element(s): ['H', 'O'] AFLOW prototype label: A2B_oP36_19_6a_3a Parameter names: ['a', 'b/a', 'c/a', '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: 2 Parameter values for parameter set 0: ['8.1191', '0.48961092', '1.026296', '0.83845746', '0.47836404', '0.96628547', '0.79578162', '0.76492415', '0.093553911', '0.46884529', '0.31664231', '0.77254463', '0.32596556', '0.39780952', '0.65311513', '0.47422216', '0.58779072', '0.28548628', '0.41136067', '0.86541171', '0.41356467', '0.74759139', '0.62405845', '0.0067511032', '0.38746532', '0.49611754', '0.74525964', '0.51092873', '0.76730654', '0.36110249'] Parameter values for parameter set 1: ['8.2589', '0.9950962', '0.48077831', '0.097305262', '0.70813356', '0.26530607', '0.051989085', '0.83803108', '0.98263773', '0.71892355', '0.5253079', '0.42594557', '0.57438272', '0.4072474', '0.35812944', '0.65035836', '0.16965877', '0.89276677', '0.77331858', '0.030999137', '0.81230787', '0.0065604222', '0.74885543', '0.1238067', '0.63829749', '0.49584252', '0.24923831', '0.74486096', '0.11131757', '0.99185725'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O'] representative atom coordinates = [[0.83845746 0.47836404 0.96628547] [0.79578162 0.76492415 0.09355391] [0.46884529 0.31664231 0.77254463] [0.32596556 0.39780952 0.65311513] [0.47422216 0.58779072 0.28548628] [0.41136067 0.86541171 0.41356467] [0.74759139 0.62405845 0.0067511 ] [0.38746532 0.49611754 0.74525964] [0.51092873 0.76730654 0.36110249]] spacegroup = 19 cell = [[8.1191, 0, 0], [0, 3.9752, 0], [0, 0, 8.3326]] ========================================= Step Time Energy fmax BFGS: 0 16:02:10 -123.103708 8.375815 BFGS: 1 16:02:10 -114.201369 31.555549 BFGS: 2 16:02:10 -124.775138 7.689345 BFGS: 3 16:02:10 -119.418499 38.309871 BFGS: 4 16:02:10 -124.752346 8.340512 BFGS: 5 16:02:10 -118.666590 33.589231 BFGS: 6 16:02:11 -122.022820 20.903603 BFGS: 7 16:02:11 -121.698806 21.841376 BFGS: 8 16:02:11 -124.564112 9.639840 BFGS: 9 16:02:11 -121.560031 16.456629 BFGS: 10 16:02:11 -125.733390 4.464417 BFGS: 11 16:02:12 -122.606891 21.525310 BFGS: 12 16:02:12 -126.264828 2.162429 BFGS: 13 16:02:12 -126.610047 1.898004 BFGS: 14 16:02:12 -127.352738 3.585965 BFGS: 15 16:02:12 -128.023183 5.054333 BFGS: 16 16:02:12 -129.219911 5.928525 BFGS: 17 16:02:12 -130.978985 5.438900 BFGS: 18 16:02:12 -133.093258 4.745948 BFGS: 19 16:02:12 -135.543365 4.926139 BFGS: 20 16:02:12 -138.374440 5.375448 BFGS: 21 16:02:13 -141.629724 5.858472 BFGS: 22 16:02:13 -145.347581 6.232850 BFGS: 23 16:02:13 -149.644400 6.276216 BFGS: 24 16:02:13 -153.369546 6.399915 BFGS: 25 16:02:13 -156.232145 11.162349 BFGS: 26 16:02:13 -158.879955 7.224811 BFGS: 27 16:02:13 -161.118746 5.379608 BFGS: 28 