element(s): ['C', 'H', 'O'] AFLOW prototype label: AB2C2_oP20_33_a_2a_2a Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.5323', '0.35847821', '0.51579427', '0.83830444', '0.68631512', '0.16393042', '0.85038795', '0.96242522', '0.8610639', '0.89557039', '0.57328414', '0.31467024', '0.90659585', '0.85438023', '0.99972178', '0.72108519', '0.65371174', '0.15326365'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'H', 'O', 'O'] representative atom coordinates = [[0.83830444 0.68631512 0.16393042] [0.85038795 0.96242522 0.8610639 ] [0.89557039 0.57328414 0.31467024] [0.90659585 0.85438023 0.99972178] [0.72108519 0.65371174 0.15326365]] spacegroup = 33 cell = [[10.5323, 0, 0], [0, 3.7756, 0], [0, 0, 5.4325]] ========================================= Step Time Energy fmax BFGS: 0 17:07:54 -50.367098 152.219702 BFGS: 1 17:07:54 -83.529896 49.510337 BFGS: 2 17:07:54 -90.586148 37.475609 BFGS: 3 17:07:54 -90.468202 34.785527 BFGS: 4 17:07:55 -91.617139 27.768717 BFGS: 5 17:07:55 -97.611373 10.431627 BFGS: 6 17:07:55 -99.788544 8.389867 BFGS: 7 17:07:55 -102.043846 13.799335 BFGS: 8 17:07:55 -105.709749 12.712657 BFGS: 9 17:07:55 -109.929922 13.711273 BFGS: 10 17:07:55 -113.218021 15.475755 BFGS: 11 17:07:55 -113.857141 16.655931 BFGS: 12 17:07:55 -114.819093 10.635164 BFGS: 13 17:07:55 -115.571148 8.851341 BFGS: 14 17:07:56 -116.440730 7.030834 BFGS: 15 17:07:56 -116.984771 3.241796 BFGS: 16 17:07:56 -117.368100 5.414208 BFGS: 17 17:07:56 -117.769178 7.385343 BFGS: 18 17:07:57 -118.197866 9.402941 BFGS: 19 17:07:57 -118.633466 11.418858 BFGS: 20 17:07:57 -119.067392 13.244692 BFGS: 21 17:07:58 -119.497574 14.839251 BFGS: 22 17:07:58 -119.934485 16.134131 BFGS: 23 17:07:58 -120.383822 17.196837 BFGS: 24 17:07:59 -120.850361 18.087180 BFGS: 25 17:07:59 -121.331759 18.838763 BFGS: 26 17:08:00 -121.827667 19.491444 BFGS: 27 17:08:00 -122.336420 20.071124 BFGS: 28 17:08:00 -122.854063 20.584475 BFGS: 29 17:08:01 -123.377576 21.036996 BFGS: 30 17:08:01 -123.903449 21.433204 BFGS: 31 17:08:01 -124.436639 21.778331 BFGS: 32 17:08:02 -124.978874 21.977783 BFGS: 33 17:08:02 -125.567494 22.070769 BFGS: 34 17:08:03 -126.276426 22.030746 BFGS: 35 17:08:04 -127.229204 21.824809 BFGS: 36 17:08:04 -128.481408 21.761083 BFGS: 37 17:08:05 -130.176079 21.790184 BFGS: 38 17:08:05 -132.388680 21.918247 BFGS: 39 17:08:06 -135.161713 22.165444 BFGS: 40 17:08:06 -136.946306 23.014864 BFGS: 41 17:08:07 -138.519140 23.473668 BFGS: 42 17:08:07 -139.639011 22.826154 BFGS: 43 17:08:08 -140.681278 21.967973 BFGS: 44 17:08:08 -141.686883 21.165448 BFGS: 45 17:08:09 -142.667107 20.422159 BFGS: 46 17:08:09 -143.630879 19.689295 BFGS: 47 17:08:10 -144.591825 18.863936 BFGS: 48 17:08:10 -145.569101 18.397046 BFGS: 49 17:08:11 -146.547870 16.696609 BFGS: 50 17:08:11 -147.532580 15.178116 BFGS: 51 17:08:12 -148.516925 13.577850 BFGS: 52 17:08:12 -149.508362 11.924369 BFGS: 53 17:08:13 -150.512109 11.778996 BFGS: 54 17:08:13 -151.536079 11.738129 BFGS: 55 17:08:13 -152.585460 11.681241 BFGS: 56 17:08:14 -153.661823 11.602300 BFGS: 57 17:08:14 -154.764628 11.500247 BFGS: 58 17:08:15 -155.886849 11.391187 BFGS: 59 17:08:15 -157.019504 11.310757 BFGS: 60 17:08:16 -158.167207 11.308471 BFGS: 61 17:08:16 -159.348306 11.972894 BFGS: 62 17:08:16 -160.601042 14.536628 BFGS: 63 17:08:17 -161.893911 16.960070 BFGS: 64 17:08:18 -163.253086 19.113124 BFGS: 65 17:08:18 -164.672737 20.829030 BFGS: 66 17:08:19 -166.093626 21.998923 BFGS: 67 17:08:19 -167.439201 22.689121 BFGS: 68 17:08:20 -168.660125 23.073207 BFGS: 69 17:08:21 -169.765710 23.315890 BFGS: 70 17:08:22 -170.809972 23.504592 BFGS: 71 17:08:22 -171.887754 23.649706 BFGS: 72 17:08:22 -172.907973 23.825135 BFGS: 73 17:08:23 -173.785769 24.013638 BFGS: 74 17:08:24 -174.627818 24.132454 BFGS: 75 17:08:24 -175.458171 24.206293 BFGS: 76 17:08:25 -176.281149 24.256263 BFGS: 77 17:08:25 -177.096729 24.293861 BFGS: 78 17:08:26 -177.899135 24.327275 BFGS: 79 17:08:26 -178.667925 24.358402 BFGS: 80 17:08:27 -179.399195 24.394269 BFGS: 81 17:08:28 -180.112522 24.430214 BFGS: 82 17:08:28 -180.844410 24.445566 BFGS: 83 17:08:29 -181.632055 24.418235 BFGS: 84 17:08:29 -182.460240 24.359704 BFGS: 85 17:08:30 -183.315621 24.284487 BFGS: 86 17:08:31 -184.205415 24.192042 BFGS: 87 17:08:31 -185.105069 24.092658 BFGS: 88 17:08:32 -186.018532 23.983706 BFGS: 89 17:08:33 -186.965778 23.863938 BFGS: 90 17:08:33 -187.908202 23.745106 BFGS: 91 17:08:34 -188.845333 23.636065 BFGS: 92 17:08:34 -189.805923 23.509434 BFGS: 93 17:08:35 -190.784996 23.371425 BFGS: 94 17:08:35 -191.750193 23.234735 BFGS: 95 17:08:35 -192.710739 23.088446 BFGS: 96 17:08:36 -193.666658 22.928012 BFGS: 97 17:08:36 -194.632179 22.755202 BFGS: 98 17:08:37 -195.624106 22.555325 BFGS: 99 17:08:38 -196.605556 22.340719 BFGS: 100 17:08:38 -197.576519 22.104859 BFGS: 101 17:08:38 -198.528206 21.854640 BFGS: 102 17:08:39 -199.465175 21.585587 BFGS: 103 17:08:39 -200.402688 21.291603 BFGS: 104 17:08:40 -201.353573 20.970039 BFGS: 105 17:08:40 -202.337050 20.606924 BFGS: 106 17:08:41 -203.314592 20.219688 BFGS: 107 17:08:41 -204.236301 19.827822 BFGS: 108 17:08:41 -205.124245 19.430692 BFGS: 109 17:08:41 -206.068604 19.015982 BFGS: 110 17:08:42 -207.161252 18.532186 BFGS: 111 17:08:42 -208.333527 17.987840 BFGS: 112 17:08:42 -209.283783 17.483532 BFGS: 113 17:08:42 -210.049737 17.032262 BFGS: 114 17:08:43 -212.566962 15.540424 BFGS: 115 17:08:43 -215.861390 13.902350 BFGS: 116 17:08:44 -219.136012 15.044289 BFGS: 117 17:08:44 -220.947633 14.946540 BFGS: 118 17:08:45 -222.467680 14.538514 BFGS: 119 17:08:45 -223.825173 14.218739 BFGS: 120 17:08:45 -225.102824 13.934587 BFGS: 121 17:08:46 -226.398663 13.735873 BFGS: 122 17:08:46 -227.658969 13.577111 BFGS: 123 17:08:47 -228.953206 13.437367 BFGS: 124 17:08:47 -230.248485 13.316202 BFGS: 125 17:08:47 -231.539615 13.193290 BFGS: 126 17:08:48 -232.825847 13.059941 BFGS: 127 17:08:48 -234.111447 12.922949 BFGS: 128 17:08:48 -235.401100 12.774219 BFGS: 129 17:08:48 -236.696358 12.617835 BFGS: 130 17:08:49 -238.001272 13.751809 BFGS: 131 17:08:49 -239.316462 15.142763 BFGS: 132 17:08:50 -240.646907 16.579290 BFGS: 133 17:08:50 -241.991124 18.050974 BFGS: 134 17:08:51 -243.348514 19.551788 BFGS: 135 17:08:51 -244.716286 21.101668 BFGS: 136 17:08:52 -246.090488 22.636305 BFGS: 137 17:08:52 -247.507068 24.378007 BFGS: 138 17:08:53 -248.956729 25.970501 BFGS: 139 17:08:53 -250.497793 27.904164 BFGS: 140 17:08:54 -252.042335 29.241435 BFGS: 141 17:08:54 -253.514284 30.720991 BFGS: 142 17:08:55 -255.031455 31.823434 BFGS: 143 17:08:55 -256.490151 32.993410 BFGS: 144 17:08:56 -257.951165 33.918443 BFGS: 145 17:08:56 -259.429926 34.669414 BFGS: 146 17:08:57 -260.945253 35.190436 BFGS: 147 17:08:57 -262.491941 35.538940 BFGS: 148 17:08:57 -264.125580 35.692922 BFGS: 149 17:08:58 -265.899345 35.705226 BFGS: 150 17:08:58 -267.855362 35.736276 BFGS: 151 17:08:58 -269.902020 35.982799 BFGS: 152 17:08:59 -271.637860 36.448655 BFGS: 153 17:09:00 -273.306796 36.901401 BFGS: 154 17:09:00 -274.851049 37.307107 BFGS: 155 17:09:01 -276.191991 37.692801 BFGS: 156 17:09:02 -277.300359 37.994373 BFGS: 157 17:09:02 -278.261459 38.243419 BFGS: 158 17:09:03 -279.146586 38.617377 BFGS: 159 17:09:03 -280.007345 39.086667 BFGS: 160 17:09:04 -280.860670 39.670673 BFGS: 161 17:09:04 -281.717012 40.330792 BFGS: 162 17:09:05 -282.578971 41.044328 BFGS: 163 17:09:05 -283.448895 41.778467 BFGS: 164 17:09:06 -284.317597 42.473576 BFGS: 165 17:09:06 -285.202058 43.071612 BFGS: 166 17:09:06 -286.104299 43.583462 BFGS: 167 17:09:07 -287.024814 43.979315 BFGS: 168 17:09:07 -287.961597 44.268050 BFGS: 169 17:09:08 -288.907822 44.445552 BFGS: 170 17:09:08 -289.863310 44.524823 BFGS: 171 17:09:09 -290.823318 44.529380 BFGS: 172 17:09:09 -291.785966 44.490834 BFGS: 173 17:09:09 -292.741695 44.443642 BFGS: 174 17:09:09 -293.702855 44.426235 BFGS: 175 17:09:09 -294.669872 44.457215 BFGS: 176 17:09:10 -295.656899 44.574811 BFGS: 177 17:09:10 -296.677232 44.761167 BFGS: 178 17:09:10 -297.755881 45.056525 BFGS: 179 17:09:11 -298.832943 45.453010 BFGS: 180 17:09:11 -299.850570 45.971607 BFGS: 181 17:09:12 -300.842173 46.569808 BFGS: 182 17:09:12 -301.806659 47.266440 BFGS: 183 17:09:12 -302.690904 47.965864 BFGS: 184 17:09:13 -303.438475 48.603106 BFGS: 185 17:09:13 -304.134592 49.194020 BFGS: 186 17:09:14 -304.798947 49.744290 BFGS: 187 17:09:14 -305.444466 50.255931 BFGS: 188 17:09:15 -306.081460 50.733854 BFGS: 189 17:09:15 -306.708340 51.162908 BFGS: 190 17:09:15 -307.336747 51.556339 BFGS: 191 17:09:16 -307.964326 51.890539 BFGS: 192 17:09:16 -308.593788 52.175572 BFGS: 193 17:09:17 -309.227563 52.552590 BFGS: 194 17:09:17 -309.858909 53.334648 BFGS: 195 17:09:17 -310.498810 54.069707 BFGS: 196 17:09:18 -311.148998 54.778092 BFGS: 197 17:09:18 -311.809584 55.447710 BFGS: 198 17:09:18 -312.486936 56.110945 BFGS: 199 17:09:19 -313.183390 56.769916 BFGS: 200 17:09:19 -313.904869 57.454981 BFGS: 201 17:09:20 -314.657361 58.176335 BFGS: 202 17:09:20 -315.441001 58.969166 BFGS: 203 17:09:20 -316.263279 59.848523 BFGS: 204 17:09:21 -317.121898 60.854088 BFGS: 205 17:09:21 -318.015842 61.989118 BFGS: 206 17:09:21 -318.919823 63.246446 BFGS: 207 17:09:22 -319.811055 64.508584 BFGS: 208 17:09:22 -320.656538 65.711129 BFGS: 209 17:09:23 -321.472450 66.755959 BFGS: 210 17:09:23 -322.265711 67.716127 BFGS: 211 17:09:24 -323.070592 68.517921 BFGS: 212 17:09:24 -323.883258 69.300936 BFGS: 213 17:09:25 -324.728376 69.921826 BFGS: 214 17:09:25 -325.591854 70.620680 BFGS: 215 17:09:26 -326.486296 71.112984 BFGS: 216 17:09:26 -327.400197 71.823086 BFGS: 217 17:09:27 -328.347971 72.150106 BFGS: 218 17:09:27 -329.322337 72.796579 BFGS: 219 17:09:28 -330.332817 73.015772 BFGS: 220 17:09:28 -331.392603 73.387069 BFGS: 221 17:09:29 -332.484712 73.431559 BFGS: 222 17:09:30 -333.662982 73.410363 BFGS: 223 17:09:30 -334.862768 73.091159 BFGS: 224 17:09:30 -336.214375 72.339719 BFGS: 225 17:09:30 -337.492755 71.393128 BFGS: 226 17:09:30 -339.089852 69.037419 BFGS: 227 17:09:31 -340.406603 66.510142 BFGS: 228 17:09:31 -341.669513 62.573316 BFGS: 229 17:09:31 -343.261065 55.037893 BFGS: 230 17:09:32 -344.569594 50.801418 BFGS: 231 17:09:32 -347.818824 38.400563 BFGS: 232 17:09:33 -350.752129 34.061417 BFGS: 233 17:09:33 -352.934582 29.080583 BFGS: 234 17:09:33 -354.507638 27.201993 BFGS: 235 17:09:34 -356.008931 25.923755 BFGS: 236 17:09:34 -357.810022 25.852601 BFGS: 237 17:09:34 -359.177013 27.183316 BFGS: 238 17:09:35 -360.434661 28.071004 BFGS: 239 17:09:35 -361.647980 28.739349 BFGS: 240 17:09:35 -362.833673 29.301124 BFGS: 241 17:09:36 -363.998989 29.802400 BFGS: 242 17:09:36 -365.147077 30.265428 BFGS: 243 17:09:37 -366.278603 31.053366 BFGS: 244 17:09:37 -367.397159 32.539352 BFGS: 245 17:09:37 -368.504648 34.000197 