element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A2B10C2D5_oP38_18_c_5c_c_a2c Parameter names: ['a', 'b/a', 'c/a', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.0174', '1.2858034', '0.4833113', '0.19409424', '0.90702808', '0.47598852', '0.070202081', '0.9020535', '0.019411385', '0.044083369', '0.52277478', '0.23093938', '0.26783714', '0.56673788', '0.35172311', '0.56389021', '0.71324147', '0.30099841', '0.27417955', '0.65155603', '0.20036088', '0.6041027', '0.61332131', '0.27174555', '0.42924508', '0.79499855', '0.55888524', '0.13969828', '0.88128151', '0.35691894', '0.0039016867'] 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', 'O'] representative atom coordinates = [[0.90702808 0.47598852 0.07020208] [0.9020535 0.01941138 0.04408337] [0.52277478 0.23093938 0.26783714] [0.56673788 0.35172311 0.56389021] [0.71324147 0.30099841 0.27417955] [0.65155603 0.20036088 0.6041027 ] [0.61332131 0.27174555 0.42924508] [0. 0. 0.19409424] [0.79499855 0.55888524 0.13969828] [0.88128151 0.35691894 0.00390169]] spacegroup = 18 cell = [[8.0174, 0, 0], [0, 10.3088, 0], [0, 0, 3.8749]] ========================================= Step Time Energy fmax BFGS: 0 10:08:16 -158.244940 101.7375 BFGS: 1 10:08:17 -193.216321 28.4271 BFGS: 2 10:08:17 -194.919199 31.6652 BFGS: 3 10:08:17 -195.116115 37.0064 BFGS: 4 10:08:17 -196.960548 16.0501 BFGS: 5 10:08:17 -199.515502 19.0010 BFGS: 6 10:08:17 -200.439107 15.4972 BFGS: 7 10:08:17 -196.821814 31.7285 BFGS: 8 10:08:17 -198.067846 31.1867 BFGS: 9 10:08:17 -199.001634 22.4912 BFGS: 10 10:08:17 -200.495934 14.6140 BFGS: 11 10:08:17 -200.040542 27.6393 BFGS: 12 10:08:17 -200.561063 26.8986 BFGS: 13 10:08:18 -202.387569 8.6004 BFGS: 14 10:08:18 -203.203163 3.9695 BFGS: 15 10:08:18 -203.616280 3.3074 BFGS: 16 10:08:18 -203.988777 6.1865 BFGS: 17 10:08:18 -204.377943 8.9989 BFGS: 18 10:08:18 -204.703628 12.5896 BFGS: 19 10:08:18 -204.850536 12.7889 BFGS: 20 10:08:18 -205.608482 11.4562 BFGS: 21 10:08:18 -206.293545 10.5094 BFGS: 22 10:08:18 -206.973050 9.6309 BFGS: 23 10:08:19 -207.650759 8.7539 BFGS: 24 10:08:19 -208.325624 7.8783 BFGS: 25 10:08:19 -208.999769 7.0157 BFGS: 26 10:08:19 -209.675547 6.1985 BFGS: 27 10:08:19 -210.356151 5.4424 BFGS: 28 10:08:19 -211.039773 6.1134 BFGS: 29 10:08:19 -211.710125 7.2298 BFGS: 30 10:08:19 -212.322789 8.1573 BFGS: 31 10:08:20 -212.904169 9.0472 BFGS: 32 10:08:20 -213.483292 9.8706 BFGS: 33 10:08:20 -214.059968 10.6749 BFGS: 34 10:08:20 -214.642213 11.4572 BFGS: 35 10:08:20 -215.211682 12.2664 BFGS: 36 10:08:20 -217.167287 14.1534 BFGS: 37 10:08:20 -220.076848 13.0841 BFGS: 38 10:08:20 -223.331097 15.5364 BFGS: 39 10:08:21 -227.010335 14.8424 BFGS: 40 10:08:21 -229.694991 12.0492 BFGS: 41 10:08:21 -231.943163 19.7070 BFGS: 42 10:08:21 -234.900085 13.8213 BFGS: 43 10:08:21 -238.585394 14.2289 BFGS: 44 10:08:21 -241.690301 16.6062 BFGS: 45 10:08:21 -244.804524 19.8465 BFGS: 46 10:08:21 -248.264598 22.4232 BFGS: 47 10:08:21 -252.241100 25.1687 BFGS: 48 10:08:21 -257.013009 25.8558 BFGS: 49 10:08:22 -262.328131 27.7174 BFGS: 50 10:08:22 -266.526035 26.7246 BFGS: 51 10:08:22 -270.911469 25.2871 BFGS: 52 10:08:22 -275.134874 24.2576 BFGS: 53 10:08:22 -279.435431 21.5903 BFGS: 54 10:08:22 -283.867878 24.2700 BFGS: 55 10:08:22 -288.887927 24.4921 BFGS: 56 10:08:22 -292.796324 26.8563 BFGS: 57 10:08:22 -296.605806 25.2429 BFGS: 58 10:08:23 -300.516888 23.9174 BFGS: 59 10:08:23 -304.401102 21.8808 BFGS: 60 10:08:23 -307.952938 31.4942 BFGS: 61 10:08:23 -310.537482 33.2257 BFGS: 62 10:08:23 -313.133706 32.3215 