element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: AB5CD2_mP18_7_a_5a_a_2a 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.6674', '0.48440118', '0.9528622', '154.3699', '0.50757975', '0.63150244', '0.82005796', '0.14828176', '0.089698557', '0.14553151', '0.12748044', '0.72978927', '0.097874504', '0.86048638', '0.89046401', '0.96236551', '0.83957193', '0.96138101', '0.75968506', '0.51393966', '0.45879966', '0.74309427', '0.99300966', '0.91526278', '0.99127386', '0.35582606', '0.58223669', '0.793376', '0.65112437', '0.86316392', '0.92554132'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'H', 'H', 'H', 'H', 'N', 'O', 'O'] representative atom coordinates = [[0.49242025 0.63150244 0.68752179] [0.85171824 0.08969856 0.00275025] [0.87251956 0.72978927 0.02960594] [0.13951362 0.89046401 0.89812087] [0.16042807 0.96138101 0.07988687] [0.48606034 0.45879966 0.77084539] [0.00699034 0.91526278 0.0017358 ] [0.64417394 0.58223669 0.56245006] [0.34887563 0.86316392 0.72558305]] spacegroup = 7 cell = [[4.211, 0, 0], [0, 4.6829, 0], [1.0839645827447, 0, 9.1477012234416]] ========================================= Step Time Energy fmax BFGS: 0 16:06:57 -71.027535 100.439901 BFGS: 1 16:06:57 -88.675543 27.754579 BFGS: 2 16:06:57 -89.247631 29.348826 BFGS: 3 16:06:57 -89.308780 41.551957 BFGS: 4 16:06:57 -90.551775 14.860482 BFGS: 5 16:06:58 -90.502413 30.980713 BFGS: 6 16:06:58 -92.851605 13.955705 BFGS: 7 16:06:58 -89.667202 49.983321 BFGS: 8 16:06:58 -93.191695 5.961464 BFGS: 9 16:06:58 -89.558623 52.082749 BFGS: 10 16:06:58 -93.437935 8.691104 BFGS: 11 16:06:58 -93.531151 5.684163 BFGS: 12 16:06:58 -93.632199 7.045031 BFGS: 13 16:06:58 -94.115798 4.918721 BFGS: 14 16:06:58 -94.522580 6.269534 BFGS: 15 16:06:58 -94.933488 7.703805 BFGS: 16 16:06:58 -95.394417 8.693479 BFGS: 17 16:06:58 -95.998102 9.154041 BFGS: 18 16:06:58 -96.854703 9.740294 BFGS: 19 16:06:58 -97.985075 10.597701 BFGS: 20 16:06:58 -99.497635 12.174208 BFGS: 21 16:06:58 -101.441064 14.327586 BFGS: 22 16:06:58 -103.512304 13.000427 BFGS: 23 16:06:58 -104.276957 16.647378 BFGS: 24 16:06:58 -105.362230 9.892336 BFGS: 25 16:06:58 -106.401892 14.552114 BFGS: 26 16:06:58 -107.920561 10.077096 BFGS: 27 16:06:58 -109.688471 12.517419 BFGS: 28 16:06:58 -111.181069 19.502242 BFGS: 29 16:06:58 -112.513506 26.129461 BFGS: 30 16:06:58 -113.882939 38.079778 BFGS: 31 16:06:58 -115.068376 36.771884 BFGS: 32 16:06:58 -116.192375 29.854138 BFGS: 33 16:06:59 -117.209763 24.682583 BFGS: 34 16:06:59 -118.428976 21.539635 BFGS: 35 16:06:59 -119.660601 20.864868 BFGS: 36 16:06:59 -120.998013 19.049326 BFGS: 37 16:06:59 -122.304748 15.821227 BFGS: 38 16:06:59 -123.497804 16.209428 BFGS: 39 16:06:59 -127.134978 15.301966 BFGS: 40 16:06:59 -130.638440 14.958717 BFGS: 41 16:06:59 -133.852333 17.837315 BFGS: 42 16:06:59 -139.326430 21.584240 BFGS: 43 16:06:59 -142.054787 32.186753 BFGS: 44 16:06:59 -143.935952 34.861050 BFGS: 45 16:06:59 -145.902804 30.813077 BFGS: 46 16:06:59 -148.386196 22.873713 BFGS: 47 16:06:59 -150.184208 20.140802 BFGS: 48 16:06:59 -151.787237 22.282670 BFGS: 49 16:06:59 -153.247699 18.039225 BFGS: 50 16:06:59 -154.656860 12.542921 BFGS: 51 16:06:59 -155.988680 17.552938 BFGS: 52 16:06:59 -157.046797 19.974450 BFGS: 53 16:07:00 -157.845646 20.061366 BFGS: 54 16:07:00 -158.484632 20.204880 BFGS: 55 16:07:00 -159.140148 21.978067 BFGS: 56 16:07:00 -159.788831 23.904326 BFGS: 57 16:07:00 -160.429997 25.200460 BFGS: 58 16:07:00 -161.046793 26.018454 BFGS: 59 16:07:00 -161.647854 26.725925 BFGS: 60 16:07:00 -162.241110 27.359932 BFGS: 61 16:07:00 -162.841025 28.039260 BFGS: 62 16:07:00 -163.450075 28.594470 BFGS: 63 16:07:01 -164.079622 29.164917 BFGS: 64 16:07:01 -164.719229 29.426751 BFGS: 65 16:07:01 -165.382566 29.720038 BFGS: 66 16:07:01 -166.051358 30.055602 BFGS: 67 16:07:01 -166.739717 30.745732 BFGS: 68 16:07:01 -167.435562 31.251322 BFGS: 69 16:07:01 -168.140526 31.637021 BFGS: 70 16:07:02 -168.848685 31.921879 BFGS: 71 16:07:02 -169.558381 