BFGS: 246 17:09:38 -369.600629 35.443294 BFGS: 247 17:09:38 -370.688326 36.861664 BFGS: 248 17:09:39 -371.767668 38.266356 BFGS: 249 17:09:39 -372.839124 39.655310 BFGS: 250 17:09:39 -373.902346 41.038039 BFGS: 251 17:09:40 -374.958398 42.403788 BFGS: 252 17:09:40 -376.008364 43.754249 BFGS: 253 17:09:41 -377.051973 45.101288 BFGS: 254 17:09:41 -378.089772 46.435355 BFGS: 255 17:09:42 -379.123361 47.753960 BFGS: 256 17:09:42 -380.149380 49.080081 BFGS: 257 17:09:43 -381.172266 50.386074 BFGS: 258 17:09:43 -382.188747 51.682754 BFGS: 259 17:09:43 -383.201710 52.963461 BFGS: 260 17:09:44 -384.210652 54.242068 BFGS: 261 17:09:44 -385.210556 55.525708 BFGS: 262 17:09:44 -386.208610 56.789180 BFGS: 263 17:09:45 -387.205182 58.035635 BFGS: 264 17:09:45 -388.196230 59.277663 BFGS: 265 17:09:45 -389.183648 60.503983 BFGS: 266 17:09:46 -390.168088 61.722112 BFGS: 267 17:09:46 -391.147188 62.924400 BFGS: 268 17:09:46 -392.122655 64.117773 BFGS: 269 17:09:47 -393.095809 65.293090 BFGS: 270 17:09:47 -394.064961 66.455353 BFGS: 271 17:09:47 -395.031220 67.593555 BFGS: 272 17:09:48 -395.993409 68.724891 BFGS: 273 17:09:48 -396.961214 69.884977 BFGS: 274 17:09:49 -397.935842 71.101210 BFGS: 275 17:09:49 -398.919877 72.400315 BFGS: 276 17:09:49 -399.915360 73.813530 BFGS: 277 17:09:50 -400.922528 75.417514 BFGS: 278 17:09:50 -401.947352 77.282477 BFGS: 279 17:09:51 -402.990493 79.547559 BFGS: 280 17:09:51 -404.061419 82.313004 BFGS: 281 17:09:51 -405.189286 85.327647 BFGS: 282 17:09:51 -406.389974 88.164473 BFGS: 283 17:09:52 -407.646175 90.714321 BFGS: 284 17:09:52 -408.936661 92.949697 BFGS: 285 17:09:53 -410.261539 94.781459 BFGS: 286 17:09:53 -411.603260 96.294467 BFGS: 287 17:09:53 -412.957634 97.480668 BFGS: 288 17:09:54 -414.317615 98.417878 BFGS: 289 17:09:54 -415.676264 99.127432 BFGS: 290 17:09:55 -417.031466 99.656843 BFGS: 291 17:09:55 -418.380860 100.023072 BFGS: 292 17:09:55 -419.721978 100.261504 BFGS: 293 17:09:56 -421.051050 100.377744 BFGS: 294 17:09:56 -422.374221 100.361644 BFGS: 295 17:09:56 -423.685596 100.215238 BFGS: 296 17:09:57 -424.980651 99.919688 BFGS: 297 17:09:57 -426.254594 99.430906 BFGS: 298 17:09:57 -427.502051 98.667369 BFGS: 299 17:09:58 -428.794179 97.492673 BFGS: 300 17:09:58 -430.235327 96.035601 BFGS: 301 17:09:59 -431.650465 94.311544 BFGS: 302 17:09:59 -433.193202 92.448571 BFGS: 303 17:09:59 -434.682690 90.371942 BFGS: 304 17:10:00 -436.288426 88.211625 BFGS: 305 17:10:00 -437.843807 85.819015 BFGS: 306 17:10:00 -439.522472 83.372337 BFGS: 307 17:10:01 -441.144797 80.646089 BFGS: 308 17:10:01 -442.917463 77.841793 BFGS: 309 17:10:02 -444.645745 74.654337 BFGS: 310 17:10:03 -446.536657 71.426826 BFGS: 311 17:10:03 -448.405584 67.614034 BFGS: 312 17:10:04 -450.484797 63.788038 BFGS: 313 17:10:04 -452.631413 58.856413 BFGS: 314 17:10:05 -455.093002 54.001053 BFGS: 315 17:10:05 -457.950395 48.832554 BFGS: 316 17:10:05 -461.108485 48.064683 BFGS: 317 17:10:05 -463.700292 47.505332 BFGS: 318 17:10:06 -466.027225 47.030566 BFGS: 319 17:10:06 -468.299166 46.540193 BFGS: 320 17:10:07 -470.673802 46.205039 BFGS: 321 17:10:07 -473.071414 45.908231 BFGS: 322 17:10:07 -475.549938 45.773316 BFGS: 323 17:10:08 -478.035843 45.673413 BFGS: 324 17:10:08 -480.581032 45.739893 BFGS: 325 17:10:08 -483.104245 45.777857 BFGS: 326 17:10:09 -485.666229 45.936310 BFGS: 327 17:10:09 -488.193040 46.044324 BFGS: 328 17:10:10 -490.752803 46.249712 BFGS: 329 17:10:10 -493.250690 46.358424 BFGS: 330 17:10:10 -495.733947 46.619519 BFGS: 331 17:10:11 -498.042521 46.938463 BFGS: 332 17:10:11 -500.372518 48.205199 BFGS: 