BFGS: 63 10:08:23 -315.738871 32.7641 BFGS: 64 10:08:23 -318.319703 32.6655 BFGS: 65 10:08:23 -321.006306 32.9037 BFGS: 66 10:08:24 -323.693288 34.1323 BFGS: 67 10:08:24 -326.632692 32.7174 BFGS: 68 10:08:24 -329.521623 32.3953 BFGS: 69 10:08:24 -332.461275 32.7881 BFGS: 70 10:08:24 -335.410953 33.0006 BFGS: 71 10:08:24 -338.356060 32.6240 BFGS: 72 10:08:24 -341.258148 31.4690 BFGS: 73 10:08:24 -344.085369 29.6019 BFGS: 74 10:08:24 -346.758738 27.7984 BFGS: 75 10:08:25 -349.340876 26.2871 BFGS: 76 10:08:25 -351.994997 24.5699 BFGS: 77 10:08:25 -354.623022 26.9979 BFGS: 78 10:08:25 -357.129858 32.0194 BFGS: 79 10:08:25 -359.454956 36.5454 BFGS: 80 10:08:25 -361.626980 38.6474 BFGS: 81 10:08:25 -363.770855 38.6976 BFGS: 82 10:08:25 -365.817156 36.9566 BFGS: 83 10:08:26 -367.740673 35.9098 BFGS: 84 10:08:26 -369.605824 33.8024 BFGS: 85 10:08:26 -371.368486 32.3468 BFGS: 86 10:08:26 -373.093509 30.6773 BFGS: 87 10:08:26 -374.810456 28.9449 BFGS: 88 10:08:26 -376.534401 26.9984 BFGS: 89 10:08:26 -378.687992 24.2551 BFGS: 90 10:08:26 -380.831642 21.1691 BFGS: 91 10:08:26 -382.832552 17.9343 BFGS: 92 10:08:27 -384.693011 16.5035 BFGS: 93 10:08:27 -386.565798 18.2655 BFGS: 94 10:08:27 -388.366650 20.0141 BFGS: 95 10:08:27 -390.727730 22.9003 BFGS: 96 10:08:27 -393.018487 24.6851 BFGS: 97 10:08:27 -395.042240 25.3079 BFGS: 98 10:08:28 -396.647147 25.2821 BFGS: 99 10:08:28 -398.024490 25.5713 BFGS: 100 10:08:28 -399.299177 26.1284 BFGS: 101 10:08:28 -400.583300 26.9233 BFGS: 102 10:08:28 -401.853417 27.7700 BFGS: 103 10:08:28 -403.126047 28.5484 BFGS: 104 10:08:29 -404.416090 29.3922 BFGS: 105 10:08:29 -405.751268 30.2681 BFGS: 106 10:08:29 -407.153534 31.2547 BFGS: 107 10:08:29 -408.661839 32.3358 BFGS: 108 10:08:29 -410.306717 33.6326 BFGS: 109 10:08:29 -412.129086 35.0607 BFGS: 110 10:08:30 -414.090967 36.7363 BFGS: 111 10:08:30 -416.088173 38.2074 BFGS: 112 10:08:30 -417.984546 39.3098 BFGS: 113 10:08:30 -419.826177 39.3663 BFGS: 114 10:08:30 -421.632530 39.2751 BFGS: 115 10:08:31 -423.472664 38.5828 BFGS: 116 10:08:31 -425.314342 37.9392 BFGS: 117 10:08:31 -427.191972 36.7108 BFGS: 118 10:08:31 -429.037715 35.5857 BFGS: 119 10:08:31 -430.876688 33.8257 BFGS: 120 10:08:32 -432.602307 32.4298 BFGS: 121 10:08:32 -434.267445 30.5235 BFGS: 122 10:08:32 -435.800637 29.0083 BFGS: 123 10:08:32 -437.268242 27.4357 BFGS: 124 10:08:32 -438.671132 26.9701 BFGS: 125 10:08:32 -440.037944 26.6195 BFGS: 126 10:08:33 -441.392224 26.3131 BFGS: 127 10:08:33 -442.746314 26.0564 BFGS: 128 10:08:33 -444.092088 25.8491 BFGS: 129 10:08:33 -445.428641 25.7097 BFGS: 130 10:08:33 -446.755284 25.6511 BFGS: 131 10:08:34 -448.071442 25.6810 BFGS: 132 10:08:34 -449.378128 25.8014 BFGS: 133 10:08:34 -450.676095 26.0136 BFGS: 134 10:08:34 -451.967328 26.3106 BFGS: 135 10:08:34 -453.251083 26.6883 BFGS: 136 10:08:35 -454.528816 27.1305 BFGS: 137 10:08:35 -455.798789 27.6548 BFGS: 138 10:08:35 -457.065534 28.1617 BFGS: 139 10:08:35 -458.319015 28.8417 BFGS: 140 10:08:35 -459.575834 29.3074 BFGS: 141 10:08:35 -460.823716 30.0512 BFGS: 142 10:08:35 -462.092126 30.5562 BFGS: 143 10:08:35 -463.377364 31.1798 BFGS: 144 10:08:35 -464.687967 31.5806 BFGS: 145 10:08:36 -466.001549 31.9216 BFGS: 146 10:08:36 -467.312239 32.2719 BFGS: 147 10:08:36 -468.648362 32.9529 BFGS: 148 10:08:36 -470.123934 33.8574 BFGS: 149 10:08:36 -471.721679 34.7631 BFGS: 150 10:08:36 -473.398583 37.2129 BFGS: 151 10:08:37 -475.092145 39.5861 BFGS: 152 10:08:37 -476.795809 41.4584 BFGS: 153 10:08:37 -478.531772 42.4952 BFGS: 154 10:08:37 -480.824650 