32.138651 BFGS: 72 16:07:02 -170.266554 32.304944 BFGS: 73 16:07:02 -170.971828 32.438388 BFGS: 74 16:07:02 -171.673915 32.555215 BFGS: 75 16:07:02 -172.373556 32.670768 BFGS: 76 16:07:02 -173.072854 32.802853 BFGS: 77 16:07:02 -173.775123 32.921905 BFGS: 78 16:07:02 -174.444349 32.822761 BFGS: 79 16:07:02 -175.087652 32.325014 BFGS: 80 16:07:02 -175.794668 32.424789 BFGS: 81 16:07:02 -176.522983 32.549717 BFGS: 82 16:07:02 -177.333267 32.684133 BFGS: 83 16:07:02 -178.248838 32.664985 BFGS: 84 16:07:02 -179.314912 32.511350 BFGS: 85 16:07:02 -180.576773 31.993555 BFGS: 86 16:07:03 -182.076551 31.024678 BFGS: 87 16:07:03 -183.770997 29.428870 BFGS: 88 16:07:03 -185.329847 29.924546 BFGS: 89 16:07:03 -186.725871 31.333940 BFGS: 90 16:07:03 -188.062985 30.927392 BFGS: 91 16:07:03 -189.202762 30.770723 BFGS: 92 16:07:03 -190.284980 30.221309 BFGS: 93 16:07:03 -191.311721 29.481967 BFGS: 94 16:07:03 -192.256285 28.318746 BFGS: 95 16:07:03 -193.123003 27.712042 BFGS: 96 16:07:04 -193.931291 28.145013 BFGS: 97 16:07:04 -194.769656 27.727321 BFGS: 98 16:07:04 -195.637368 27.473239 BFGS: 99 16:07:04 -196.540983 27.056624 BFGS: 100 16:07:04 -197.467601 26.770438 BFGS: 101 16:07:04 -198.552316 28.655837 BFGS: 102 16:07:04 -199.928754 31.192871 BFGS: 103 16:07:04 -201.698814 34.181688 BFGS: 104 16:07:04 -203.810093 36.426596 BFGS: 105 16:07:04 -206.005582 35.340442 BFGS: 106 16:07:05 -207.938880 27.591185 BFGS: 107 16:07:05 -209.587325 24.105598 BFGS: 108 16:07:05 -211.350114 23.441563 BFGS: 109 16:07:05 -213.290690 23.572137 BFGS: 110 16:07:05 -216.602138 22.726298 BFGS: 111 16:07:05 -218.202719 42.053457 BFGS: 112 16:07:05 -219.967166 23.580255 BFGS: 113 16:07:05 -221.235335 22.505736 BFGS: 114 16:07:05 -222.431549 22.002043 BFGS: 115 16:07:05 -223.591694 21.233022 BFGS: 116 16:07:06 -224.716974 20.654954 BFGS: 117 16:07:06 -225.807573 19.917636 BFGS: 118 16:07:06 -226.878758 20.132934 BFGS: 119 16:07:06 -227.921306 20.736423 BFGS: 120 16:07:06 -228.948909 21.233701 BFGS: 121 16:07:06 -229.957162 21.706484 BFGS: 122 16:07:06 -230.951611 22.097796 BFGS: 123 16:07:06 -231.933724 22.470298 BFGS: 124 16:07:06 -232.903716 22.786293 BFGS: 125 16:07:06 -233.865477 23.088128 BFGS: 126 16:07:06 -234.815831 23.341201 BFGS: 127 16:07:06 -235.759759 23.583041 BFGS: 128 16:07:06 -236.691908 23.771670 BFGS: 129 16:07:06 -237.618937 23.946930 BFGS: 130 16:07:06 -238.534165 24.064942 BFGS: 131 16:07:07 -239.445203 24.168497 BFGS: 132 16:07:07 -240.343592 24.204686 BFGS: 133 16:07:07 -241.238560 24.220007 BFGS: 134 16:07:07 -242.117206 24.151709 BFGS: 135 16:07:07 -242.992073 24.054230 BFGS: 136 16:07:07 -243.840593 23.850692 BFGS: 137 16:07:07 -244.683499 23.593353 BFGS: 138 16:07:07 -245.481703 23.241136 BFGS: 139 16:07:07 -246.265754 22.732180 BFGS: 140 16:07:07 -246.995107 22.232328 BFGS: 141 16:07:07 -247.688934 21.429835 BFGS: 142 16:07:07 -248.332206 20.736742 BFGS: 143 16:07:07 -248.928232 19.653583 BFGS: 144 16:07:07 -249.484146 18.811664 BFGS: 145 16:07:07 -249.997502 17.724514 BFGS: 146 16:07:07 -250.481286 18.191008 BFGS: 147 16:07:07 -250.928867 18.455315 BFGS: 148 16:07:07 -251.348537 18.726925 BFGS: 149 16:07:07 -251.736442 18.891990 BFGS: 150 16:07:07 -252.098737 19.045249 BFGS: 151 16:07:08 -252.436674 19.145238 BFGS: 152 16:07:08 -252.755511 19.252929 BFGS: 153 16:07:08 -253.058072 19.317581 BFGS: 154 16:07:08 -253.348137 19.570227 BFGS: 155 16:07:08 -253.628695 20.375086 BFGS: 156 16:07:08 -253.902186 21.377726 BFGS: 157 16:07:08 -254.171054 22.042080 BFGS: 158 16:07:08 -254.436565 22.733007 BFGS: 159 16:07:08 -254.699966 23.247338 BFGS: 160 16:07:08 -254.962197 23.731276 BFGS: 161 16:07:08 -255.224060 24.108498 BFGS: 162 16:07:08 -255.485822 24.447152 BFGS: 163 16:07:08 -255.747979 24.707576 BFGS: 164 16:07:08 -256.011171 24.944504 BFGS: 165 16:07:08 -256.275507 25.133982 BFGS: 166 16:07:08 -256.541368 25.312316 BFGS: 167 16:07:08 -256.808392 25.463393 BFGS: 168 16:07:08 -257.079786 25.615487 BFGS: 169 16:07:08 -257.358859 