333 17:10:12 -502.600575 50.077311 BFGS: 334 17:10:13 -504.222629 52.192248 BFGS: 335 17:10:14 -506.079734 54.155732 BFGS: 336 17:10:15 -507.722065 56.021041 BFGS: 337 17:10:15 -509.638141 57.657347 BFGS: 338 17:10:16 -511.403924 59.134831 BFGS: 339 17:10:16 -513.296590 60.425425 BFGS: 340 17:10:17 -515.111288 61.581617 BFGS: 341 17:10:17 -516.955868 62.608071 BFGS: 342 17:10:18 -518.766964 63.525598 BFGS: 343 17:10:18 -520.576562 64.361858 BFGS: 344 17:10:19 -522.369134 65.116373 BFGS: 345 17:10:19 -524.160854 65.805245 BFGS: 346 17:10:20 -525.917360 66.419419 BFGS: 347 17:10:20 -527.669269 66.943904 BFGS: 348 17:10:21 -529.412661 67.344663 BFGS: 349 17:10:21 -531.126849 67.586159 BFGS: 350 17:10:21 -532.801418 67.614058 BFGS: 351 17:10:22 -534.442576 67.349694 BFGS: 352 17:10:22 -536.010765 66.750492 BFGS: 353 17:10:22 -537.522255 65.743887 BFGS: 354 17:10:23 -538.993351 64.251463 BFGS: 355 17:10:23 -540.473021 62.143197 BFGS: 356 17:10:24 -542.125615 59.089273 BFGS: 357 17:10:24 -544.060936 54.802808 BFGS: 358 17:10:25 -546.870679 48.032300 BFGS: 359 17:10:25 -550.705838 39.100868 BFGS: 360 17:10:26 -554.436821 33.389831 BFGS: 361 17:10:26 -557.969651 31.043823 BFGS: 362 17:10:27 -562.710334 29.998513 BFGS: 363 17:10:27 -567.042729 31.169199 BFGS: 364 17:10:28 -571.041567 33.122168 BFGS: 365 17:10:28 -574.609623 34.094884 BFGS: 366 17:10:29 -577.655767 33.918859 BFGS: 367 17:10:29 -580.171206 33.815370 BFGS: 368 17:10:30 -582.818179 32.761469 BFGS: 369 17:10:30 -585.505815 30.385721 BFGS: 370 17:10:31 -588.042755 27.691156 BFGS: 371 17:10:32 -590.432110 26.250276 BFGS: 372 17:10:32 -595.488741 21.961805 BFGS: 373 17:10:33 -598.807610 20.132033 BFGS: 374 17:10:34 -601.159967 19.202814 BFGS: 375 17:10:35 -602.965793 18.340680 BFGS: 376 17:10:35 -604.465784 17.244286 BFGS: 377 17:10:36 -605.782922 15.721171 BFGS: 378 17:10:36 -606.980228 14.156415 BFGS: 379 17:10:37 -608.062670 14.399131 BFGS: 380 17:10:37 -608.992075 14.117516 BFGS: 381 17:10:38 -609.740913 13.534531 BFGS: 382 17:10:38 -610.381704 13.515335 BFGS: 383 17:10:39 -610.990538 14.191889 BFGS: 384 17:10:40 -611.635584 15.686060 BFGS: 385 17:10:40 -612.333476 17.316573 BFGS: 386 17:10:41 -613.080131 18.755642 BFGS: 387 17:10:41 -613.857073 19.997809 BFGS: 388 17:10:42 -614.637696 21.132645 BFGS: 389 17:10:42 -615.413784 22.001467 BFGS: 390 17:10:42 -617.160764 21.603706 BFGS: 391 17:10:43 -618.634926 22.791511 BFGS: 392 17:10:43 -620.083988 25.077504 BFGS: 393 17:10:44 -621.539873 27.263105 BFGS: 394 17:10:44 -622.958180 29.526232 BFGS: 395 17:10:45 -624.365547 31.685672 BFGS: 396 17:10:45 -625.727660 33.917209 BFGS: 397 17:10:46 -627.069477 35.954775 BFGS: 398 17:10:46 -628.381077 38.041921 BFGS: 399 17:10:47 -629.694760 39.771358 BFGS: 400 17:10:47 -631.015946 41.571129 BFGS: 401 17:10:47 -632.377134 42.771535 BFGS: 402 17:10:48 -633.798035 44.189952 BFGS: 403 17:10:48 -635.311095 44.648985 BFGS: 404 17:10:49 -636.951260 45.609601 BFGS: 405 17:10:49 -638.762994 45.394062 BFGS: 406 17:10:49 -640.822855 45.713139 BFGS: 407 17:10:50 -643.181573 46.647935 BFGS: 408 17:10:50 -645.921596 46.291567 BFGS: 409 17:10:51 -649.092167 46.200707 BFGS: 410 17:10:51 -652.778345 45.060276 BFGS: 411 17:10:52 -657.065082 43.829897 BFGS: 412 17:10:52 -662.103660 41.182140 BFGS: 413 17:10:53 -667.715494 37.604480 BFGS: 414 17:10:54 -672.640204 32.408960 BFGS: 415 17:10:54 -676.576123 27.546294 BFGS: 416 17:10:55 -680.219000 23.214010 BFGS: 417 17:10:55 -682.743546 20.438934 BFGS: 418 17:10:56 -685.105540 22.331977 BFGS: 419 17:10:56 -686.918551 22.744544 BFGS: 420 17:10:56 -688.614038 24.113457 BFGS: 421 17:10:57 -690.214379 25.478184 BFGS: 422 17:10:57 -691.802866 26.974762 BFGS: 423 17:10:58 -693.405032 28.491200 BFGS: 424 17:10:58 -695.025069 29.979975 BFGS: 425 17:10:59 -696.658065 31.397377 BFGS: 426 17:10:59 -698.296401 32.701620 BFGS: 427 17:11:00 -700.011116 33.781626 BFGS: 428 17:11:00 -701.906306 34.588164 BFGS: 429 17:11:00 -704.199618 35.026118 BFGS: 430 17:11:01 -706.724915 35.126013 BFGS: 431 17:11:01 -709.736694 35.028709 BFGS: 432 17:11:02 -713.402714 37.778074 BFGS: 433 17:11:02 -716.528106 40.366688 BFGS: 434 17:11:03 -719.118246 42.023626 BFGS: 435 17:11:03 -721.354031 43.180859 BFGS: 436 17:11:04 -723.335353 44.030140 BFGS: 437 17:11:04 -725.120551 44.707375 BFGS: 438 17:11:04 -726.745155 45.262767 BFGS: 439 17:11:05 -728.237216 45.777850 BFGS: 440 17:11:05 -729.624931 46.250062 BFGS: 441 17:11:06 -730.932965 47.283367 BFGS: 442 17:11:06 -732.188960 48.369228 BFGS: 443 17:11:07 -733.415625 49.154050 BFGS: 444 17:11:07 -734.637092 49.611000 BFGS: 445 17:11:08 -735.874936 49.672921 BFGS: 446 17:11:08 -737.147096 49.773415 BFGS: 447 17:11:09 -738.460755 50.883860 BFGS: 448 17:11:09 -739.846328 52.574120 BFGS: 449 17:11:10 -740.960229 55.044121 BFGS: 450 17:11:10 -742.004360 56.054658 BFGS: 451 17:11:11 -742.866942 58.539646 BFGS: 452 17:11:11 -743.345709 55.271673 BFGS: 453 17:11:12 -743.748320 54.973137 BFGS: 454 17:11:12 -744.848292 53.959792 BFGS: 455 17:11:13 -746.156254 55.548870 BFGS: 456 17:11:13 -748.240562 53.502652 BFGS: 457 17:11:14 -751.178872 52.154011 BFGS: 458 17:11:14 -755.242684 47.056965 BFGS: 459 17:11:15 -758.647193 41.853978 BFGS: 460 17:11:15 -760.818781 34.160217 BFGS: 461 17:11:15 -762.093555 31.959040 BFGS: 462 17:11:16 -763.548872 31.013622 BFGS: 463 17:11:16 -763.984727 30.949105 BFGS: 464 17:11:17 -764.136824 30.674620 BFGS: 465 17:11:17 -764.223229 30.002134 BFGS: 466 17:11:17 -764.282066 29.834013 BFGS: 467 17:11:18 -764.338961 29.646659 BFGS: 468 17:11:18 -764.440597 29.245921 BFGS: 469 17:11:19 -764.560261 28.547038 BFGS: 470 17:11:20 -764.695312 27.559063 BFGS: 471 17:11:20 -764.805852 26.569225 BFGS: 472 17:11:21 -764.874673 25.955413 BFGS: 473 17:11:21 -764.915562 25.660350 BFGS: 474 17:11:22 -764.939733 25.538212 BFGS: 475 17:11:22 -764.948641 25.502407 BFGS: 476 17:11:23 -764.952549 25.497711 BFGS: 477 17:11:23 -764.954481 25.497018 BFGS: 478 17:11:24 -764.955281 25.502898 BFGS: 479 17:11:24 -764.955644 25.514062 BFGS: 480 17:11:25 -764.955727 25.521226 BFGS: 481 17:11:25 -764.955953 25.545859 BFGS: 482 17:11:26 -764.956112 25.560931 BFGS: 483 17:11:26 -764.956937 25.610820 BFGS: 484 17:11:26 -764.958683 25.679428 BFGS: 485 17:11:27 -764.963735 25.796915 BFGS: 486 17:11:28 -764.976363 25.988800 BFGS: 487 17:11:29 -765.010020 26.292420 BFGS: 488 17:11:29 -765.099061 26.804151 BFGS: 489 17:11:29 -765.330520 27.607402 BFGS: 490 17:11:30 -765.925500 28.844866 BFGS: 491 17:11:31 -767.440220 30.541478 BFGS: 492 17:11:31 -769.855078 31.508437 BFGS: 493 17:11:32 -772.728303 31.497030 BFGS: 494 17:11:33 -775.898454 30.734693 BFGS: 495 17:11:33 -779.183092 29.333988 BFGS: 496 17:11:34 -782.371141 27.439119 BFGS: 497 17:11:34 -785.226121 25.236236 BFGS: 498 17:11:35 -787.743800 22.859301 BFGS: 499 17:11:35 -789.924421 20.400655 BFGS: 500 17:11:36 -791.777372 18.003306 BFGS: 501 17:11:37 -793.314756 15.761147 BFGS: 502 17:11:38 -794.610150 14.626761 BFGS: 503 17:11:38 -795.985107 14.757949 BFGS: 504 17:11:39 -797.494728 14.994803 BFGS: 505 17:11:39 -798.819232 15.056462 BFGS: 506 17:11:40 -799.079281 14.729869 BFGS: 507 17:11:40 -799.665263 