element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: AB5C3D4_mP52_14_e_5e_3e_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', 'x13', 'y13', 'z13'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.5691', '0.96921497', '0.9252897', '108.0985', '0.19951625', '0.58968308', '0.94441775', '0.41105682', '0.54513565', '0.15390134', '0.36324629', '0.74725162', '0.10149671', '0.12858936', '0.82228988', '0.87225137', '0.99905835', '0.66858668', '0.74961059', '0.23191663', '0.35455642', '0.98076304', '0.3091149', '0.081169146', '0.054888367', '0.33462458', '0.6280528', '0.074253985', '0.10211308', '0.70265317', '0.84780022', '0.34637758', '0.22762237', '0.097703356', '0.18491889', '0.047172296', '0.92462138', '0.3987115', '0.97114817', '0.14543551', '0.15414147', '0.43941357', '0.9033395'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'O', 'O', 'O', 'O'] representative atom coordinates = [[8.0048375e-01 5.8968308e-01 8.5606600e-01] [5.8894318e-01 5.4513565e-01 4.3504184e-01] [6.3675371e-01 7.4725162e-01 5.3525700e-01] [8.7141064e-01 8.2228988e-01 9.9915927e-01] [9.4165000e-04 6.6858668e-01 2.5133106e-01] [7.6808337e-01 3.5455642e-01 7.8732033e-01] [6.9088510e-01 8.1169146e-02 6.3599673e-01] [6.6537542e-01 6.2805280e-01 5.9112144e-01] [8.9788692e-01 7.0265317e-01 5.0086700e-02] [6.5362242e-01 2.2762237e-01 5.5591906e-01] [8.1508111e-01 4.7172296e-02 8.9045973e-01] [6.0128850e-01 9.7114817e-01 4.5585299e-01] [8.4585853e-01 4.3941357e-01 9.4251903e-01]] spacegroup = 14 cell = [[13.3608, 0, 0], [0, 8.3053, 0], [-6.2851250179612, 0, 4.8337003132795]] ========================================= Step Time Energy fmax BFGS: 0 16:06:58 -248.557342 110.403015 BFGS: 1 16:06:58 -296.119477 53.892523 BFGS: 2 16:06:58 -312.474115 38.196758 BFGS: 3 16:06:58 -314.804985 53.442673 BFGS: 4 16:06:58 -313.796498 47.346371 BFGS: 5 16:06:58 -321.820005 20.217558 BFGS: 6 16:06:58 -328.255741 14.121095 BFGS: 7 16:06:58 -331.017470 10.793816 BFGS: 8 16:06:58 -330.639394 33.398675 BFGS: 9 16:06:58 -333.843366 27.920964 BFGS: 10 16:06:58 -336.972115 23.115482 BFGS: 11 16:06:58 -340.156907 18.355372 BFGS: 12 16:06:58 -337.243835 59.588524 BFGS: 13 16:06:59 -330.679501 91.425704 BFGS: 14 16:06:59 -336.219031 31.381399 BFGS: 15 16:06:59 -343.952569 12.133316 BFGS: 16 16:06:59 -343.635615 13.556984 BFGS: 17 16:06:59 -346.186420 10.855282 BFGS: 18 16:06:59 -347.005081 11.718778 BFGS: 19 16:06:59 -347.929046 12.185135 BFGS: 20 16:07:00 -348.840617 12.357835 BFGS: 21 16:07:00 -349.725947 12.742314 BFGS: 22 16:07:00 -350.591608 12.510435 BFGS: 23 16:07:00 -351.418517 12.394725 BFGS: 24 16:07:01 -352.189472 12.349638 BFGS: 25 16:07:01 -352.919086 12.358593 BFGS: 26 16:07:01 -353.628888 12.396377 BFGS: 27 16:07:01 -354.334819 12.449711 BFGS: 28 16:07:01 -355.057562 12.512410 BFGS: 29 16:07:01 -355.820566 12.566123 BFGS: 30 16:07:02 -356.639712 12.620365 BFGS: 31 16:07:02 -357.533959 12.675788 BFGS: 32 16:07:02 -358.522979 12.738508 BFGS: 33 16:07:02 -359.625958 12.800269 BFGS: 34 16:07:02 -360.868180 12.872142 BFGS: 35 16:07:02 -362.282982 12.963767 BFGS: 36 16:07:02 -363.912790 13.594504 BFGS: 37 16:07:02 -365.814461 14.723662 BFGS: 38 16:07:02 -368.062964 15.953242 BFGS: 39 16:07:03 -370.756536 17.200829 BFGS: 40 16:07:03 -374.009416 18.212987 BFGS: 41 16:07:03 -377.895521 18.336299 BFGS: 42 16:07:03 -382.289106 16.218401 BFGS: 43 16:07:03 -386.550930 15.145138 BFGS: 44 16:07:03 -390.618894 20.920945 BFGS: 45 16:07:03 -394.944488 28.512899 BFGS: 46 16:07:04 -399.696437 35.699969 BFGS: 47 16:07:04 -404.560626 43.282687 BFGS: 48 16:07:04 -409.308795 51.137238 BFGS: 49 16:07:04 -413.695903 57.038716 BFGS: 50 16:07:04 -417.843521 60.249055 BFGS: 51 16:07:04 -421.829121 60.074145 BFGS: 52 16:07:05 -425.708700 56.797023 BFGS: 53 16:07:05 -429.386178 50.901973 BFGS: 54 16:07:05 -433.007544 44.776187 BFGS: 55 16:07:05 -436.512328 37.799804 BFGS: 56 16:07:05 -440.135219 31.479346 BFGS: 57 16:07:05 -443.764484 27.930615 BFGS: 58 16:07:05 -447.356547 32.964074 