25.701649 BFGS: 170 16:07:08 -257.650104 25.825147 BFGS: 171 16:07:08 -257.954480 25.827121 BFGS: 172 16:07:09 -258.278091 26.065724 BFGS: 173 16:07:09 -258.591296 26.636627 BFGS: 174 16:07:09 -258.957160 26.557799 BFGS: 175 16:07:09 -259.341952 26.617315 BFGS: 176 16:07:09 -259.759585 26.441159 BFGS: 177 16:07:09 -260.195792 26.720787 BFGS: 178 16:07:09 -260.682067 25.340663 BFGS: 179 16:07:09 -261.165924 24.832593 BFGS: 180 16:07:09 -261.501450 28.406279 BFGS: 181 16:07:09 -262.125163 27.837260 BFGS: 182 16:07:09 -262.806306 27.186087 BFGS: 183 16:07:09 -263.573891 26.793779 BFGS: 184 16:07:09 -264.264176 26.619623 BFGS: 185 16:07:09 -265.255996 24.482713 BFGS: 186 16:07:09 -266.164276 23.060355 BFGS: 187 16:07:09 -267.070767 22.277232 BFGS: 188 16:07:09 -267.984341 23.312347 BFGS: 189 16:07:09 -268.872215 24.080983 BFGS: 190 16:07:09 -269.782637 24.855863 BFGS: 191 16:07:10 -270.767545 25.575187 BFGS: 192 16:07:10 -271.781164 26.262616 BFGS: 193 16:07:10 -272.834130 26.859682 BFGS: 194 16:07:10 -273.905856 27.426514 BFGS: 195 16:07:10 -275.009512 27.928019 BFGS: 196 16:07:10 -276.125119 28.413776 BFGS: 197 16:07:10 -277.267688 28.845523 BFGS: 198 16:07:10 -278.413545 29.272368 BFGS: 199 16:07:10 -279.584524 29.635890 BFGS: 200 16:07:10 -280.748249 30.007984 BFGS: 201 16:07:10 -281.949402 30.279534 BFGS: 202 16:07:10 -283.067052 30.711205 BFGS: 203 16:07:10 -284.215486 30.982983 BFGS: 204 16:07:10 -285.345522 31.173594 BFGS: 205 16:07:10 -286.371174 31.283038 BFGS: 206 16:07:10 -287.713646 31.123916 BFGS: 207 16:07:10 -288.887653 30.911107 BFGS: 208 16:07:10 -290.047142 30.625432 BFGS: 209 16:07:10 -291.172890 30.284959 BFGS: 210 16:07:10 -292.252655 30.192083 BFGS: 211 16:07:10 -293.283246 30.087865 BFGS: 212 16:07:10 -294.279756 29.766963 BFGS: 213 16:07:11 -295.270073 29.048917 BFGS: 214 16:07:11 -296.274469 29.155096 BFGS: 215 16:07:11 -297.306531 29.485382 BFGS: 216 16:07:11 -298.371302 29.785789 BFGS: 217 16:07:11 -299.474645 29.858996 BFGS: 218 16:07:11 -300.611604 30.147838 BFGS: 219 16:07:11 -301.784005 30.072014 BFGS: 220 16:07:11 -302.973250 30.611654 BFGS: 221 16:07:11 -304.189605 30.764037 BFGS: 222 16:07:11 -305.403412 31.090501 BFGS: 223 16:07:11 -306.635963 31.107501 BFGS: 224 16:07:11 -307.829691 31.034809 BFGS: 225 16:07:11 -309.053537 30.811463 BFGS: 226 16:07:11 -310.299410 30.785235 BFGS: 227 16:07:11 -311.556611 30.487449 BFGS: 228 16:07:11 -312.818415 30.280728 BFGS: 229 16:07:11 -314.090359 29.881072 BFGS: 230 16:07:11 -315.367118 29.515129 BFGS: 231 16:07:11 -316.649967 28.905174 BFGS: 232 16:07:11 -317.933399 28.208601 BFGS: 233 16:07:12 -319.216181 27.162951 BFGS: 234 16:07:12 -320.493834 27.729489 BFGS: 235 16:07:12 -321.763484 28.410777 BFGS: 236 16:07:12 -323.023745 29.236978 BFGS: 237 16:07:12 -324.279401 30.520345 BFGS: 238 16:07:12 -325.544118 32.283063 BFGS: 239 16:07:12 -326.825286 34.803851 BFGS: 240 16:07:12 -328.116010 37.599521 BFGS: 241 16:07:12 -329.367009 41.399179 BFGS: 242 16:07:12 -330.548574 41.777096 BFGS: 243 16:07:12 -331.725925 46.549376 BFGS: 244 16:07:12 -333.741992 38.474321 BFGS: 245 16:07:12 -335.814631 31.126030 BFGS: 246 16:07:12 -337.294863 27.835289 BFGS: 247 16:07:12 -338.403197 23.942586 BFGS: 248 16:07:13 -339.433663 22.321267 BFGS: 249 16:07:13 -340.337117 20.510562 BFGS: 250 16:07:13 -341.190465 19.362565 BFGS: 251 16:07:13 -341.928924 19.774905 BFGS: 252 16:07:13 -342.546915 19.892524 BFGS: 253 16:07:13 -343.099457 20.954639 BFGS: 254 16:07:13 -343.616436 22.042383 BFGS: 255 16:07:13 -344.118288 23.714751 BFGS: 256 16:07:13 -344.665511 25.525638 BFGS: 257 16:07:13 -345.257235 27.895396 BFGS: 258 16:07:13 -345.946796 30.255030 BFGS: 259 16:07:13 -346.665594 33.002153 BFGS: 260 16:07:14 -347.424207 35.840177 BFGS: 261 16:07:14 -348.345601 38.687140 BFGS: 262 16:07:14 -349.538163 42.521317 BFGS: 263 16:07:14 -350.997981 47.143858 BFGS: 264 16:07:14 -352.739899 50.991877 BFGS: 265 16:07:14 -354.688426 54.292917 BFGS: 266 16:07:14 -356.811087 56.648329 