13.970177 BFGS: 508 17:11:40 -799.901582 12.612802 BFGS: 509 17:11:41 -799.992243 12.883825 BFGS: 510 17:11:41 -800.027315 12.533028 BFGS: 511 17:11:42 -800.052528 12.217011 BFGS: 512 17:11:43 -800.058373 12.434558 BFGS: 513 17:11:43 -800.068948 12.634043 BFGS: 514 17:11:44 -800.079207 12.923452 BFGS: 515 17:11:44 -800.112977 13.529451 BFGS: 516 17:11:45 -800.170263 14.214388 BFGS: 517 17:11:45 -800.245387 14.602893 BFGS: 518 17:11:46 -800.324071 14.563199 BFGS: 519 17:11:47 -800.405905 14.042198 BFGS: 520 17:11:47 -800.476039 13.204876 BFGS: 521 17:11:48 -800.525238 12.490971 BFGS: 522 17:11:48 -800.561010 12.191928 BFGS: 523 17:11:49 -800.594407 12.942202 BFGS: 524 17:11:49 -800.612715 13.145912 BFGS: 525 17:11:50 -800.680366 13.690911 BFGS: 526 17:11:50 -800.759965 14.137045 BFGS: 527 17:11:51 -800.862437 14.480267 BFGS: 528 17:11:51 -800.990023 14.739237 BFGS: 529 17:11:52 -801.139767 14.932578 BFGS: 530 17:11:52 -801.308093 15.075245 BFGS: 531 17:11:52 -801.491877 15.177356 BFGS: 532 17:11:53 -801.687942 15.248089 BFGS: 533 17:11:53 -801.895210 15.289361 BFGS: 534 17:11:53 -802.111729 15.305389 BFGS: 535 17:11:54 -802.336058 15.299516 BFGS: 536 17:11:54 -802.567005 15.273999 BFGS: 537 17:11:54 -802.803551 15.230626 BFGS: 538 17:11:55 -803.044825 15.170821 BFGS: 539 17:11:55 -803.290190 15.096030 BFGS: 540 17:11:56 -803.537744 15.009438 BFGS: 541 17:11:56 -803.788293 14.907987 BFGS: 542 17:11:57 -804.040816 14.792938 BFGS: 543 17:11:57 -804.293799 14.667153 BFGS: 544 17:11:58 -804.547430 14.534052 BFGS: 545 17:11:58 -804.801774 14.385231 BFGS: 546 17:11:58 -805.055925 14.225461 BFGS: 547 17:11:59 -805.309225 14.055330 BFGS: 548 17:11:59 -805.561167 13.875466 BFGS: 549 17:11:59 -805.810010 13.688667 BFGS: 550 17:12:00 -806.057596 13.491470 BFGS: 551 17:12:00 -806.301881 13.287532 BFGS: 552 17:12:01 -806.542905 13.084290 BFGS: 553 17:12:02 -806.781248 12.863485 BFGS: 554 17:12:02 -807.016443 12.635002 BFGS: 555 17:12:03 -807.247258 12.396332 BFGS: 556 17:12:03 -807.473182 12.153220 BFGS: 557 17:12:04 -807.694205 11.900014 BFGS: 558 17:12:05 -807.909894 11.637958 BFGS: 559 17:12:06 -808.118695 11.375002 BFGS: 560 17:12:06 -808.322726 11.106227 BFGS: 561 17:12:07 -808.520812 10.826239 BFGS: 562 17:12:08 -808.712252 10.543843 BFGS: 563 17:12:08 -808.897271 10.251585 BFGS: 564 17:12:09 -809.075451 9.953631 BFGS: 565 17:12:10 -809.246397 9.652858 BFGS: 566 17:12:10 -809.410311 9.342418 BFGS: 567 17:12:11 -809.566187 9.030903 BFGS: 568 17:12:12 -809.715073 8.711893 BFGS: 569 17:12:12 -809.855403 8.391308 BFGS: 570 17:12:13 -809.987509 8.073214 BFGS: 571 17:12:13 -810.112754 7.740002 BFGS: 572 17:12:14 -810.229309 7.405823 BFGS: 573 17:12:14 -810.337898 7.064450 BFGS: 574 17:12:15 -810.438561 7.083824 BFGS: 575 17:12:16 -810.530745 7.181534 BFGS: 576 17:12:16 -810.614383 7.279219 BFGS: 577 17:12:17 -810.689202 7.378321 BFGS: 578 17:12:17 -810.755474 7.475657 BFGS: 579 17:12:18 -810.813181 7.571006 BFGS: 580 17:12:18 -810.862558 7.664409 BFGS: 581 17:12:18 -810.903245 7.749192 BFGS: 582 17:12:19 -810.936502 7.836398 BFGS: 583 17:12:19 -810.962225 7.913901 BFGS: 584 17:12:20 -810.981325 7.985530 BFGS: 585 17:12:20 -810.994693 8.044507 BFGS: 586 17:12:20 -811.001077 8.063003 BFGS: 587 17:12:21 -811.004233 8.070171 BFGS: 588 17:12:21 -811.005683 8.051660 BFGS: 589 17:12:22 -811.008791 7.964977 BFGS: 590 17:12:22 -811.010098 7.899973 BFGS: 591 17:12:23 -811.010788 7.853899 BFGS: 592 17:12:23 -811.011033 7.839998 BFGS: 593 17:12:24 -811.011131 7.829799 BFGS: 594 17:12:25 -811.011139 7.829250 BFGS: 595 17:12:25 -811.011195 7.828173 