BFGS: 59 16:07:05 -450.692490 34.157739 BFGS: 60 16:07:05 -455.035285 38.820384 BFGS: 61 16:07:06 -463.794921 32.903885 BFGS: 62 16:07:06 -470.138548 17.468521 BFGS: 63 16:07:06 -480.126962 18.599082 BFGS: 64 16:07:06 -489.763905 20.229382 BFGS: 65 16:07:07 -499.055615 22.430773 BFGS: 66 16:07:07 -509.379163 24.288495 BFGS: 67 16:07:07 -519.134843 25.745294 BFGS: 68 16:07:08 -525.929001 26.291748 BFGS: 69 16:07:08 -530.992782 24.222029 BFGS: 70 16:07:08 -534.625820 23.833103 BFGS: 71 16:07:08 -537.604473 21.987950 BFGS: 72 16:07:09 -540.006459 22.026206 BFGS: 73 16:07:09 -542.295567 21.255625 BFGS: 74 16:07:09 -544.435792 20.447424 BFGS: 75 16:07:10 -546.530360 19.853872 BFGS: 76 16:07:10 -548.931870 19.202783 BFGS: 77 16:07:10 -551.336259 19.135257 BFGS: 78 16:07:10 -553.667291 19.093057 BFGS: 79 16:07:11 -555.670352 18.428023 BFGS: 80 16:07:11 -557.540090 17.972505 BFGS: 81 16:07:11 -559.369760 18.875095 BFGS: 82 16:07:12 -561.155660 19.651185 BFGS: 83 16:07:12 -562.965022 19.816371 BFGS: 84 16:07:12 -564.740681 20.309030 BFGS: 85 16:07:12 -566.556155 19.221235 BFGS: 86 16:07:13 -568.285509 19.149891 BFGS: 87 16:07:13 -569.884182 16.023080 BFGS: 88 16:07:13 -571.259736 15.775806 BFGS: 89 16:07:13 -572.414729 11.888727 BFGS: 90 16:07:13 -573.449451 10.509617 BFGS: 91 16:07:14 -574.368913 9.112943 BFGS: 92 16:07:14 -575.274650 8.603523 BFGS: 93 16:07:14 -576.165542 8.579513 BFGS: 94 16:07:14 -577.051121 8.554057 BFGS: 95 16:07:14 -577.935601 8.686154 BFGS: 96 16:07:15 -578.809735 9.554276 BFGS: 97 16:07:15 -579.677292 10.368169 BFGS: 98 16:07:15 -580.529759 11.139330 BFGS: 99 16:07:15 -581.369376 11.858339 BFGS: 100 16:07:15 -582.192115 12.537543 BFGS: 101 16:07:16 -582.999319 13.180268 BFGS: 102 16:07:16 -583.788761 13.786023 BFGS: 103 16:07:16 -584.562395 14.357984 BFGS: 104 16:07:16 -585.319811 14.893085 BFGS: 105 16:07:17 -586.063681 15.399134 BFGS: 106 16:07:17 -586.793939 15.872425 BFGS: 107 16:07:17 -587.511919 16.316621 BFGS: 108 16:07:17 -588.217616 16.727687 BFGS: 109 16:07:18 -588.913648 17.123600 BFGS: 110 16:07:18 -589.599917 17.487636 BFGS: 111 16:07:18 -590.279241 17.838960 BFGS: 112 16:07:18 -590.950714 18.153044 BFGS: 113 16:07:19 -591.616354 18.472703 BFGS: 114 16:07:19 -592.275641 18.749799 BFGS: 115 16:07:19 -592.930533 19.033596 BFGS: 116 16:07:19 -593.579156 19.283509 BFGS: 117 16:07:20 -594.224564 19.535834 BFGS: 118 16:07:20 -594.864727 19.771888 BFGS: 119 16:07:20 -595.501412 20.006547 BFGS: 120 16:07:20 -596.134547 20.232229 BFGS: 121 16:07:20 -596.765063 20.459475 BFGS: 122 16:07:20 -597.392475 20.677041 BFGS: 123 16:07:21 -598.017886 20.886715 BFGS: 124 16:07:21 -598.640584 21.095537 BFGS: 125 16:07:21 -599.261321 21.306025 BFGS: 126 16:07:21 -599.880062 21.513245 BFGS: 127 16:07:21 -600.496982 21.722739 BFGS: 128 16:07:21 -601.113381 21.928249 BFGS: 129 16:07:22 -601.728494 22.128447 BFGS: 130 16:07:22 -602.342169 22.333412 BFGS: 131 16:07:22 -602.954495 22.537320 BFGS: 132 16:07:22 -603.565948 22.751017 BFGS: 133 16:07:22 -604.176266 22.964860 BFGS: 134 16:07:22 -604.785502 23.169135 BFGS: 135 16:07:23 -605.394433 23.381045 BFGS: 136 16:07:23 -606.002474 23.583506 BFGS: 137 16:07:23 -606.610550 23.795828 BFGS: 138 16:07:23 -607.218038 24.001640 BFGS: 139 16:07:23 -607.826027 24.212968 BFGS: 140 16:07:23 -608.432874 24.404093 BFGS: 141 16:07:24 -609.040758 24.546227 BFGS: 142 16:07:24 -609.657789 24.664386 BFGS: 143 16:07:24 -610.280668 24.786530 BFGS: 144 16:07:24 -610.905728 25.160312 BFGS: 145 16:07:24 -611.529355 25.919403 BFGS: 146 16:07:25 -612.151831 26.689962 BFGS: 147 16:07:25 -612.774377 27.449991 BFGS: 148 16:07:25 -613.396752 28.194548 BFGS: 149 16:07:25 -614.019282 28.914132 BFGS: 150 16:07:25 -614.640263 29.610811 BFGS: 151 16:07:25 -615.260360 30.266523 BFGS: 152 16:07:26 -615.877625 30.878757 BFGS: 153 16:07:26 -616.492577 31.428778 BFGS: 154 16:07:26 -617.103271 31.914409 BFGS: 155 16:07:26 -617.712000 32.320328 BFGS: 156 16:07:26 -618.315536 32.644826 BFGS: 157 16:07:27 -618.919269 