BFGS: 267 16:07:14 -359.016966 58.505053 BFGS: 268 16:07:14 -361.271298 59.558620 BFGS: 269 16:07:15 -363.503326 60.251318 BFGS: 270 16:07:15 -365.684006 60.192655 BFGS: 271 16:07:15 -367.913915 60.450492 BFGS: 272 16:07:15 -370.309375 59.339268 BFGS: 273 16:07:16 -372.450315 58.238749 BFGS: 274 16:07:16 -374.609560 54.459454 BFGS: 275 16:07:16 -376.591041 52.147378 BFGS: 276 16:07:16 -378.511776 50.427820 BFGS: 277 16:07:16 -380.312507 49.047819 BFGS: 278 16:07:16 -382.074503 46.628440 BFGS: 279 16:07:16 -383.760642 44.599351 BFGS: 280 16:07:16 -385.424874 40.630673 BFGS: 281 16:07:17 -386.993067 36.036117 BFGS: 282 16:07:17 -388.339648 27.333449 BFGS: 283 16:07:17 -389.795425 23.744395 BFGS: 284 16:07:17 -391.513179 20.937942 BFGS: 285 16:07:17 -392.769611 23.123497 BFGS: 286 16:07:17 -393.965864 28.362291 BFGS: 287 16:07:17 -395.076793 30.077020 BFGS: 288 16:07:17 -395.985849 26.781142 BFGS: 289 16:07:17 -396.719052 25.433118 BFGS: 290 16:07:18 -397.444280 18.258709 BFGS: 291 16:07:18 -398.040527 17.679529 BFGS: 292 16:07:18 -398.776526 12.159162 BFGS: 293 16:07:18 -399.442326 10.360530 BFGS: 294 16:07:18 -399.994897 10.208617 BFGS: 295 16:07:19 -400.478196 9.299551 BFGS: 296 16:07:19 -400.872355 11.994865 BFGS: 297 16:07:19 -401.302696 13.045247 BFGS: 298 16:07:19 -401.684290 13.385911 BFGS: 299 16:07:20 -402.029761 12.585254 BFGS: 300 16:07:20 -402.345691 11.989988 BFGS: 301 16:07:20 -402.625594 11.203890 BFGS: 302 16:07:21 -402.897454 10.397315 BFGS: 303 16:07:21 -403.158240 9.700910 BFGS: 304 16:07:21 -403.432368 9.289490 BFGS: 305 16:07:21 -403.718576 8.806113 BFGS: 306 16:07:21 -404.029629 8.135796 BFGS: 307 16:07:21 -404.342591 7.798076 BFGS: 308 16:07:22 -404.618297 5.764595 BFGS: 309 16:07:22 -404.822182 4.752337 BFGS: 310 16:07:22 -404.936805 4.524554 BFGS: 311 16:07:23 -405.096492 6.841184 BFGS: 312 16:07:23 -405.223237 5.353441 BFGS: 313 16:07:23 -405.405878 5.416371 BFGS: 314 16:07:23 -405.539686 5.695425 BFGS: 315 16:07:24 -405.648265 5.818852 BFGS: 316 16:07:24 -405.752133 6.857710 BFGS: 317 16:07:24 -405.853850 7.651728 BFGS: 318 16:07:24 -405.953706 8.227485 BFGS: 319 16:07:25 -406.052214 8.636522 BFGS: 320 16:07:25 -406.149097 8.903117 BFGS: 321 16:07:25 -406.244340 9.055475 BFGS: 322 16:07:26 -406.337930 9.114585 BFGS: 323 16:07:26 -406.429874 9.097450 BFGS: 324 16:07:26 -406.520184 9.017356 BFGS: 325 16:07:26 -406.608876 8.884890 BFGS: 326 16:07:27 -406.695966 8.708535 BFGS: 327 16:07:27 -406.781510 8.495213 BFGS: 328 16:07:27 -406.865072 8.252015 BFGS: 329 16:07:27 -406.947454 7.984755 BFGS: 330 16:07:27 -407.028238 7.692887 BFGS: 331 16:07:28 -407.107523 7.382706 BFGS: 332 16:07:28 -407.185113 7.054312 BFGS: 333 16:07:28 -407.261044 6.718902 BFGS: 334 16:07:28 -407.335841 6.379955 BFGS: 335 16:07:29 -407.409165 6.033530 BFGS: 336 16:07:29 -407.481191 5.685487 BFGS: 337 16:07:29 -407.551938 5.338473 BFGS: 338 16:07:29 -407.621511 4.996516 BFGS: 339 16:07:30 -407.690006 4.853433 BFGS: 340 16:07:30 -407.757260 4.758726 BFGS: 341 16:07:30 -407.823876 4.856331 BFGS: 342 16:07:30 -407.889666 5.077564 BFGS: 343 16:07:31 -407.954854 5.298839 BFGS: 344 16:07:31 -408.019489 5.514909 BFGS: 345 16:07:31 -408.083715 5.728164 BFGS: 346 16:07:32 -408.147616 5.936661 BFGS: 347 16:07:32 -408.211304 6.141215 BFGS: 348 16:07:32 -408.274989 6.338213 BFGS: 349 16:07:32 -408.337587 6.509058 BFGS: 350 16:07:32 -408.401100 6.719140 BFGS: 351 16:07:33 -408.464417 6.892963 BFGS: 352 16:07:33 -408.528175 7.083655 BFGS: 353 16:07:33 -408.592026 7.259944 BFGS: 354 16:07:33 -408.656466 7.441122 BFGS: 355 16:07:34 -408.720906 7.601088 BFGS: 356 16:07:34 -408.785899 7.771633 BFGS: 357 16:07:34 -408.850804 7.917833 BFGS: 358 16:07:34 -408.916351 8.083707 BFGS: 359 16:07:34 -408.982275 8.229309 BFGS: 360 16:07:35 -409.048868 8.379257 BFGS: 361 16:07:35 -409.115633 8.512217 BFGS: 362 16:07:35 -409.182992 8.661168 BFGS: 363 16:07:35 -409.250455 8.790386 BFGS: 364 16:07:36 -409.318525 8.914162 BFGS: 365 16:07:36 -409.386240 