45.5008 BFGS: 155 10:08:37 -482.570867 45.7589 BFGS: 156 10:08:37 -484.307135 45.7195 BFGS: 157 10:08:38 -486.037801 45.4932 BFGS: 158 10:08:38 -487.761760 45.1750 BFGS: 159 10:08:38 -489.485817 44.8124 BFGS: 160 10:08:38 -491.214964 44.4275 BFGS: 161 10:08:38 -492.948331 44.0350 BFGS: 162 10:08:38 -494.685470 43.6857 BFGS: 163 10:08:38 -496.424923 43.4166 BFGS: 164 10:08:38 -498.174062 43.2339 BFGS: 165 10:08:38 -499.947392 43.1548 BFGS: 166 10:08:38 -501.756174 43.2258 BFGS: 167 10:08:38 -503.613348 43.5707 BFGS: 168 10:08:38 -505.494870 44.2515 BFGS: 169 10:08:39 -507.332171 45.1444 BFGS: 170 10:08:39 -509.066376 45.8410 BFGS: 171 10:08:39 -510.718529 46.0764 BFGS: 172 10:08:39 -512.324764 46.0277 BFGS: 173 10:08:39 -513.883791 45.8726 BFGS: 174 10:08:39 -515.386420 45.6779 BFGS: 175 10:08:39 -516.825469 45.4842 BFGS: 176 10:08:39 -518.197774 45.2704 BFGS: 177 10:08:39 -519.506749 45.0866 BFGS: 178 10:08:39 -520.742548 44.7966 BFGS: 179 10:08:39 -521.933280 44.7176 BFGS: 180 10:08:39 -523.032533 44.2635 BFGS: 181 10:08:39 -524.106493 44.1387 BFGS: 182 10:08:39 -525.105984 43.8103 BFGS: 183 10:08:39 -526.069973 43.5700 BFGS: 184 10:08:39 -526.981975 43.2607 BFGS: 185 10:08:39 -527.860426 42.9687 BFGS: 186 10:08:39 -528.702182 42.6356 BFGS: 187 10:08:40 -529.518409 42.3021 BFGS: 188 10:08:40 -530.309235 41.9363 BFGS: 189 10:08:40 -531.081982 41.5664 BFGS: 190 10:08:40 -531.836902 41.1680 BFGS: 191 10:08:40 -532.579166 40.7669 BFGS: 192 10:08:40 -533.308478 40.3388 BFGS: 193 10:08:40 -534.029105 39.9121 BFGS: 194 10:08:40 -534.738828 39.4587 BFGS: 195 10:08:40 -535.443394 39.0158 BFGS: 196 10:08:40 -536.139975 38.5356 BFGS: 197 10:08:40 -536.832293 38.0751 BFGS: 198 10:08:40 -537.518316 37.5744 BFGS: 199 10:08:40 -538.201539 37.1047 BFGS: 200 10:08:40 -538.879988 36.5842 BFGS: 201 10:08:40 -539.557075 36.0929 BFGS: 202 10:08:40 -540.231600 35.5642 BFGS: 203 10:08:40 -540.904306 35.0446 BFGS: 204 10:08:40 -541.577161 34.7250 BFGS: 205 10:08:40 -542.247456 34.4796 BFGS: 206 10:08:41 -542.920402 34.2429 BFGS: 207 10:08:41 -543.590402 33.9832 BFGS: 208 10:08:41 -544.264837 33.7628 BFGS: 209 10:08:41 -544.935587 33.4881 BFGS: 210 10:08:41 -545.613794 33.2763 BFGS: 211 10:08:41 -546.287351 32.9923 BFGS: 212 10:08:41 -546.970529 32.7800 BFGS: 213 10:08:41 -547.650206 32.4939 BFGS: 214 10:08:41 -548.339119 32.2701 BFGS: 215 10:08:41 -549.026749 31.9839 BFGS: 216 10:08:41 -549.722566 31.7406 BFGS: 217 10:08:41 -550.419494 31.4548 BFGS: 218 10:08:41 -551.123893 31.1901 BFGS: 219 10:08:41 -551.830821 30.8971 BFGS: 220 10:08:41 -552.543557 30.6118 BFGS: 221 10:08:41 -553.259960 30.3059 BFGS: 222 10:08:41 -553.981526 29.9987 BFGS: 223 10:08:41 -554.706198 29.6708 BFGS: 224 10:08:42 -555.434630 29.3430 BFGS: 225 10:08:42 -556.165527 28.9915 BFGS: 226 10:08:42 -556.898709 28.6335 BFGS: 227 10:08:42 -557.632952 28.2654 BFGS: 228 10:08:42 -558.367269 27.8899 BFGS: 229 10:08:42 -559.100567 27.4998 BFGS: 230 10:08:42 -559.833162 27.1090 BFGS: 231 10:08:42 -560.562832 26.6958 BFGS: 232 10:08:42 -561.290659 26.2936 BFGS: 233 10:08:42 -562.014034 25.8718 BFGS: 234 10:08:42 -562.734478 25.4606 BFGS: 235 10:08:42 -563.451049 25.0355 BFGS: 236 10:08:42 -564.206557 24.2999 BFGS: 237 10:08:42 -565.273204 23.9120 BFGS: 238 10:08:42 -565.974452 23.9263 BFGS: 239 10:08:42 -566.685777 23.8995 BFGS: 240 10:08:42 -567.381416 24.0163 BFGS: 241 10:08:42 -568.065282 24.2141 BFGS: 242 10:08:43 -568.755116 24.5667 BFGS: 243 10:08:43 -569.447028 24.9134 BFGS: 244 10:08:43 -570.146405 25.3678 BFGS: 245 10:08:43 -570.838325 