BFGS: 596 17:12:26 -811.011279 7.826320 BFGS: 597 17:12:26 -811.011533 7.823503 BFGS: 598 17:12:27 -811.012148 7.817701 BFGS: 599 17:12:27 -811.013791 7.808063 BFGS: 600 17:12:28 -811.018048 7.790591 BFGS: 601 17:12:28 -811.029180 7.745365 BFGS: 602 17:12:29 -811.057547 7.656499 BFGS: 603 17:12:29 -811.131740 7.441040 BFGS: 604 17:12:29 -811.313555 6.945174 BFGS: 605 17:12:30 -811.726241 6.277762 BFGS: 606 17:12:31 -812.487471 7.055509 BFGS: 607 17:12:31 -813.397383 6.849751 BFGS: 608 17:12:32 -813.956334 3.457883 BFGS: 609 17:12:32 -814.081800 0.767348 BFGS: 610 17:12:33 -814.090361 0.150618 BFGS: 611 17:12:33 -814.090926 0.040149 BFGS: 612 17:12:33 -814.090946 0.012939 BFGS: 613 17:12:34 -814.090948 0.003354 BFGS: 614 17:12:34 -814.090948 0.001017 BFGS: 615 17:12:34 -814.090948 0.000140 BFGS: 616 17:12:35 -814.090948 0.000037 BFGS: 617 17:12:35 -814.090948 0.000010 BFGS: 618 17:12:35 -814.090948 0.000003 BFGS: 619 17:12:36 -814.090948 0.000001 BFGS: 620 17:12:36 -814.090948 0.000000 BFGS: 621 17:12:37 -814.090948 0.000000 BFGS: 622 17:12:37 -814.090948 0.000000 Minimization converged after 622 steps. Maximum force component: 1.0123844597007251e-08 eV/Angstrom Maximum stress component: 1.7365049685456719e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[9.75314519e-01 5.00000000e-01 5.39965073e-01] [2.46854808e-02 5.00000000e-01 3.99650730e-02] [4.75314519e-01 1.00000000e+00 5.39965073e-01] [5.24685481e-01 1.80552204e-12 3.99650730e-02] [7.40888221e-01 8.40054522e-01 5.39965073e-01] [2.59111779e-01 1.59945478e-01 3.99650730e-02] [2.40888221e-01 6.59945478e-01 5.39965073e-01] [7.59111779e-01 3.40054522e-01 3.99650730e-02] [7.59111779e-01 6.59945478e-01 3.99650730e-02] [2.40888221e-01 3.40054522e-01 5.39965073e-01] [2.59111779e-01 8.40054522e-01 3.99650730e-02] [7.40888221e-01 1.59945478e-01 5.39965073e-01] [8.41038266e-01 3.03601588e-12 2.59219212e-01] [1.58961734e-01 1.00000000e+00 7.59219212e-01] [3.41038266e-01 5.00000000e-01 2.59219212e-01] [6.58961734e-01 5.00000000e-01 7.59219212e-01] [6.58961734e-01 5.00000000e-01 3.20710934e-01] [3.41038266e-01 5.00000000e-01 8.20710934e-01] [1.58961734e-01 1.00000000e+00 3.20710934e-01] [8.41038266e-01 2.32705129e-12 8.20710934e-01]] cellpar = Cell([3.842955730691602, 1.987715494096879, 2.8757299140227293]) forces = [[-1.44985313e-09 -6.81620793e-09 -1.16981880e-09] [ 1.44985313e-09 6.81620793e-09 -1.16981880e-09] [-1.44985313e-09 6.81620793e-09 -1.16981880e-09] [ 1.44985313e-09 -6.81620793e-09 -1.16981880e-09] [ 7.23431377e-09 4.12665397e-09 9.34605082e-10] [-7.23431377e-09 -4.12665397e-09 9.34605082e-10] [ 7.23431377e-09 -4.12665397e-09 9.34605082e-10] [-7.23431377e-09 4.12665397e-09 9.34605082e-10] [ 1.20584449e-09 -8.60360890e-09 -4.14575809e-10] [-1.20584449e-09 8.60360890e-09 -4.14575809e-10] [ 1.20584449e-09 8.60360890e-09 -4.14575809e-10] [-1.20584449e-09 -8.60360890e-09 -4.14575809e-10] [ 1.01238446e-08 -5.03986784e-09 3.36337200e-09] [-1.01238446e-08 5.03986784e-09 3.36337200e-09] [ 1.01238446e-08 5.03986784e-09 3.36337200e-09] [-1.01238446e-08 -5.03986784e-09 3.36337200e-09] [ 8.07748858e-09 -1.75933730e-09 -2.71357694e-09] [-8.07748858e-09 1.75933730e-09 -2.71357694e-09] [ 8.07748858e-09 1.75933730e-09 -2.71357694e-09] [-8.07748858e-09 -1.75933730e-09 -2.71357694e-09]] stress = [-8.53868372e-10 1.73650497e-09 6.44704185e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -40.70454739705832 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB2C2_oP20_33_a_2a_2a, while relaxed is AB2C2_oC20_63_c_g_f. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.