9.018723 BFGS: 366 16:07:36 -409.455487 9.172724 BFGS: 367 16:07:36 -409.524808 9.273459 BFGS: 368 16:07:36 -409.595219 9.419013 BFGS: 369 16:07:37 -409.666241 9.529196 BFGS: 370 16:07:37 -409.737722 9.649903 BFGS: 371 16:07:37 -409.809991 9.759978 BFGS: 372 16:07:37 -409.882922 9.865836 BFGS: 373 16:07:38 -409.956531 9.970524 BFGS: 374 16:07:38 -410.031027 10.075839 BFGS: 375 16:07:38 -410.106318 10.174474 BFGS: 376 16:07:38 -410.182567 10.275567 BFGS: 377 16:07:38 -410.259729 10.369502 BFGS: 378 16:07:39 -410.338129 10.475583 BFGS: 379 16:07:39 -410.417273 10.564521 BFGS: 380 16:07:39 -410.497744 10.658457 BFGS: 381 16:07:39 -410.579333 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8.219695 BFGS: 675 16:08:35 -564.403349 9.417229 BFGS: 676 16:08:35 -564.440969 9.347397 BFGS: 677 16:08:35 -564.486393 9.292251 BFGS: 678 16:08:36 -564.520836 8.677236 BFGS: 679 16:08:36 -564.617947 7.253443 BFGS: 680 16:08:36 -564.726604 5.849036 BFGS: 681 16:08:36 -564.932708 5.301727 BFGS: 682 16:08:37 -565.135817 4.882894 BFGS: 683 16:08:37 -565.297095 3.946755 BFGS: 684 16:08:37 -565.381332 2.262000 BFGS: 685 16:08:37 -565.420312 2.108255 BFGS: 686 16:08:38 -565.443118 2.212627 BFGS: 687 16:08:38 -565.457101 2.200213 BFGS: 688 16:08:38 -565.465140 2.123537 BFGS: 689 16:08:38 -565.470234 2.623759 BFGS: 690 16:08:38 -565.473507 3.091376 BFGS: 691 16:08:39 -565.475849 3.728055 BFGS: 692 16:08:39 -565.476993 3.902967 BFGS: 693 16:08:39 -565.481166 4.720009 BFGS: 694 16:08:39 -565.484338 4.969896 BFGS: 695 16:08:40 -565.495933 5.520900 BFGS: 696 16:08:40 -565.521037 5.973339 BFGS: 697 16:08:40 -565.580438 6.403235 BFGS: 698 16:08:41 -565.656344 7.282957 BFGS: 699 16:08:41 -565.745085 7.970423 BFGS: 700 16:08:41 -565.844336 8.481546 BFGS: 701 16:08:41 -565.950405 8.862267 BFGS: 702 16:08:42 -566.060121 9.151392 BFGS: 703 16:08:42 -566.173042 9.367618 BFGS: 704 16:08:42 -566.288562 9.533043 BFGS: 705 16:08:42 -566.404630 9.655438 BFGS: 706 16:08:43 -566.523342 9.741435 BFGS: 707 16:08:43 -566.641515 9.791094 BFGS: 708 16:08:43 -566.759906 9.826686 BFGS: 709 16:08:44 -566.878313 9.838101 BFGS: 710 16:08:44 -566.997747 9.836216 BFGS: 711 16:08:44 -567.116636 9.805973 BFGS: 712 16:08:44 -567.235683 9.764098 BFGS: 713 16:08:45 -567.356583 9.706852 BFGS: 714 16:08:45 -567.479362 9.649474 BFGS: 715 16:08:45 -567.602458 9.597883 BFGS: 716 16:08:46 -567.728316 9.545604 BFGS: 717 16:08:46 -567.857678 9.506981 BFGS: 718 16:08:46 -567.995663 9.444921 BFGS: 719 16:08:47 -568.147657 9.404632 BFGS: 720 16:08:47 -568.300006 9.333381 BFGS: 721 16:08:47 -568.460405 9.274495 BFGS: 722 16:08:47 -568.630989 9.150647 BFGS: 723 16:08:47 -568.812328 9.042081 BFGS: 724 16:08:48 -569.004373 8.872710 BFGS: 725 16:08:48 -569.208960 8.736572 BFGS: 726 16:08:48 -569.426171 8.526631 BFGS: 727 16:08:48 -569.656207 8.382795 BFGS: 728 16:08:49 -569.901308 8.116893 BFGS: 729 16:08:49 -570.160964 8.029735 BFGS: 730 16:08:49 -570.356394 8.674754 BFGS: 731 16:08:49 -570.668300 8.281575 BFGS: 732 16:08:50 -570.986319 7.980951 BFGS: 733 16:08:50 -571.326572 7.630526 BFGS: 734 16:08:50 -571.683067 7.303374 BFGS: 735 16:08:50 -572.060652 6.964291 BFGS: 736 16:08:51 -572.458903 6.757733 BFGS: 737 16:08:51 -572.880203 6.891975 BFGS: 738 16:08:51 -573.324324 7.010461 BFGS: 739 16:08:51 -573.795192 7.155812 BFGS: 740 16:08:52 -574.292975 7.280438 BFGS: 741 16:08:52 -574.820191 7.396324 BFGS: 742 16:08:52 -575.377396 7.520041 BFGS: 743 16:08:52 -575.965817 7.655812 BFGS: 744 16:08:53 -576.588203 7.779112 BFGS: 745 16:08:53 -577.246665 7.925253 BFGS: 746 16:08:53 -577.944368 8.061263 BFGS: 747 16:08:53 -578.686758 8.219043 BFGS: 748 16:08:54 -579.473614 8.375761 BFGS: 749 16:08:54 -580.308607 8.601915 BFGS: 750 16:08:54 -581.195226 8.945376 BFGS: 751 16:08:55 -582.137661 9.323311 BFGS: 752 16:08:55 -583.139387 9.706767 BFGS: 753 16:08:55 -584.205803 10.114209 BFGS: 754 16:08:55 -585.340503 10.549309 BFGS: 755 16:08:56 -586.548954 10.998040 BFGS: 756 16:08:56 -587.835929 11.470194 