25.7137 BFGS: 246 10:08:43 -571.535806 26.0835 BFGS: 247 10:08:43 -572.248331 26.4501 BFGS: 248 10:08:43 -572.976011 26.8255 BFGS: 249 10:08:43 -573.730851 27.2026 BFGS: 250 10:08:43 -574.507258 27.6090 BFGS: 251 10:08:43 -575.324381 28.0487 BFGS: 252 10:08:43 -576.156202 28.5663 BFGS: 253 10:08:43 -577.021370 29.1409 BFGS: 254 10:08:43 -577.841847 29.7474 BFGS: 255 10:08:43 -578.682387 30.3451 BFGS: 256 10:08:43 -579.455968 30.9277 BFGS: 257 10:08:43 -580.242048 31.4725 BFGS: 258 10:08:43 -580.976523 32.0083 BFGS: 259 10:08:44 -581.728103 32.5019 BFGS: 260 10:08:44 -582.433464 32.9983 BFGS: 261 10:08:44 -583.166368 33.4393 BFGS: 262 10:08:44 -583.852511 33.9051 BFGS: 263 10:08:44 -584.570046 34.2955 BFGS: 264 10:08:44 -585.248253 34.7248 BFGS: 265 10:08:44 -585.951361 35.0879 BFGS: 266 10:08:44 -586.632832 35.4712 BFGS: 267 10:08:44 -587.327005 35.8062 BFGS: 268 10:08:44 -588.011444 36.1443 BFGS: 269 10:08:44 -588.701958 36.4490 BFGS: 270 10:08:44 -589.390085 36.7433 BFGS: 271 10:08:44 -590.083241 37.0058 BFGS: 272 10:08:44 -590.775319 37.2562 BFGS: 273 10:08:45 -591.472874 37.4739 BFGS: 274 10:08:45 -592.169713 37.6758 BFGS: 275 10:08:45 -592.872758 37.8450 BFGS: 276 10:08:45 -593.575406 37.9991 BFGS: 277 10:08:45 -594.283438 38.1168 BFGS: 278 10:08:45 -594.993232 38.2140 BFGS: 279 10:08:45 -595.709945 38.2709 BFGS: 280 10:08:45 -596.427263 38.3088 BFGS: 281 10:08:45 -597.153779 38.2927 BFGS: 282 10:08:45 -597.878686 38.2669 BFGS: 283 10:08:45 -598.617091 38.1630 BFGS: 284 10:08:45 -599.347849 38.0764 BFGS: 285 10:08:45 -600.099828 37.8716 BFGS: 286 10:08:45 -600.838703 37.7108 BFGS: 287 10:08:45 -601.601627 37.4147 BFGS: 288 10:08:45 -602.354056 37.1481 BFGS: 289 10:08:46 -603.127065 36.7579 BFGS: 290 10:08:46 -603.897355 36.3662 BFGS: 291 10:08:46 -604.682748 35.8711 BFGS: 292 10:08:46 -605.470486 35.3421 BFGS: 293 10:08:46 -606.271762 34.7107 BFGS: 294 10:08:46 -607.079782 34.0256 BFGS: 295 10:08:46 -607.900298 33.2280 BFGS: 296 10:08:46 -608.731626 32.3571 BFGS: 297 10:08:46 -609.572957 31.3537 BFGS: 298 10:08:46 -610.429412 30.2475 BFGS: 299 10:08:46 -611.293331 28.9626 BFGS: 300 10:08:46 -612.172497 27.5449 BFGS: 301 10:08:46 -613.051579 25.8471 BFGS: 302 10:08:46 -613.937549 25.9123 BFGS: 303 10:08:46 -614.805310 26.0260 BFGS: 304 10:08:46 -615.653388 27.7497 BFGS: 305 10:08:47 -616.476666 28.6822 BFGS: 306 10:08:47 -617.232582 34.4855 BFGS: 307 10:08:47 -618.080149 32.4960 BFGS: 308 10:08:47 -619.836311 28.9964 BFGS: 309 10:08:47 -621.024817 25.8144 BFGS: 310 10:08:47 -621.963487 22.8686 BFGS: 311 10:08:47 -622.714867 21.5583 BFGS: 312 10:08:47 -623.371484 19.6201 BFGS: 313 10:08:47 -624.101404 20.0455 BFGS: 314 10:08:47 -624.954840 20.3923 BFGS: 315 10:08:47 -625.886585 21.1758 BFGS: 316 10:08:47 -626.897388 22.0465 BFGS: 317 10:08:47 -627.988764 23.2190 BFGS: 318 10:08:47 -629.170962 24.5766 BFGS: 319 10:08:47 -630.455655 26.2510 BFGS: 320 10:08:47 -631.730491 27.8835 BFGS: 321 10:08:48 -633.007137 29.5113 BFGS: 322 10:08:48 -634.288246 30.8096 BFGS: 323 10:08:48 -635.565279 32.0316 BFGS: 324 10:08:48 -636.921750 32.5479 BFGS: 325 10:08:48 -638.267541 33.1863 BFGS: 326 10:08:48 -639.696477 32.1005 BFGS: 327 10:08:48 -640.931971 32.7279 BFGS: 328 10:08:48 -642.374014 28.8942 BFGS: 329 10:08:48 -643.433917 29.8311 BFGS: 330 10:08:48 -644.516727 25.1873 BFGS: 331 10:08:48 -645.289519 23.7598 BFGS: 332 10:08:48 -646.047104 21.1915 BFGS: 333 10:08:48 -646.819742 21.0862 BFGS: 334 10:08:48 -647.510800 20.5731 BFGS: 335 10:08:48 -648.539459 22.3354 BFGS: 336 10:08:49 -649.778051 21.8830 BFGS: 337 10:08:49 -650.789815 21.3126 BFGS: 338 10:08:49 -651.803896 22.4663 BFGS: 339 10:08:49 -652.834404 23.4277 BFGS: 340 10:08:49 -653.877391 24.3051 BFGS: 341 10:08:49 -654.921374 25.1128 BFGS: 342 10:08:49 -655.969808 25.8971 BFGS: 343 10:08:49 -657.018766 26.6700 BFGS: 344 10:08:49 -658.064063 27.4453 BFGS: 345 10:08:49 -659.097667 28.2255 BFGS: 346 10:08:49 -660.104972 29.0336 BFGS: 347 10:08:49 -661.090665 29.8688 BFGS: 348 10:08:49 -662.033316 30.7392 BFGS: 349 10:08:49 -662.942459 31.6377 BFGS: 350 10:08:49 -663.799275 32.5527 BFGS: 351 10:08:50 -664.606845 33.4471 BFGS: 352 10:08:50 -665.352375 34.2814 BFGS: 353 10:08:50 -666.079744 35.0339 BFGS: 354 10:08:50 -666.765642 37.1058 BFGS: 355 10:08:50 -667.487905 39.8421 BFGS: 356 10:08:50 -668.162744 41.6459 BFGS: 357 10:08:50 -668.920117 43.8533 BFGS: 358 10:08:50 -669.641409 45.2448 BFGS: 359 10:08:50 -670.422552 46.6688 BFGS: 360 10:08:50 -671.207877 47.7950 BFGS: 361 10:08:50 -672.023185 48.7312 BFGS: 362 10:08:50 -672.847582 49.6168 BFGS: 363 10:08:50 -673.684307 50.2876 BFGS: 364 10:08:50 -674.524127 50.9444 BFGS: 365 10:08:51 -675.387834 51.3098 BFGS: 366 10:08:51 -676.258054 51.3353 BFGS: 367 10:08:51 -677.197155 51.6492 BFGS: 368 10:08:51 -678.143392 52.1081 BFGS: 369 10:08:51 -679.181075 51.3689 BFGS: 370 10:08:51 -680.212133 50.9359 BFGS: 371 10:08:51 -681.241813 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-1488.131809 28.5626 BFGS: 1052 10:10:44 -1488.854787 29.9308 BFGS: 1053 10:10:45 -1489.683434 30.8238 BFGS: 1054 10:10:45 -1490.720322 31.2331 BFGS: 1055 10:10:45 -1491.957977 31.2090 BFGS: 1056 10:10:45 -1493.328816 30.7573 BFGS: 1057 10:10:45 -1494.844294 29.8196 BFGS: 1058 10:10:46 -1496.542295 28.2398 BFGS: 1059 10:10:46 -1498.404718 30.3155 BFGS: 1060 10:10:46 -1500.476001 32.6492 BFGS: 1061 10:10:46 -1502.935153 33.7945 BFGS: 1062 10:10:47 -1505.859400 33.1153 BFGS: 1063 10:10:47 -1509.202896 30.9324 BFGS: 1064 10:10:47 -1512.548704 28.2080 BFGS: 1065 10:10:47 -1515.722505 23.6556 BFGS: 1066 10:10:47 -1519.030283 19.9094 BFGS: 1067 10:10:48 -1521.018864 18.3177 BFGS: 1068 10:10:48 -1522.709256 14.4000 BFGS: 1069 10:10:48 -1523.788745 15.4372 BFGS: 1070 10:10:48 -1525.374907 14.5025 BFGS: 1071 10:10:49 -1527.283269 11.6105 BFGS: 1072 10:10:49 -1528.340590 14.0932 BFGS: 1073 10:10:49 -1529.017719 13.8468 BFGS: 1074 10:10:49 -1529.493806 13.4417 BFGS: 1075 10:10:49 -1529.602362 13.6968 BFGS: 1076 10:10:50 -1529.654864 14.4563 BFGS: 1077 10:10:50 -1529.705628 14.7644 BFGS: 1078 10:10:50 -1529.780316 14.3430 BFGS: 1079 10:10:50 -1529.836307 14.0942 BFGS: 1080 10:10:50 -1529.880593 13.2745 BFGS: 1081 10:10:51 -1529.912048 13.4994 BFGS: 1082 10:10:51 -1529.929943 13.6032 BFGS: 1083 10:10:51 -1529.941076 14.0055 BFGS: 1084 10:10:51 -1529.949243 14.3612 BFGS: 1085 10:10:52 -1529.955406 14.5786 BFGS: 1086 10:10:52 -1529.960139 14.6743 BFGS: 1087 10:10:52 -1529.964042 14.5876 BFGS: 1088 10:10:52 -1529.967600 14.4416 BFGS: 1089 10:10:52 -1529.970658 14.2478 BFGS: 1090 10:10:53 -1529.972734 14.1416 BFGS: 1091 10:10:53 -1529.973780 14.1228 BFGS: 1092 10:10:53 -1529.974316 14.1549 BFGS: 1093 10:10:53 -1529.974566 14.1856 BFGS: 1094 10:10:53 -1529.974692 14.2155 BFGS: 1095 10:10:54 -1529.974742 14.2220 BFGS: 1096 10:10:54 -1529.974820 14.2342 BFGS: 1097 10:10:54 -1529.974849 14.2321 BFGS: 1098 10:10:54 -1529.974941 14.2257 BFGS: 1099 10:10:55 -1529.975084 14.2191 BFGS: 1100 10:10:55 -1529.975483 14.2116 BFGS: 1101 10:10:55 -1529.976414 14.2087 BFGS: 1102 10:10:55 -1529.978794 14.2175 