32.879587 BFGS: 158 16:07:27 -619.519311 33.020381 BFGS: 159 16:07:27 -620.125984 33.064031 BFGS: 160 16:07:27 -620.737453 32.999690 BFGS: 161 16:07:27 -621.373322 32.836421 BFGS: 162 16:07:27 -622.040790 32.573255 BFGS: 163 16:07:27 -622.701849 32.225248 BFGS: 164 16:07:27 -623.437505 31.774527 BFGS: 165 16:07:28 -624.220364 31.180590 BFGS: 166 16:07:28 -625.080236 30.440948 BFGS: 167 16:07:28 -626.014510 30.001211 BFGS: 168 16:07:28 -627.021073 29.695263 BFGS: 169 16:07:28 -628.085048 29.414125 BFGS: 170 16:07:29 -629.213940 28.921813 BFGS: 171 16:07:29 -630.392995 28.539040 BFGS: 172 16:07:29 -631.644781 27.916509 BFGS: 173 16:07:29 -632.952572 27.500446 BFGS: 174 16:07:30 -634.434157 26.821639 BFGS: 175 16:07:30 -635.464158 27.127973 BFGS: 176 16:07:30 -636.585649 27.708733 BFGS: 177 16:07:30 -637.755229 28.553594 BFGS: 178 16:07:31 -640.720281 29.732318 BFGS: 179 16:07:31 -644.091144 31.905631 BFGS: 180 16:07:31 -646.433040 32.266563 BFGS: 181 16:07:31 -648.634913 31.975645 BFGS: 182 16:07:32 -650.878872 32.727630 BFGS: 183 16:07:32 -652.896080 33.200086 BFGS: 184 16:07:32 -654.720366 33.718340 BFGS: 185 16:07:32 -656.534891 34.285171 BFGS: 186 16:07:32 -658.423419 34.877787 BFGS: 187 16:07:32 -660.499645 35.326827 BFGS: 188 16:07:32 -662.877878 35.938779 BFGS: 189 16:07:32 -665.481726 35.395086 BFGS: 190 16:07:33 -668.078796 35.577537 BFGS: 191 16:07:33 -670.170669 32.795486 BFGS: 192 16:07:33 -672.089806 30.847200 BFGS: 193 16:07:33 -673.805312 28.580221 BFGS: 194 16:07:33 -675.549600 25.671183 BFGS: 195 16:07:34 -677.217819 24.732311 BFGS: 196 16:07:34 -678.858711 21.759763 BFGS: 197 16:07:34 -680.412397 21.162634 BFGS: 198 16:07:34 -681.859403 19.418970 BFGS: 199 16:07:34 -683.230675 19.550766 BFGS: 200 16:07:35 -684.515522 20.057849 BFGS: 201 16:07:35 -685.760995 20.360011 BFGS: 202 16:07:35 -686.956110 20.563211 BFGS: 203 16:07:35 -688.144161 20.591948 BFGS: 204 16:07:35 -689.313836 20.550831 BFGS: 205 16:07:36 -690.498568 20.429008 BFGS: 206 16:07:36 -691.683989 20.274185 BFGS: 207 16:07:36 -692.895783 20.093808 BFGS: 208 16:07:36 -694.122375 19.892623 BFGS: 209 16:07:37 -695.389775 19.688896 BFGS: 210 16:07:37 -696.694373 19.481382 BFGS: 211 16:07:37 -698.068344 19.289709 BFGS: 212 16:07:37 -699.543108 19.078025 BFGS: 213 16:07:38 -701.261698 18.907955 BFGS: 214 16:07:38 -702.909658 18.663204 BFGS: 215 16:07:38 -704.815756 18.300761 BFGS: 216 16:07:38 -706.479249 17.772824 BFGS: 217 16:07:39 -708.376332 17.358438 BFGS: 218 16:07:39 -710.247783 16.629876 BFGS: 219 16:07:39 -712.046725 16.036540 BFGS: 220 16:07:39 -713.977462 15.244096 BFGS: 221 16:07:40 -715.729204 14.662703 BFGS: 222 16:07:40 -717.505423 14.169220 BFGS: 223 16:07:40 -719.194624 14.588085 BFGS: 224 16:07:40 -720.846561 15.285823 BFGS: 225 16:07:40 -722.448201 16.146063 BFGS: 226 16:07:41 -724.007544 16.835369 BFGS: 227 16:07:41 -725.526280 17.639844 BFGS: 228 16:07:41 -727.014256 18.255404 BFGS: 229 16:07:41 -728.471237 18.944076 BFGS: 230 16:07:42 -729.907959 19.450474 BFGS: 231 16:07:42 -731.330685 19.931870 BFGS: 232 16:07:42 -732.753252 20.259297 BFGS: 233 16:07:42 -734.184141 20.482739 BFGS: 234 16:07:43 -735.632623 20.573628 BFGS: 235 16:07:43 -737.100755 20.517877 BFGS: 236 16:07:43 -738.596133 20.344193 BFGS: 237 16:07:43 -740.115191 20.017420 BFGS: 238 16:07:43 -741.670569 19.586404 BFGS: 239 16:07:44 -743.250529 19.061256 BFGS: 240 16:07:44 -744.867923 18.428434 BFGS: 241 16:07:44 -746.481827 17.769326 BFGS: 242 16:07:44 -748.116897 17.003699 BFGS: 243 16:07:44 -749.721348 16.270839 BFGS: 244 16:07:44 -751.356489 15.709424 BFGS: 245 16:07:44 -753.073593 15.290373 BFGS: 246 16:07:44 -754.756571 14.882017 BFGS: 247 16:07:44 -756.561396 14.379623 BFGS: 248 16:07:44 -758.740294 14.599271 BFGS: 249 16:07:44 -760.635844 15.813195 BFGS: 250 16:07:44 -762.690407 17.177191 BFGS: 251 16:07:45 -764.915738 18.435243 BFGS: 252 16:07:45 -767.455467 19.989301 BFGS: 253 16:07:45 -770.131401 20.803576 BFGS: 254 16:07:45 -771.529602 21.049463 BFGS: 255 16:07:45 -774.192362 22.535755 BFGS: 256 16:07:45 -776.768257 23.151751 BFGS: 257 16:07:45 -780.137511 24.553444 BFGS: 258 16:07:45 -783.594318 26.195099 BFGS: 259 16:07:46 -787.697987 26.933865 BFGS: 260 16:07:46 -792.228963 29.429555 BFGS: 261 16:07:46 -796.519355 30.141062 BFGS: 262 16:07:46 -801.021443 29.563813 BFGS: 263 16:07:46 -805.895169 29.968283 BFGS: 264 16:07:46 -810.709355 30.339288 BFGS: 265 16:07:46 -815.551130 30.718144 BFGS: 266 16:07:46 -819.946526 30.624827 BFGS: 267 16:07:46 -824.401971 32.250493 BFGS: 268 16:07:47 -829.043987 33.483629 BFGS: 269 16:07:47 -833.399619 34.965940 BFGS: 270 16:07:47 -836.624858 37.005617 BFGS: 271 16:07:47 -842.345634 36.950868 BFGS: 272 16:07:47 -848.284927 37.801019 BFGS: 273 16:07:47 -853.527896 39.927438 BFGS: 274 16:07:47 -858.793937 41.866343 BFGS: 275 16:07:47 -864.134719 44.272064 BFGS: 276 16:07:48 -869.457818 46.330037 BFGS: 277 16:07:48 -874.975022 48.943398 BFGS: 278 16:07:48 -880.408974 49.936301 BFGS: 279 16:07:48 -886.274563 52.793190 BFGS: 280 16:07:48 -891.836103 52.208889 BFGS: 281 16:07:48 -897.528971 54.360445 BFGS: 282 16:07:48 -903.476801 54.555099 BFGS: 283 16:07:48 -909.654170 55.412733 BFGS: 284 16:07:48 -915.717690 55.760350 BFGS: 285 16:07:49 -920.559216 56.211985 BFGS: 286 16:07:49 -925.110256 56.459815 BFGS: 287 16:07:49 -929.473851 56.618946 BFGS: 288 16:07:49 -935.441202 56.367328 BFGS: 289 16:07:49 -941.395926 57.707369 BFGS: 290 16:07:49 -949.653714 60.026369 BFGS: 291 16:07:49 -957.848349 61.933731 BFGS: 292 16:07:49 -965.264755 73.885475 BFGS: 293 16:07:49 -970.244714 84.910518 BFGS: 294 16:07:50 -974.222735 91.697028 BFGS: 295 16:07:50 -976.842034 97.502647 BFGS: 296 16:07:50 -980.096520 100.322639 BFGS: 297 16:07:50 -983.156743 102.549639 BFGS: 298 16:07:50 -986.182842 104.297659 BFGS: 299 16:07:50 -989.200113 105.558183 BFGS: 300 16:07:50 -992.170000 106.524765 BFGS: 301 16:07:50 -995.132553 107.040889 BFGS: 302 16:07:50 -998.012819 107.311944 BFGS: 303 16:07:50 -1000.913384 107.043674 BFGS: 304 16:07:50 -1003.660233 106.562063 BFGS: 305 16:07:50 -1006.651497 105.190626 BFGS: 306 16:07:50 -1009.358816 103.636340 BFGS: 307 16:07:50 -1012.507524 101.684273 BFGS: 308 16:07:50 -1015.416296 99.540169 BFGS: 309 16:07:51 -1018.304745 98.142795 BFGS: 310 16:07:51 -1021.229741 95.835873 BFGS: 311 16:07:51 -1023.998226 94.727513 BFGS: 312 16:07:51 -1026.851791 92.331054 BFGS: 313 16:07:51 -1029.867745 90.019810 BFGS: 314 16:07:51 -1032.631338 88.212744 BFGS: 315 16:07:51 -1035.981557 84.534201 BFGS: 316 16:07:51 -1039.186800 81.887231 BFGS: 317 16:07:51 -1042.774017 78.477275 BFGS: 318 16:07:51 -1046.349939 75.542644 BFGS: 319 16:07:51 -1050.077477 72.374659 BFGS: 320 16:07:51 -1053.754731 69.598806 BFGS: 321 16:07:51 -1057.440711 66.634459 BFGS: 322 16:07:51 -1061.355000 63.256050 BFGS: 323 16:07:51 -1065.200869 60.131766 BFGS: 324 16:07:51 -1069.083432 56.874128 BFGS: 325 16:07:52 -1072.937133 53.767035 BFGS: 326 16:07:52 -1076.775025 50.639288 BFGS: 327 16:07:52 -1080.508088 47.805079 BFGS: 328 16:07:52 -1084.117664 45.027704 BFGS: 329 16:07:52 -1087.540332 44.612445 BFGS: 330 16:07:52 -1090.804309 45.682213 BFGS: 331 16:07:52 -1094.013705 46.312040 BFGS: 332 16:07:52 -1097.216384 47.160335 BFGS: 333 16:07:52 -1100.682135 47.742111 BFGS: 334 16:07:52 -1104.423891 48.324475 BFGS: 335 16:07:52 -1108.829726 48.737217 BFGS: 336 16:07:52 -1113.785159 48.928038 BFGS: 337 16:07:52 -1119.453181 49.171948 BFGS: 338 16:07:52 -1124.796111 48.835481 BFGS: 339 16:07:53 -1129.042939 48.815406 BFGS: 340 16:07:53 -1134.213053 47.416078 BFGS: 341 16:07:53 -1138.100552 46.782327 BFGS: 342 16:07:53 -1145.003846 45.261080 BFGS: 343 16:07:53 -1149.859351 47.140866 BFGS: 344 16:07:53 -1156.450866 49.931547 BFGS: 345 16:07:53 -1161.441004 45.129722 BFGS: 346 16:07:53 -1163.774156 43.033128 BFGS: 347 16:07:53 -1166.225468 39.085722 BFGS: 348 16:07:53 -1168.191745 36.633836 BFGS: 349 16:07:53 -1170.312434 33.423087 BFGS: 350 16:07:53 -1171.884432 31.095147 BFGS: 351 16:07:54 -1173.652089 28.467095 BFGS: 352 16:07:54 -1175.044242 25.802016 BFGS: 353 16:07:54 -1176.451248 23.565721 BFGS: 354 16:07:54 -1177.663276 21.632031 BFGS: 355 16:07:54 -1178.829131 20.314757 BFGS: 356 16:07:54 -1179.900767 21.765940 BFGS: 357 16:07:54 -1180.919668 21.039465 BFGS: 358 16:07:54 -1181.870037 22.512536 BFGS: 359 16:07:54 -1182.798675 21.873078 BFGS: 360 16:07:55 -1183.681041 22.622708 BFGS: 361 16:07:55 -1184.548430 22.713803 BFGS: 362 16:07:55 -1185.380286 23.432328 BFGS: 363 16:07:55 -1186.192771 23.825868 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16:08:26 -1440.697718 40.541881 BFGS: 721 16:08:26 -1443.889190 41.003631 BFGS: 722 16:08:26 -1447.048025 41.467687 BFGS: 723 16:08:26 -1450.174512 41.934102 BFGS: 724 16:08:26 -1453.277462 42.397743 BFGS: 725 16:08:26 -1456.358964 42.854886 BFGS: 726 16:08:26 -1459.421033 43.304758 BFGS: 727 16:08:26 -1462.468321 43.737168 BFGS: 728 16:08:27 -1465.495939 44.151072 BFGS: 729 16:08:27 -1468.509281 44.554106 BFGS: 730 16:08:27 -1471.503171 44.940044 BFGS: 731 16:08:27 -1474.480060 45.301875 BFGS: 732 16:08:27 -1477.432000 46.301290 BFGS: 733 16:08:27 -1480.363331 47.933649 BFGS: 734 16:08:27 -1483.266398 49.483213 BFGS: 735 16:08:27 -1486.139688 50.950439 BFGS: 736 16:08:27 -1488.981989 52.313008 BFGS: 737 16:08:27 -1491.786171 53.593110 BFGS: 738 16:08:27 -1494.553763 54.747064 BFGS: 739 16:08:27 -1497.278741 55.834682 BFGS: 740 16:08:27 -1499.965651 56.779915 BFGS: 741 16:08:27 -1502.607617 57.689649 BFGS: 742 16:08:28 -1505.212646 58.427086 BFGS: 743 16:08:28 -1507.769429 59.191166 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16:08:36 -1621.649757 42.486972 BFGS: 816 16:08:36 -1622.388959 41.668675 BFGS: 817 16:08:37 -1623.125775 41.645156 BFGS: 818 16:08:37 -1623.860117 42.427438 BFGS: 819 16:08:37 -1624.600908 43.176479 BFGS: 820 16:08:37 -1625.347236 43.769228 BFGS: 821 16:08:37 -1626.102370 44.331305 BFGS: 822 16:08:37 -1626.865092 44.776635 BFGS: 823 16:08:37 -1627.636243 45.194491 BFGS: 824 16:08:37 -1628.414186 45.523459 BFGS: 825 16:08:37 -1629.198707 45.830467 BFGS: 826 16:08:38 -1629.989215 46.067676 BFGS: 827 16:08:38 -1630.783860 46.280664 BFGS: 828 16:08:38 -1631.582210 46.443691 BFGS: 829 16:08:38 -1632.382230 46.580534 BFGS: 830 16:08:38 -1633.184826 46.667772 BFGS: 831 16:08:38 -1633.988913 46.724557 BFGS: 832 16:08:38 -1634.794149 46.741771 BFGS: 833 16:08:38 -1635.599149 46.720450 BFGS: 834 16:08:38 -1636.404989 46.669642 BFGS: 835 16:08:38 -1637.210264 46.575731 BFGS: 836 16:08:39 -1638.016024 46.467071 BFGS: 837 16:08:39 -1638.821550 46.310588 BFGS: 838 16:08:39 -1639.628440 46.164283 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47.857786 BFGS: 863 16:08:41 -1662.145972 47.293775 BFGS: 864 16:08:41 -1662.970808 46.560698 BFGS: 865 16:08:41 -1663.790136 45.917324 BFGS: 866 16:08:41 -1664.570443 45.144812 BFGS: 867 16:08:41 -1665.352967 44.488613 BFGS: 868 16:08:42 -1666.102584 43.718440 BFGS: 869 16:08:42 -1666.857400 43.065503 BFGS: 870 16:08:42 -1667.584692 42.310945 BFGS: 871 16:08:42 -1668.318035 41.661090 BFGS: 872 16:08:42 -1669.028423 40.925308 BFGS: 873 16:08:42 -1669.744473 40.278188 BFGS: 874 16:08:42 -1670.441384 39.559684 BFGS: 875 16:08:42 -1671.143101 38.918302 BFGS: 876 16:08:42 -1671.828958 38.219229 BFGS: 877 16:08:43 -1672.518075 37.582546 BFGS: 878 16:08:43 -1673.193968 36.900123 BFGS: 879 16:08:43 -1673.872074 36.266933 BFGS: 880 16:08:43 -1674.538802 35.602149 BFGS: 881 16:08:43 -1675.206152 34.972539 BFGS: 882 16:08:43 -1675.863855 34.320734 BFGS: 883 16:08:43 -1676.521200 33.697423 BFGS: 884 16:08:43 -1677.169991 33.149384 BFGS: 885 16:08:43 -1677.817384 33.118783 BFGS: 886 16:08:43 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16:08:46 -1692.352636 31.526088 BFGS: 911 16:08:46 -1692.874312 31.360523 BFGS: 912 16:08:46 -1693.388345 31.224151 BFGS: 913 16:08:46 -1693.902339 31.044851 BFGS: 914 16:08:47 -1694.408545 30.900628 BFGS: 915 16:08:47 -1694.915738 30.707322 BFGS: 916 16:08:47 -1695.414665 