BFGS: 757 16:08:56 -589.204543 11.957715 BFGS: 758 16:08:57 -590.662167 12.473567 BFGS: 759 16:08:57 -592.211303 13.015236 BFGS: 760 16:08:57 -593.859020 13.569746 BFGS: 761 16:08:58 -595.612126 14.158918 BFGS: 762 16:08:58 -597.475639 14.777002 BFGS: 763 16:08:58 -599.448093 15.414548 BFGS: 764 16:08:59 -601.547619 16.078164 BFGS: 765 16:08:59 -603.769086 16.775798 BFGS: 766 16:08:59 -606.123963 17.490635 BFGS: 767 16:09:00 -608.612773 18.220174 BFGS: 768 16:09:00 -611.241078 18.967836 BFGS: 769 16:09:00 -614.015682 19.711822 BFGS: 770 16:09:00 -616.943231 20.468251 BFGS: 771 16:09:01 -620.018496 21.206329 BFGS: 772 16:09:01 -623.246776 21.922442 BFGS: 773 16:09:01 -626.625977 22.619243 BFGS: 774 16:09:02 -630.147102 23.263746 BFGS: 775 16:09:02 -633.819001 23.859384 BFGS: 776 16:09:02 -637.636677 24.401294 BFGS: 777 16:09:03 -641.532713 24.849014 BFGS: 778 16:09:03 -645.027680 25.107419 BFGS: 779 16:09:03 -648.495173 25.261308 BFGS: 780 16:09:04 -651.733968 25.285790 BFGS: 781 16:09:04 -654.682536 25.218723 BFGS: 782 16:09:04 -657.271101 25.088725 BFGS: 783 16:09:05 -659.518344 24.926533 BFGS: 784 16:09:05 -661.447995 24.735082 BFGS: 785 16:09:05 -663.141640 24.585307 BFGS: 786 16:09:06 -664.632546 24.445003 BFGS: 787 16:09:06 -666.009933 24.357674 BFGS: 788 16:09:07 -667.300635 24.269875 BFGS: 789 16:09:07 -668.557474 24.195869 BFGS: 790 16:09:07 -669.801255 24.114558 BFGS: 791 16:09:08 -671.040193 24.031614 BFGS: 792 16:09:08 -672.276346 23.940268 BFGS: 793 16:09:08 -673.507604 25.057174 BFGS: 794 16:09:09 -674.746489 26.458898 BFGS: 795 16:09:09 -675.972779 27.860385 BFGS: 796 16:09:09 -677.223046 29.380024 BFGS: 797 16:09:10 -678.440522 30.792570 BFGS: 798 16:09:10 -679.708763 32.425196 BFGS: 799 16:09:11 -680.935561 33.902452 BFGS: 800 16:09:11 -682.204586 35.546920 BFGS: 801 16:09:11 -683.457055 37.104824 BFGS: 802 16:09:12 -684.737270 38.749322 BFGS: 803 16:09:12 -686.011624 40.342778 BFGS: 804 16:09:12 -687.308978 42.017342 BFGS: 805 16:09:13 -688.603823 43.625101 BFGS: 806 16:09:13 -689.918627 45.339983 BFGS: 807 16:09:14 -691.230575 46.940390 BFGS: 808 16:09:14 -692.562880 48.729518 BFGS: 809 16:09:14 -693.884405 50.276330 BFGS: 810 16:09:15 -695.233786 52.208647 BFGS: 811 16:09:15 -696.561890 53.667670 BFGS: 812 16:09:16 -697.917323 55.681010 BFGS: 813 16:09:16 -699.262998 57.182202 BFGS: 814 16:09:16 -700.630116 59.172593 BFGS: 815 16:09:17 -702.005409 60.778315 BFGS: 816 16:09:17 -703.391526 62.667070 BFGS: 817 16:09:18 -704.799014 64.307452 BFGS: 818 16:09:18 -706.202367 66.050059 BFGS: 819 16:09:19 -707.638258 67.588481 BFGS: 820 16:09:19 -709.041991 69.041290 BFGS: 821 16:09:19 -710.497209 70.259415 BFGS: 822 16:09:20 -711.859226 71.186549 BFGS: 823 16:09:20 -713.329794 72.037286 BFGS: 824 16:09:21 -714.600767 72.288932 BFGS: 825 16:09:21 -715.924231 72.451545 BFGS: 826 16:09:22 -717.188319 72.139785 BFGS: 827 16:09:22 -718.525989 70.374510 BFGS: 828 16:09:22 -720.039378 69.637035 BFGS: 829 16:09:23 -721.685733 59.378010 BFGS: 830 16:09:23 -723.449757 61.368492 BFGS: 831 16:09:24 -725.896640 43.038968 BFGS: 832 16:09:24 -727.789233 43.427080 BFGS: 833 16:09:24 -729.509243 39.130588 BFGS: 834 16:09:25 -731.132728 36.826562 BFGS: 835 16:09:25 -732.834680 33.965351 BFGS: 836 16:09:26 -734.611786 29.554644 BFGS: 837 16:09:26 -735.945948 29.968225 BFGS: 838 16:09:26 -737.586776 29.277338 BFGS: 839 16:09:27 -738.750612 27.162072 BFGS: 840 16:09:27 -739.568481 25.399225 BFGS: 841 16:09:27 -740.324042 22.312648 BFGS: 842 16:09:28 -741.450834 16.354896 BFGS: 843 16:09:28 -742.520699 14.886166 BFGS: 844 16:09:29 -743.359453 11.232254 BFGS: 845 16:09:29 -744.047538 9.149572 BFGS: 846 16:09:29 -744.732409 10.537053 BFGS: 847 16:09:30 -745.228232 13.358901 BFGS: 848 16:09:30 -745.670080 13.334536 BFGS: 849 16:09:31 -746.047179 15.893737 BFGS: 850 16:09:31 -746.493934 16.068197 BFGS: 851 16:09:32 -747.013011 16.451328 BFGS: 852 16:09:32 -747.657600 17.100680 BFGS: 853 16:09:32 -748.424245 18.655409 BFGS: 854 