16:02:13 -162.810106 5.105128 BFGS: 29 16:02:13 -164.066158 4.847565 BFGS: 30 16:02:14 -165.103000 4.648572 BFGS: 31 16:02:14 -166.005175 4.421240 BFGS: 32 16:02:14 -166.767562 4.245445 BFGS: 33 16:02:14 -167.464291 4.049026 BFGS: 34 16:02:14 -168.085602 3.876606 BFGS: 35 16:02:14 -168.673690 3.701506 BFGS: 36 16:02:14 -169.239851 3.542573 BFGS: 37 16:02:14 -169.808278 3.391392 BFGS: 38 16:02:14 -170.385783 3.256756 BFGS: 39 16:02:14 -170.922828 3.147110 BFGS: 40 16:02:14 -171.802633 3.062332 BFGS: 41 16:02:15 -172.869670 3.160707 BFGS: 42 16:02:15 -174.166009 4.312639 BFGS: 43 16:02:15 -175.912362 6.067263 BFGS: 44 16:02:15 -177.976168 8.439565 BFGS: 45 16:02:15 -179.775261 10.360682 BFGS: 46 16:02:15 -182.750022 14.047201 BFGS: 47 16:02:15 -185.490095 17.309787 BFGS: 48 16:02:15 -190.143235 22.048270 BFGS: 49 16:02:15 -193.123741 23.276223 BFGS: 50 16:02:15 -195.618938 21.345217 BFGS: 51 16:02:16 -197.422489 17.280843 BFGS: 52 16:02:16 -198.419770 14.741998 BFGS: 53 16:02:16 -199.389787 12.792532 BFGS: 54 16:02:16 -200.283329 11.185993 BFGS: 55 16:02:16 -201.187843 9.607798 BFGS: 56 16:02:16 -203.397985 9.351685 BFGS: 57 16:02:16 -207.307447 14.527391 BFGS: 58 16:02:16 -211.335211 26.759385 BFGS: 59 16:02:16 -216.272568 32.346698 BFGS: 60 16:02:16 -221.078379 36.351558 BFGS: 61 16:02:17 -229.535781 42.202285 BFGS: 62 16:02:17 -235.499726 35.845973 BFGS: 63 16:02:17 -241.882834 36.993980 BFGS: 64 16:02:17 -248.133546 34.505499 BFGS: 65 16:02:17 -250.242136 38.655838 BFGS: 66 16:02:17 -255.215437 23.583431 BFGS: 67 16:02:17 -258.019662 21.240283 BFGS: 68 16:02:17 -260.509683 18.848539 BFGS: 69 16:02:17 -262.549706 17.689515 BFGS: 70 16:02:17 -264.245356 16.533942 BFGS: 71 16:02:17 -265.771714 15.453500 BFGS: 72 16:02:17 -267.068833 14.250627 BFGS: 73 16:02:17 -268.225330 13.097423 BFGS: 74 16:02:18 -269.239267 11.848174 BFGS: 75 16:02:18 -270.173371 10.749365 BFGS: 76 16:02:18 -271.025477 9.450261 BFGS: 77 16:02:18 -271.859369 8.412598 BFGS: 78 16:02:18 -272.658542 7.199022 BFGS: 79 16:02:18 -273.465180 6.121077 BFGS: 80 16:02:18 -274.276279 6.070379 BFGS: 81 16:02:18 -275.096095 6.578501 BFGS: 82 16:02:18 -275.918825 7.268671 BFGS: 83 16:02:18 -276.740497 8.033232 BFGS: 84 16:02:18 -277.561380 8.704723 BFGS: 85 16:02:19 -278.382921 9.524342 BFGS: 86 16:02:19 -279.206828 10.816358 BFGS: 87 16:02:19 -280.034525 12.068275 BFGS: 88 16:02:19 -280.873166 13.330246 BFGS: 89 16:02:19 -281.724051 14.519581 BFGS: 90 16:02:19 -282.598187 15.768145 BFGS: 91 16:02:19 -283.494463 16.838971 BFGS: 92 16:02:19 -284.436498 18.031497 BFGS: 93 16:02:19 -285.391300 18.623208 BFGS: 94 16:02:19 -286.389306 19.415886 BFGS: 95 16:02:19 -287.247021 18.254528 BFGS: 96 16:02:20 -288.058196 