30.560432 BFGS: 917 16:08:47 -1695.914363 30.352816 BFGS: 918 16:08:47 -1696.406200 30.201518 BFGS: 919 16:08:47 -1696.900925 29.984256 BFGS: 920 16:08:47 -1697.387082 29.829942 BFGS: 921 16:08:47 -1697.876927 29.600981 BFGS: 922 16:08:47 -1698.356902 29.450352 BFGS: 923 16:08:48 -1698.842491 29.217320 BFGS: 924 16:08:48 -1699.316772 29.072565 BFGS: 925 16:08:48 -1699.798787 28.828851 BFGS: 926 16:08:48 -1700.268654 28.689047 BFGS: 927 16:08:48 -1700.747970 28.433412 BFGS: 928 16:08:48 -1701.212002 28.313896 BFGS: 929 16:08:48 -1701.688333 28.049593 BFGS: 930 16:08:49 -1702.148153 27.932651 BFGS: 931 16:08:49 -1702.619640 27.673349 BFGS: 932 16:08:49 -1703.074823 27.561072 BFGS: 933 16:08:49 -1703.542679 27.299477 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-2006.181179 14.975025 BFGS: 1651 16:10:28 -2006.421419 14.207257 BFGS: 1652 16:10:28 -2006.592681 13.758790 BFGS: 1653 16:10:28 -2006.746262 13.444565 BFGS: 1654 16:10:29 -2006.891871 13.184667 BFGS: 1655 16:10:29 -2007.031020 12.931820 BFGS: 1656 16:10:29 -2007.164417 12.686007 BFGS: 1657 16:10:29 -2007.292733 12.393369 BFGS: 1658 16:10:29 -2007.413726 12.055609 BFGS: 1659 16:10:29 -2007.544405 11.499487 BFGS: 1660 16:10:29 -2007.659618 11.036397 BFGS: 1661 16:10:30 -2007.821794 10.370435 BFGS: 1662 16:10:30 -2007.934754 10.138679 BFGS: 1663 16:10:30 -2008.039870 9.845879 BFGS: 1664 16:10:30 -2008.155964 9.652157 BFGS: 1665 16:10:30 -2008.300948 9.223400 BFGS: 1666 16:10:31 -2008.502165 8.652064 BFGS: 1667 16:10:31 -2008.789010 8.613109 BFGS: 1668 16:10:31 -2009.145592 8.134762 BFGS: 1669 16:10:31 -2009.440679 7.619540 BFGS: 1670 16:10:31 -2009.742080 6.899423 BFGS: 1671 16:10:31 -2010.079151 6.441587 BFGS: 1672 16:10:32 -2010.478462 6.941627 BFGS: 1673 16:10:32 -2010.732150 7.217985 BFGS: 1674 16:10:32 -2010.872680 7.241011 BFGS: 1675 16:10:32 -2010.975423 7.046694 BFGS: 1676 16:10:32 -2011.066378 6.861752 BFGS: 1677 16:10:32 -2011.149592 6.626210 BFGS: 1678 16:10:32 -2011.227670 6.382318 BFGS: 1679 16:10:33 -2011.301048 6.106198 BFGS: 1680 16:10:33 -2011.370620 5.807710 BFGS: 1681 16:10:33 -2011.436048 5.473051 BFGS: 1682 16:10:33 -2011.497869 5.107015 BFGS: 1683 16:10:34 -2011.555854 4.700939 BFGS: 1684 16:10:34 -2011.609528 4.254174 BFGS: 1685 16:10:34 -2011.659175 3.754366 BFGS: 1686 16:10:34 -2011.704537 3.225280 BFGS: 1687 16:10:34 -2011.745947 3.049847 BFGS: 1688 16:10:35 -2011.779943 2.832958 BFGS: 1689 16:10:35 -2011.808274 2.788708 BFGS: 1690 16:10:35 -2011.842155 2.577306 BFGS: 1691 16:10:35 -2011.860561 2.106230 BFGS: 1692 16:10:35 -2011.874407 1.961561 BFGS: 1693 16:10:35 -2011.888573 1.880291 BFGS: 1694 16:10:36 -2011.901240 1.730180 BFGS: 1695 16:10:36 -2011.907046 1.446830 BFGS: 1696 16:10:36 -2011.908682 1.348259 BFGS: 1697 16:10:36 -2011.909519 1.358118 BFGS: 1698 16:10:37 -2011.910877 1.315503 BFGS: 1699 16:10:37 -2011.913412 1.282358 BFGS: 1700 16:10:37 -2011.918162 1.298227 BFGS: 1701 16:10:37 -2011.922746 1.344636 BFGS: 1702 16:10:37 -2011.933855 1.830629 BFGS: 1703 16:10:38 -2011.943328 1.942051 BFGS: 1704 16:10:38 -2011.960113 1.776260 BFGS: 1705 16:10:38 -2011.971784 1.299478 BFGS: 1706 16:10:38 -2011.978074 0.929934 BFGS: 1707 16:10:38 -2011.980555 0.836668 BFGS: 1708 16:10:39 -2011.981849 0.889114 BFGS: 1709 16:10:39 -2011.982556 0.928171 BFGS: 1710 16:10:39 -2011.983121 0.989773 BFGS: 1711 16:10:39 -2011.983895 1.005446 BFGS: 1712 16:10:39 -2011.985248 0.995350 BFGS: 1713 16:10:39 -2011.987401 0.895414 BFGS: 1714 16:10:40 -2011.990275 0.796829 BFGS: 1715 16:10:40 -2011.993323 0.818653 BFGS: 1716 16:10:40 -2011.995808 0.759270 BFGS: 1717 16:10:40 -2011.997301 0.615387 BFGS: 1718 16:10:40 -2011.997991 0.536055 BFGS: 1719 16:10:41 -2011.998237 0.496862 BFGS: 1720 16:10:41 -2011.998331 0.481055 BFGS: 1721 16:10:41 -2011.998376 0.499309 BFGS: 1722 16:10:41 -2011.998407 0.525323 BFGS: 1723 16:10:41 -2011.998426 0.533097 BFGS: 1724 16:10:42 -2011.998446 0.551397 BFGS: 1725 16:10:42 -2011.998456 0.546037 BFGS: 1726 16:10:42 -2011.998486 0.548311 