16:09:33 -749.325331 19.090987 BFGS: 855 16:09:33 -750.369356 19.088587 BFGS: 856 16:09:34 -751.497441 18.119887 BFGS: 857 16:09:34 -752.660759 16.135180 BFGS: 858 16:09:35 -753.496016 15.062874 BFGS: 859 16:09:35 -754.164937 14.078143 BFGS: 860 16:09:36 -754.745254 15.274481 BFGS: 861 16:09:36 -755.575310 19.685191 BFGS: 862 16:09:36 -756.339581 18.664812 BFGS: 863 16:09:37 -757.359619 18.424691 BFGS: 864 16:09:37 -758.520120 13.754008 BFGS: 865 16:09:38 -759.759831 12.722955 BFGS: 866 16:09:38 -760.864745 13.408127 BFGS: 867 16:09:39 -761.728415 13.463051 BFGS: 868 16:09:39 -762.630879 12.538373 BFGS: 869 16:09:39 -763.485792 12.604749 BFGS: 870 16:09:40 -764.424848 12.527546 BFGS: 871 16:09:40 -765.224887 12.257130 BFGS: 872 16:09:41 -766.119117 10.952302 BFGS: 873 16:09:41 -766.826639 10.610388 BFGS: 874 16:09:42 -767.608982 9.122691 BFGS: 875 16:09:42 -768.235771 8.077102 BFGS: 876 16:09:42 -768.719208 6.766988 BFGS: 877 16:09:43 -769.007372 8.117210 BFGS: 878 16:09:43 -769.190406 5.061009 BFGS: 879 16:09:44 -769.316055 4.562977 BFGS: 880 16:09:44 -769.406894 4.176501 BFGS: 881 16:09:45 -769.487594 4.348236 BFGS: 882 16:09:45 -769.591073 5.471906 BFGS: 883 16:09:46 -769.661676 4.492735 BFGS: 884 16:09:46 -769.725772 5.349030 BFGS: 885 16:09:47 -769.785184 5.984916 BFGS: 886 16:09:47 -769.811153 5.864966 BFGS: 887 16:09:47 -769.828849 6.077100 BFGS: 888 16:09:48 -769.842228 5.990932 BFGS: 889 16:09:48 -769.853659 6.188129 BFGS: 890 16:09:49 -769.863715 6.211555 BFGS: 891 16:09:49 -769.873358 6.235003 BFGS: 892 16:09:50 -769.881763 6.176901 BFGS: 893 16:09:50 -769.889117 6.053485 BFGS: 894 16:09:51 -769.895380 5.730376 BFGS: 895 16:09:51 -769.902627 5.426356 BFGS: 896 16:09:52 -769.914784 5.225071 BFGS: 897 16:09:52 -769.939850 5.173820 BFGS: 898 16:09:52 -769.986322 5.192751 BFGS: 899 16:09:53 -770.035463 5.392585 BFGS: 900 16:09:53 -770.086471 5.607979 BFGS: 901 16:09:54 -770.133522 5.870188 BFGS: 902 16:09:54 -770.169426 6.060424 BFGS: 903 16:09:55 -770.184068 6.101851 BFGS: 904 16:09:55 -770.190251 6.052665 BFGS: 905 16:09:55 -770.197396 6.552719 BFGS: 906 16:09:56 -770.199608 6.588913 BFGS: 907 16:09:56 -770.201854 6.632370 BFGS: 908 16:09:57 -770.202269 6.608533 BFGS: 909 16:09:57 -770.202821 6.587160 BFGS: 910 16:09:58 -770.203030 6.593558 BFGS: 911 16:09:58 -770.203373 6.626150 BFGS: 912 16:09:59 -770.203485 6.640588 BFGS: 913 16:09:59 -770.203550 6.646657 BFGS: 914 16:09:59 -770.203578 6.643616 BFGS: 915 16:10:00 -770.203594 6.636552 BFGS: 916 16:10:00 -770.203599 6.631826 BFGS: 917 16:10:00 -770.203604 6.621932 BFGS: 918 16:10:01 -770.203605 6.620570 BFGS: 919 16:10:01 -770.203606 6.617053 BFGS: 920 16:10:02 -770.203608 6.615154 BFGS: 921 16:10:02 -770.203615 6.610420 BFGS: 922 16:10:02 -770.203628 6.605193 BFGS: 923 16:10:03 -770.203665 6.596876 BFGS: 924 16:10:03 -770.203756 6.586870 BFGS: 925 16:10:04 -770.203997 6.573882 BFGS: 926 16:10:04 -770.204609 6.560116 BFGS: 927 16:10:05 -770.206219 6.548196 BFGS: 928 16:10:05 -770.210381 6.546789 BFGS: 929 16:10:06 -770.221289 6.568448 BFGS: 930 16:10:06 -770.249603 6.665858 BFGS: 931 16:10:06 -770.322356 6.897663 BFGS: 932 16:10:07 -770.486951 7.395446 BFGS: 933 16:10:07 -770.667803 7.761188 BFGS: 934 16:10:08 -770.863766 7.979310 BFGS: 935 16:10:08 -771.069928 8.106174 BFGS: 936 16:10:09 -771.282014 8.164433 BFGS: 937 16:10:09 -771.497701 8.167515 BFGS: 938 16:10:09 -771.715268 8.121993 BFGS: 939 16:10:10 -771.933005 8.046392 BFGS: 940 16:10:10 -772.150637 7.923282 BFGS: 941 16:10:10 -772.366103 7.776413 BFGS: 942 16:10:11 -772.579944 7.635845 BFGS: 943 16:10:11 -772.789441 7.494478 BFGS: 944 16:10:12 -772.995694 7.326183 BFGS: 945 16:10:12 -773.197676 7.126800 BFGS: 946 16:10:12 -773.393962 6.896030 BFGS: 947 16:10:13 -773.583392 6.637962 BFGS: 948 16:10:13 -773.765112 6.341726 BFGS: 949 16:10:14 -773.937399 6.011549 BFGS: 950 16:10:14 -774.099915 5.649418 BFGS: 951 16:10:14 -774.250454 5.245633 BFGS: 952 16:10:15 -774.387660 4.810681 BFGS: 953 16:10:15 -774.509097 4.333044 BFGS: 954 16:10:16 -774.614291 3.828599 BFGS: 955 16:10:16 -774.700533 3.270914 BFGS: 956 16:10:16 -774.765947 2.706412 BFGS: 957 16:10:17 -774.808347 2.093956 BFGS: 958 16:10:17 -774.824787 1.681254 BFGS: 959 16:10:18 -774.827544 1.729771 BFGS: 960 16:10:18 -774.830057 1.679340 BFGS: 961 16:10:19 -774.832761 1.681713 BFGS: 962 16:10:19 -774.833251 1.669357 BFGS: 963 16:10:19 -774.833506 1.667903 BFGS: 964 16:10:20 -774.833562 1.649508 BFGS: 965 16:10:20 -774.833602 1.653236 BFGS: 966 16:10:21 -774.833638 1.666372 BFGS: 967 16:10:21 -774.833660 1.674587 BFGS: 968 16:10:22 -774.833697 1.683006 BFGS: 969 16:10:22 -774.833764 1.689062 BFGS: 970 16:10:23 -774.833922 1.694019 BFGS: 971 16:10:23 -774.834294 1.699150 BFGS: 972 16:10:24 -774.835213 1.710728 BFGS: 973 16:10:24 -774.837482 1.751392 BFGS: 974 16:10:24 -774.842935 1.866713 BFGS: 975 16:10:25 -774.856582 2.174478 BFGS: 976 16:10:25 -774.886396 2.697688 BFGS: 977 16:10:26 -774.931309 3.026458 BFGS: 978 16:10:26 -774.978375 2.886503 BFGS: 979 16:10:27 -775.026767 2.269262 BFGS: 980 16:10:27 -775.064637 0.913243 BFGS: 981 16:10:28 -775.069181 0.285623 BFGS: 982 16:10:28 -775.069924 0.068265 BFGS: 983 16:10:29 -775.069990 0.028845 BFGS: 984 16:10:29 -775.069997 0.010986 BFGS: 985 16:10:29 -775.069998 0.001800 BFGS: 986 16:10:30 -775.069998 0.000830 BFGS: 987 16:10:30 -775.069998 0.000155 BFGS: 988 16:10:31 -775.069998 0.000053 BFGS: 989 16:10:31 -775.069998 0.000020 BFGS: 990 16:10:31 -775.069998 0.000005 BFGS: 991 16:10:32 -775.069998 0.000002 BFGS: 992 16:10:32 -775.069998 0.000000 BFGS: 993 16:10:33 -775.069998 0.000000 BFGS: 994 16:10:33 -775.069998 0.000000 BFGS: 995 16:10:33 -775.069998 0.000000 BFGS: 996 16:10:34 -775.069998 0.000000 Minimization converged after 996 steps. Maximum force component: 1.1342275187207336e-08 eV/Angstrom Maximum stress component: 8.985456064000183e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'O', 'O', 'O', 'O'] basis = [[0.33766151 0.75 0.03336166] [0.33766151 0.25 0.53336166] [0.48020599 0.50890614 0.1525135 ] [0.48020599 0.49109386 0.6525135 ] [0.48020599 0.99109386 0.1525135 ] [0.48020599 0.00890614 0.6525135 ] [0.18681262 0.75 0.25031129] [0.18681262 0.25 0.75031129] [0.15477145 0.14777977 0.26099168] [0.15477145 0.85222023 0.76099168] [0.15477145 0.64777977 0.76099168] [0.15477145 0.35222023 0.26099168] [0.18234734 0.25 0.08513305] [0.18234734 0.75 0.58513305] [0.42339148 0.45776417 0.83811834] [0.42339148 0.54223583 0.33811834] [0.42339148 0.04223583 0.83811834] [0.42339148 0.95776417 0.33811834]] cellpar = Cell([[1.3743421935735245, -1.2309439121278913e-17, 0.022375399065329333], [-8.537046871488767e-18, 2.929183254940073, 4.1872292416253525e-17], [4.060735345997425, 5.89042465239103e-17, 3.893179619880842]]) forces = [[ 1.19832769e-09 -7.42246825e-10 -3.08489539e-09] [ 1.19832769e-09 7.42246825e-10 -3.08489539e-09] [ 4.13787479e-09 4.44904486e-09 2.71010822e-09] [ 4.13787479e-09 -4.44904486e-09 2.71010822e-09] [-3.15393214e-09 2.01241971e-09 8.87604669e-10] [-3.15393214e-09 -2.01241971e-09 8.87604669e-10] [ 7.18098633e-09 -3.89458313e-09 2.61415146e-09] [ 7.18098633e-09 3.89458313e-09 2.61415146e-09] [ 9.33548328e-09 -1.43092077e-09 5.61252670e-10] [ 9.33548328e-09 1.43092077e-09 5.61252670e-10] [-2.00561964e-09 -2.28145194e-09 -2.08722741e-09] [-2.00561964e-09 2.28145194e-09 -2.08722741e-09] [-4.92498298e-09 -3.44472460e-09 -3.68342881e-09] [-4.92498298e-09 3.44472460e-09 -3.68342881e-09] [-4.25897560e-10 -2.58942910e-09 2.52890947e-09] [-4.25897560e-10 2.58942910e-09 2.52890947e-09] [-1.13422752e-08 -2.88250352e-09 -4.46447740e-10] [-1.13422752e-08 2.88250352e-09 -4.46447740e-10]] stress = [-8.98545606e-10 -3.99114117e-10 -7.65633462e-10 -2.34457949e-27 1.65254412e-10 -5.86436672e-28] energy per atom = -43.05944432211979 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB5CD2_mP18_7_a_5a_a_2a, while relaxed is AB5CD2_oI18_44_b_a2c_a_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.