BFGS: 1103 10:10:55 -1529.984707 14.2512 BFGS: 1104 10:10:56 -1529.999642 14.3418 BFGS: 1105 10:10:56 -1530.034828 14.4845 BFGS: 1106 10:10:56 -1530.126813 14.7277 BFGS: 1107 10:10:56 -1530.359524 15.0988 BFGS: 1108 10:10:57 -1530.900396 15.4230 BFGS: 1109 10:10:57 -1531.802496 15.3180 BFGS: 1110 10:10:57 -1533.115170 14.5496 BFGS: 1111 10:10:57 -1534.706743 13.0662 BFGS: 1112 10:10:57 -1536.431702 11.5341 BFGS: 1113 10:10:58 -1538.204163 10.2187 BFGS: 1114 10:10:58 -1539.802085 8.3180 BFGS: 1115 10:10:58 -1540.758307 5.2814 BFGS: 1116 10:10:58 -1540.899415 3.9228 BFGS: 1117 10:10:58 -1540.937204 3.6600 BFGS: 1118 10:10:59 -1540.942000 3.8049 BFGS: 1119 10:10:59 -1540.944913 3.8436 BFGS: 1120 10:10:59 -1540.946639 3.8490 BFGS: 1121 10:10:59 -1540.947774 3.8947 BFGS: 1122 10:11:00 -1540.948325 3.8591 BFGS: 1123 10:11:00 -1540.948662 3.8657 BFGS: 1124 10:11:00 -1540.948819 3.8512 BFGS: 1125 10:11:00 -1540.948939 3.8355 BFGS: 1126 10:11:00 -1540.948980 3.8440 BFGS: 1127 10:11:01 -1540.949006 3.8438 BFGS: 1128 10:11:01 -1540.949014 3.8515 BFGS: 1129 10:11:01 -1540.949021 3.8596 BFGS: 1130 10:11:01 -1540.949025 3.8628 BFGS: 1131 10:11:02 -1540.949045 3.8722 BFGS: 1132 10:11:02 -1540.949084 3.8829 BFGS: 1133 10:11:02 -1540.949199 3.9016 BFGS: 1134 10:11:02 -1540.949484 3.9293 BFGS: 1135 10:11:02 -1540.950247 3.9748 BFGS: 1136 10:11:03 -1540.952244 4.0445 BFGS: 1137 10:11:03 -1540.957483 4.1697 BFGS: 1138 10:11:03 -1540.970457 4.3529 BFGS: 1139 10:11:03 -1541.006752 4.6696 BFGS: 1140 10:11:03 -1541.097795 5.1542 BFGS: 1141 10:11:04 -1541.323200 6.0675 BFGS: 1142 10:11:04 -1541.764919 7.0512 BFGS: 1143 10:11:04 -1542.378506 7.5740 BFGS: 1144 10:11:04 -1542.929032 7.3347 BFGS: 1145 10:11:05 -1543.188079 6.1841 BFGS: 1146 10:11:05 -1543.264348 4.5048 BFGS: 1147 10:11:05 -1543.280772 4.0774 BFGS: 1148 10:11:05 -1543.287127 3.9480 BFGS: 1149 10:11:05 -1543.290211 4.0321 BFGS: 1150 10:11:06 -1543.291459 4.1153 BFGS: 1151 10:11:06 -1543.292276 4.2410 BFGS: 1152 10:11:06 -1543.292555 4.2704 BFGS: 1153 10:11:06 -1543.293964 4.3629 BFGS: 1154 10:11:07 -1543.297008 4.4860 BFGS: 1155 10:11:07 -1543.304535 4.6727 BFGS: 1156 10:11:07 -1543.323575 4.9838 BFGS: 1157 10:11:07 -1543.374520 5.5604 BFGS: 1158 10:11:07 -1543.522651 6.7994 BFGS: 1159 10:11:08 -1544.057456 9.4618 BFGS: 1160 10:11:08 -1545.691848 11.8105 BFGS: 1161 10:11:08 -1548.223486 11.6626 BFGS: 1162 10:11:08 -1550.232324 21.6823 BFGS: 1163 10:11:08 -1552.229717 22.7732 BFGS: 1164 10:11:09 -1554.986099 19.7285 BFGS: 1165 10:11:09 -1559.749628 18.2355 BFGS: 1166 10:11:09 -1564.085048 17.9650 BFGS: 1167 10:11:09 -1567.714835 18.6833 BFGS: 1168 10:11:10 -1570.248018 19.6403 BFGS: 1169 10:11:10 -1572.427577 20.6769 BFGS: 1170 10:11:10 -1574.270364 21.7746 BFGS: 1171 10:11:10 -1576.219046 22.6382 BFGS: 1172 10:11:11 -1577.957069 23.3849 BFGS: 1173 10:11:11 -1579.608097 24.1058 BFGS: 1174 10:11:11 -1581.609824 24.1379 BFGS: 1175 10:11:11 -1582.847805 24.7863 BFGS: 1176 10:11:12 -1584.825427 24.1364 BFGS: 1177 10:11:12 -1586.136367 24.4051 BFGS: 1178 10:11:12 -1587.439692 23.9277 BFGS: 1179 10:11:12 -1589.097086 23.2467 BFGS: 1180 10:11:13 -1590.227213 22.1305 BFGS: 1181 10:11:13 -1592.054831 19.3914 BFGS: 1182 10:11:13 -1593.189890 15.7493 BFGS: 1183 10:11:14 -1594.467226 7.4487 BFGS: 1184 10:11:14 -1594.752159 5.3762 BFGS: 1185 10:11:14 -1595.003194 3.8321 BFGS: 1186 10:11:15 -1595.151968 2.9728 BFGS: 1187 10:11:15 -1595.214070 2.7682 BFGS: 1188 10:11:16 -1595.267842 2.0764 BFGS: 1189 10:11:16 -1595.309128 2.1208 BFGS: 1190 10:11:16 -1595.331369 