BFGS: 1727 16:10:42 -2011.998494 0.542446 BFGS: 1728 16:10:42 -2011.998517 0.540403 BFGS: 1729 16:10:42 -2011.998534 0.542100 BFGS: 1730 16:10:42 -2011.998591 0.546346 BFGS: 1731 16:10:42 -2011.998681 0.550912 BFGS: 1732 16:10:43 -2011.998916 0.547786 BFGS: 1733 16:10:43 -2011.999353 0.531191 BFGS: 1734 16:10:43 -2012.000290 0.480737 BFGS: 1735 16:10:43 -2012.001916 0.636875 BFGS: 1736 16:10:43 -2012.004445 0.693424 BFGS: 1737 16:10:43 -2012.007143 0.539426 BFGS: 1738 16:10:43 -2012.009406 0.349313 BFGS: 1739 16:10:43 -2012.010588 0.338800 BFGS: 1740 16:10:44 -2012.011219 0.281632 BFGS: 1741 16:10:44 -2012.011606 0.197815 BFGS: 1742 16:10:44 -2012.011836 0.122128 BFGS: 1743 16:10:44 -2012.011956 0.090190 BFGS: 1744 16:10:45 -2012.011988 0.087915 BFGS: 1745 16:10:45 -2012.011993 0.090368 BFGS: 1746 16:10:45 -2012.011994 0.089427 BFGS: 1747 16:10:45 -2012.011994 0.088853 BFGS: 1748 16:10:45 -2012.011994 0.088260 BFGS: 1749 16:10:46 -2012.011994 0.088051 BFGS: 1750 16:10:46 -2012.011994 0.087796 BFGS: 1751 16:10:46 -2012.011994 0.087820 BFGS: 1752 16:10:46 -2012.011994 0.087863 BFGS: 1753 16:10:46 -2012.011994 0.087877 BFGS: 1754 16:10:47 -2012.011994 0.087975 BFGS: 1755 16:10:47 -2012.011994 0.088094 BFGS: 1756 16:10:47 -2012.011994 0.088304 BFGS: 1757 16:10:47 -2012.011994 0.088643 BFGS: 1758 16:10:47 -2012.011994 0.089225 BFGS: 1759 16:10:48 -2012.011994 0.090222 BFGS: 1760 16:10:48 -2012.011995 0.091977 BFGS: 1761 16:10:48 -2012.011997 0.095510 BFGS: 1762 16:10:48 -2012.012002 0.104548 BFGS: 1763 16:10:48 -2012.012015 0.118930 BFGS: 1764 16:10:48 -2012.012049 0.140536 BFGS: 1765 16:10:48 -2012.012098 0.156295 BFGS: 1766 16:10:49 -2012.012154 0.164092 BFGS: 1767 16:10:49 -2012.012214 0.166889 BFGS: 1768 16:10:49 -2012.012278 0.166171 BFGS: 1769 16:10:49 -2012.012343 0.162792 BFGS: 1770 16:10:49 -2012.012407 0.157327 BFGS: 1771 16:10:49 -2012.012471 0.150201 BFGS: 1772 16:10:50 -2012.012532 0.141746 BFGS: 1773 16:10:50 -2012.012590 0.132222 BFGS: 1774 16:10:50 -2012.012645 0.121834 BFGS: 1775 16:10:50 -2012.012695 0.110739 BFGS: 1776 16:10:50 -2012.012740 0.099055 BFGS: 1777 16:10:50 -2012.012780 0.086872 BFGS: 1778 16:10:50 -2012.012815 0.074259 BFGS: 1779 16:10:51 -2012.012844 0.061267 BFGS: 1780 16:10:51 -2012.012868 0.047933 BFGS: 1781 16:10:51 -2012.012885 0.034289 BFGS: 1782 16:10:51 -2012.012897 0.020360 BFGS: 1783 16:10:51 -2012.012903 0.006175 BFGS: 1784 16:10:51 -2012.012903 0.001925 BFGS: 1785 16:10:52 -2012.012903 0.001508 BFGS: 1786 16:10:52 -2012.012903 0.000653 BFGS: 1787 16:10:52 -2012.012903 0.000299 BFGS: 1788 16:10:52 -2012.012903 0.000057 BFGS: 1789 16:10:52 -2012.012903 0.000024 BFGS: 1790 16:10:53 -2012.012903 0.000009 BFGS: 1791 16:10:53 -2012.012903 0.000003 BFGS: 1792 16:10:53 -2012.012903 0.000001 BFGS: 1793 16:10:53 -2012.012903 0.000001 BFGS: 1794 16:10:53 -2012.012903 0.000000 BFGS: 1795 16:10:53 -2012.012903 0.000000 BFGS: 1796 16:10:54 -2012.012903 0.000000 BFGS: 1797 16:10:54 -2012.012903 0.000000 BFGS: 1798 16:10:54 -2012.012903 0.000000 Minimization converged after 1798 steps. Maximum force component: 1.0605495076381703e-08 eV/Angstrom Maximum stress component: 2.588853088705758e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.07545071 0.59681331 0.87065835] [0.92454929 0.09681331 0.62934165] [0.92454929 0.40318669 0.12934165] [0.07545071 0.90318669 0.37065835] [0.95361682 0.28697109 0.84039119] [0.04638318 0.78697109 0.65960881] [0.04638318 0.71302891 0.15960881] [0.95361682 0.21302891 0.34039119] [0.88286635 0.71072144 0.64206541] [0.11713365 0.21072144 0.85793459] [0.11713365 0.28927856 0.35793459] [0.88286635 0.78927856 0.14206541] [0.88645387 0.66648304 0.05610429] [0.11354613 0.16648304 0.44389571] [0.11354613 0.33351696 0.94389571] [0.88645387 0.83351696 0.55610429] [0.9323872 0.69037603 0.22683435] [0.0676128 0.19037603 0.27316565] [0.0676128 0.30962397 0.77316565] [0.9323872 0.80962397 0.72683435] [0.95176054 0.36589007 0.95745912] [0.04823946 0.86589007 0.54254088] [0.04823946 0.63410993 0.04254088] [0.95176054 0.13410993 0.45745912] [0.97629367 0.11526705 0.05973093] [0.02370633 0.61526705 0.44026907] [0.02370633 0.88473295 0.94026907] [0.97629367 0.38473295 0.55973093] [0.84564991 0.59334637 0.77358174] [0.15435009 0.09334637 0.72641826] [0.15435009 0.40665363 0.22641826] [0.84564991 0.90665363 0.27358174] [0.95877937 0.55252806 0.81189966] [0.04122063 0.05252806 0.68810034] [0.04122063 0.44747194 0.18810034] [0.95877937 0.94747194 0.31189966] [0.85450584 0.43967631 0.48940716] [0.14549416 0.93967631 0.01059284] [0.14549416 0.56032369 0.51059284] [0.85450584 0.06032369 0.98940716] [0.96083614 0.73821669 0.07230685] [0.03916386 0.23821669 0.42769315] [0.03916386 0.26178331 0.92769315] [0.96083614 0.76178331 0.57230685] [0.877417 0.91528721 0.77195714] [0.122583 0.41528721 0.72804286] [0.122583 0.08471279 0.22804286] [0.877417 0.58471279 0.27195714] [0.86727337 0.25686458 0.76421849] [0.13272663 0.75686458 0.73578151] [0.13272663 0.74313542 0.23578151] [0.86727337 0.24313542 0.26421849]] cellpar = Cell([[13.128914924888935, -4.4476693463392894e-17, 0.6205597830626608], [1.2024924316159777e-16, 3.726882380316589, 1.080673654290612e-16], [-2.7953170604482427, 4.313064548492118e-17, 3.2929396268435585]]) forces = [[ 2.33467530e-09 7.33120644e-09 -1.06054951e-08] [-2.33467530e-09 7.33120644e-09 1.06054951e-08] [-2.33467530e-09 -7.33120644e-09 1.06054951e-08] [ 2.33467530e-09 -7.33120644e-09 -1.06054951e-08] [-8.04219677e-10 -4.44839375e-09 -2.31089774e-09] [ 8.04219677e-10 -4.44839375e-09 2.31089774e-09] [ 8.04219677e-10 4.44839375e-09 2.31089774e-09] [-8.04219677e-10 4.44839375e-09 -2.31089774e-09] [-3.68309322e-09 2.85311561e-09 -2.15322833e-09] [ 3.68309322e-09 2.85311561e-09 2.15322833e-09] [ 3.68309322e-09 -2.85311561e-09 2.15322833e-09] [-3.68309322e-09 -2.85311561e-09 -2.15322833e-09] [-7.96044224e-10 1.16094495e-09 1.34042714e-09] [ 7.96044224e-10 1.16094495e-09 -1.34042714e-09] [ 7.96044224e-10 -1.16094495e-09 -1.34042714e-09] [-7.96044224e-10 -1.16094495e-09 1.34042714e-09] [-3.46735454e-09 8.66306127e-10 -2.09595533e-10] [ 3.46735454e-09 8.66306127e-10 2.09595533e-10] [ 3.46735454e-09 -8.66306127e-10 2.09595533e-10] [-3.46735454e-09 -8.66306127e-10 -2.09595533e-10] [-2.37774732e-10 -2.34191661e-09 9.08249450e-10] [ 2.37774732e-10 -2.34191661e-09 -9.08249450e-10] [ 2.37774732e-10 2.34191661e-09 -9.08249450e-10] [-2.37774732e-10 2.34191661e-09 9.08249450e-10] [-1.83913684e-09 2.54600209e-09 6.69758740e-09] [ 1.83913684e-09 2.54600209e-09 -6.69758740e-09] [ 1.83913684e-09 -2.54600209e-09 -6.69758740e-09] [-1.83913684e-09 -2.54600209e-09 6.69758740e-09] [-3.91615313e-09 -2.25433930e-09 -5.93054761e-09] [ 3.91615313e-09 -2.25433930e-09 5.93054761e-09] [ 3.91615313e-09 2.25433930e-09 5.93054761e-09] [-3.91615313e-09 2.25433930e-09 -5.93054761e-09] [ 6.99027617e-09 -2.69894731e-09 1.31991371e-09] [-6.99027617e-09 -2.69894731e-09 -1.31991371e-09] [-6.99027617e-09 2.69894731e-09 -1.31991371e-09] [ 6.99027617e-09 2.69894731e-09 1.31991371e-09] [-1.52812005e-09 -4.18640458e-10 4.30168888e-10] [ 1.52812005e-09 -4.18640458e-10 -4.30168888e-10] [ 1.52812005e-09 4.18640458e-10 -4.30168888e-10] [-1.52812005e-09 4.18640458e-10 4.30168888e-10] [ 4.33677487e-09 5.93738394e-09 1.89908837e-09] [-4.33677487e-09 5.93738394e-09 -1.89908837e-09] [-4.33677487e-09 -5.93738394e-09 -1.89908837e-09] [ 4.33677487e-09 -5.93738394e-09 1.89908837e-09] [ 4.17926691e-09 4.60716998e-09 1.40087274e-10] [-4.17926691e-09 4.60716998e-09 -1.40087274e-10] [-4.17926691e-09 -4.60716998e-09 -1.40087274e-10] [ 4.17926691e-09 -4.60716998e-09 1.40087274e-10] [ 3.69914715e-10 -1.42040018e-10 -1.14412835e-09] [-3.69914715e-10 -1.42040018e-10 1.14412835e-09] [-3.69914715e-10 1.42040018e-10 1.14412835e-09] [ 3.69914715e-10 1.42040018e-10 -1.14412835e-09]] stress = [-2.58885309e-10 -2.34073936e-10 -1.25386612e-11 -3.38980798e-27 -1.45477583e-11 1.01113295e-26] energy per atom = -38.69255583539657 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0