1.8771 BFGS: 1191 10:11:17 -1595.355025 1.7904 BFGS: 1192 10:11:17 -1595.387844 1.4475 BFGS: 1193 10:11:17 -1595.423176 1.6724 BFGS: 1194 10:11:18 -1595.449662 1.8445 BFGS: 1195 10:11:18 -1595.476533 1.9166 BFGS: 1196 10:11:18 -1595.508498 1.9844 BFGS: 1197 10:11:19 -1595.538133 2.0219 BFGS: 1198 10:11:19 -1595.557652 1.9626 BFGS: 1199 10:11:19 -1595.567355 1.7659 BFGS: 1200 10:11:20 -1595.570791 1.6414 BFGS: 1201 10:11:20 -1595.572307 1.6282 BFGS: 1202 10:11:20 -1595.572808 1.6644 BFGS: 1203 10:11:21 -1595.573015 1.6949 BFGS: 1204 10:11:21 -1595.573141 1.7153 BFGS: 1205 10:11:21 -1595.573203 1.7226 BFGS: 1206 10:11:22 -1595.573236 1.7200 BFGS: 1207 10:11:22 -1595.573248 1.7179 BFGS: 1208 10:11:22 -1595.573258 1.7103 BFGS: 1209 10:11:23 -1595.573262 1.7088 BFGS: 1210 10:11:23 -1595.573286 1.7003 BFGS: 1211 10:11:23 -1595.573338 1.6898 BFGS: 1212 10:11:24 -1595.573475 1.6706 BFGS: 1213 10:11:24 -1595.573828 1.6412 BFGS: 1214 10:11:24 -1595.574747 1.5939 BFGS: 1215 10:11:24 -1595.577124 1.5380 BFGS: 1216 10:11:25 -1595.583261 1.6470 BFGS: 1217 10:11:25 -1595.598843 2.2664 BFGS: 1218 10:11:26 -1595.636794 3.1844 BFGS: 1219 10:11:26 -1595.718688 4.1858 BFGS: 1220 10:11:26 -1595.847923 4.3681 BFGS: 1221 10:11:27 -1595.971611 2.7548 BFGS: 1222 10:11:27 -1596.029120 0.6762 BFGS: 1223 10:11:27 -1596.037666 0.3910 BFGS: 1224 10:11:28 -1596.037975 0.3712 BFGS: 1225 10:11:28 -1596.038149 0.3810 BFGS: 1226 10:11:28 -1596.038154 0.3866 BFGS: 1227 10:11:28 -1596.038159 0.3956 BFGS: 1228 10:11:29 -1596.038160 0.3999 BFGS: 1229 10:11:29 -1596.038161 0.4043 BFGS: 1230 10:11:29 -1596.038161 0.4046 BFGS: 1231 10:11:30 -1596.038162 0.4052 BFGS: 1232 10:11:30 -1596.038162 0.4051 BFGS: 1233 10:11:30 -1596.038163 0.4045 BFGS: 1234 10:11:31 -1596.038166 0.4035 BFGS: 1235 10:11:31 -1596.038174 0.4015 BFGS: 1236 10:11:31 -1596.038194 0.3979 BFGS: 1237 10:11:31 -1596.038246 0.3918 BFGS: 1238 10:11:32 -1596.038382 0.3814 BFGS: 1239 10:11:32 -1596.038736 0.4293 BFGS: 1240 10:11:32 -1596.039650 0.5288 BFGS: 1241 10:11:32 -1596.041981 0.6834 BFGS: 1242 10:11:33 -1596.047691 0.9027 BFGS: 1243 10:11:33 -1596.060719 1.1681 BFGS: 1244 10:11:33 -1596.082867 1.3661 BFGS: 1245 10:11:34 -1596.107021 1.1230 BFGS: 1246 10:11:34 -1596.123201 0.4288 BFGS: 1247 10:11:34 -1596.125743 0.0433 BFGS: 1248 10:11:34 -1596.125840 0.0161 BFGS: 1249 10:11:35 -1596.125843 0.0068 BFGS: 1250 10:11:35 -1596.125843 0.0016 BFGS: 1251 10:11:35 -1596.125843 0.0006 BFGS: 1252 10:11:35 -1596.125843 0.0002 BFGS: 1253 10:11:36 -1596.125843 0.0001 BFGS: 1254 10:11:36 -1596.125843 0.0000 BFGS: 1255 10:11:36 -1596.125843 0.0000 BFGS: 1256 10:11:36 -1596.125843 0.0000 BFGS: 1257 10:11:37 -1596.125843 0.0000 BFGS: 1258 10:11:37 -1596.125843 0.0000 BFGS: 1259 10:11:37 -1596.125843 0.0000 BFGS: 1260 10:11:37 -1596.125843 0.0000 BFGS: 1261 10:11:38 -1596.125843 0.0000 Minimization converged after 1261 steps. Maximum force component: 8.623494492828441e-09 eV/Angstrom Maximum stress component: 8.1456046006461e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[8.66485567e-01 3.92522360e-01 1.00000000e+00] [1.33514433e-01 6.07477640e-01 1.00000000e+00] [6.33514433e-01 8.92522360e-01 4.44089210e-15] [3.66485567e-01 1.07477640e-01 4.44089210e-15] [8.80195360e-01 1.65660609e-01 1.00000000e+00] [1.19804640e-01 8.34339391e-01 1.00000000e+00] [6.19804640e-01 6.65660609e-01 7.87125920e-12] [3.80195360e-01 3.34339391e-01 7.87003795e-12] [4.06587235e-01 2.55113904e-01 7.78050981e-01] [5.93412765e-01 7.44886096e-01 7.78050981e-01] [9.34127653e-02 7.55113904e-01 2.21949019e-01] [9.06587235e-01 2.44886096e-01 2.21949019e-01] [9.06587235e-01 2.44886096e-01 7.78050981e-01] [9.34127653e-02 7.55113904e-01 7.78050981e-01] [5.93412765e-01 7.44886096e-01 2.21949019e-01] [4.06587235e-01 2.55113904e-01 2.21949019e-01] [8.17085752e-01 1.96986826e-01 5.00000000e-01] [1.82914248e-01 8.03013174e-01 5.00000000e-01] [6.82914248e-01 6.96986826e-01 5.00000000e-01] [3.17085752e-01 3.03013174e-01 5.00000000e-01] [7.96005143e-01 2.84341622e-01 5.00000000e-01] [2.03994857e-01 7.15658378e-01 5.00000000e-01] [7.03994857e-01 7.84341622e-01 5.00000000e-01] [2.96005143e-01 2.15658378e-01 5.00000000e-01] [7.11504337e-01 6.69560211e-02 5.00000000e-01] [2.88495663e-01 9.33043979e-01 5.00000000e-01] [7.88495663e-01 5.66956021e-01 5.00000000e-01] [2.11504337e-01 4.33043979e-01 5.00000000e-01] [0.00000000e+00 0.00000000e+00 1.00000000e+00] [5.00000000e-01 5.00000000e-01 3.83071352e-12] [4.48787313e-01 6.42232268e-01 5.00000000e-01] [5.51212687e-01 3.57767732e-01 5.00000000e-01] [5.12126868e-02 1.42232268e-01 5.00000000e-01] [9.48787313e-01 8.57767732e-01 5.00000000e-01] [1.52479304e-01 2.74779330e-01 1.00000000e+00] [8.47520696e-01 7.25220670e-01 1.00000000e+00] [3.47520696e-01 7.74779330e-01 5.17363929e-13] [6.52479304e-01 2.25220670e-01 5.17363929e-13]] cellpar = Cell([3.5738857482119117, 6.981818928030052, 1.3901158495036692]) forces = [[-5.66370558e-09 -4.21742783e-09 3.38540070e-09] [ 5.66370558e-09 4.21742783e-09 3.38540070e-09] [ 5.66370558e-09 -4.21742783e-09 -3.38540070e-09] [-5.66370558e-09 4.21742783e-09 -3.38540070e-09] [ 4.11852333e-09 1.51695636e-09 2.83445548e-09] [-4.11852333e-09 -1.51695636e-09 2.83445548e-09] [-4.11852333e-09 1.51695636e-09 -2.83445548e-09] [ 4.11852333e-09 -1.51695636e-09 -2.83445548e-09] [ 8.76886152e-10 3.39280655e-09 3.52751350e-09] [-8.76886152e-10 -3.39280655e-09 3.52751350e-09] [-8.76886152e-10 3.39280655e-09 -3.52751350e-09] [ 8.76886152e-10 -3.39280655e-09 -3.52751350e-09] [ 2.00474183e-09 -1.53851221e-09 8.62349449e-09] [-2.00474183e-09 1.53851221e-09 8.62349449e-09] [-2.00474183e-09 -1.53851221e-09 -8.62349449e-09] [ 2.00474183e-09 1.53851221e-09 -8.62349449e-09] [ 2.06230194e-11 -1.11109603e-09 1.34873820e-10] [-2.06230194e-11 1.11109603e-09 1.34873820e-10] [-2.06230194e-11 -1.11109603e-09 -1.34873820e-10] [ 2.06230194e-11 1.11109603e-09 -1.34873820e-10] [-5.15033326e-09 5.35750802e-09 -3.07268519e-09] [ 5.15033326e-09 -5.35750802e-09 -3.07268519e-09] [ 5.15033326e-09 5.35750802e-09 3.07268519e-09] [-5.15033326e-09 -5.35750802e-09 3.07268519e-09] [ 2.70938989e-09 2.23451596e-09 2.80124849e-09] [-2.70938989e-09 -2.23451596e-09 2.80124849e-09] [-2.70938989e-09 2.23451596e-09 -2.80124849e-09] [ 2.70938989e-09 -2.23451596e-09 -2.80124849e-09] [ 0.00000000e+00 0.00000000e+00 2.12233126e-10] [ 0.00000000e+00 0.00000000e+00 -2.12233126e-10] [-2.79563858e-09 -2.71839617e-09 2.44964332e-10] [ 2.79563858e-09 2.71839617e-09 2.44964332e-10] [ 2.79563858e-09 -2.71839617e-09 -2.44964332e-10] [-2.79563858e-09 2.71839617e-09 -2.44964332e-10] [-2.41909363e-11 1.18484244e-09 1.10706415e-10] [ 2.41909363e-11 -1.18484244e-09 1.10706415e-10] [ 2.41909363e-11 1.18484244e-09 -1.10706415e-10] [-2.41909363e-11 -1.18484244e-09 -1.10706415e-10]] stress = [ 8.14560460e-10 -4.82218394e-11 -1.96803699e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -42.00331166044989 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B10C2D5_oP38_18_c_5c_c_a2c, while relaxed is A2B10C2D5_oP38_55_g_g2hi_h_agh. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.