17.382995 BFGS: 97 16:02:20 -288.727323 14.134180 BFGS: 98 16:02:20 -289.459490 12.044794 BFGS: 99 16:02:20 -290.214359 9.457280 BFGS: 100 16:02:20 -290.994968 8.382001 BFGS: 101 16:02:20 -291.770621 7.056521 BFGS: 102 16:02:20 -292.544315 6.378681 BFGS: 103 16:02:20 -293.310449 7.196565 BFGS: 104 16:02:20 -294.059498 7.915966 BFGS: 105 16:02:20 -294.791857 9.491576 BFGS: 106 16:02:20 -295.503770 11.305902 BFGS: 107 16:02:21 -296.204605 13.050489 BFGS: 108 16:02:21 -296.893337 14.567340 BFGS: 109 16:02:21 -297.579368 16.025174 BFGS: 110 16:02:21 -298.258513 17.246397 BFGS: 111 16:02:21 -298.938653 18.414336 BFGS: 112 16:02:21 -299.613930 19.388739 BFGS: 113 16:02:21 -300.285764 20.258286 BFGS: 114 16:02:21 -300.952607 21.008251 BFGS: 115 16:02:21 -301.609511 21.622009 BFGS: 116 16:02:22 -302.256762 22.158806 BFGS: 117 16:02:22 -302.889275 22.575461 BFGS: 118 16:02:22 -303.512378 22.926421 BFGS: 119 16:02:22 -304.124160 23.198244 BFGS: 120 16:02:22 -304.729206 23.419430 BFGS: 121 16:02:22 -305.329314 23.594615 BFGS: 122 16:02:22 -305.925792 23.737576 BFGS: 123 16:02:22 -306.520297 23.852871 BFGS: 124 16:02:22 -307.112316 23.945841 BFGS: 125 16:02:23 -307.701694 24.018455 BFGS: 126 16:02:23 -308.287500 24.072765 BFGS: 127 16:02:23 -308.868904 24.110928 BFGS: 128 16:02:23 -309.444363 24.130205 BFGS: 129 16:02:23 -310.013263 24.134547 BFGS: 130 16:02:24 -310.574447 24.123845 BFGS: 131 16:02:24 -311.125906 24.098006 BFGS: 132 16:02:24 -311.670024 24.062083 BFGS: 133 16:02:24 -312.198420 24.007285 BFGS: 134 16:02:25 -312.726418 23.930292 BFGS: 135 16:02:25 -313.242487 23.847216 BFGS: 136 16:02:25 -313.784279 23.723676 BFGS: 137 16:02:25 -314.354540 23.596048 BFGS: 138 16:02:26 -314.962284 23.441440 BFGS: 139 16:02:26 -315.576866 23.284145 BFGS: 140 16:02:26 -316.223535 23.090789 BFGS: 141 16:02:26 -316.869104 22.886323 BFGS: 142 16:02:27 -317.548994 22.620769 BFGS: 143 16:02:27 -318.209364 22.329392 BFGS: 144 16:02:27 -318.896754 21.945038 BFGS: 145 16:02:27 -319.568650 21.498689 BFGS: 146 16:02:28 -320.247425 20.937263 BFGS: 147 16:02:28 -320.912791 20.260221 BFGS: 148 16:02:28 -321.569795 19.453516 BFGS: 149 16:02:28 -322.208631 18.492237 BFGS: 150 16:02:29 -322.827700 17.389534 BFGS: 151 16:02:29 -323.421333 16.115745 BFGS: 152 16:02:29 -323.985165 14.724640 BFGS: 153 16:02:29 -324.516387 13.182705 BFGS: 154 16:02:30 -325.011161 11.597557 BFGS: 155 16:02:30 -325.469553 11.343066 BFGS: 156 16:02:30 -325.891894 11.582593 BFGS: 157 16:02:31 -326.284764 11.914238 BFGS: 158 16:02:31 -326.649142 12.222381 BFGS: 159 16:02:31 -326.997085 12.634859 BFGS: 160 16:02:31 -327.327784 12.988998 BFGS: 161 16:02:32 -327.654616 13.438847 BFGS: 162 16:02:32 -327.976835 13.836646 BFGS: 163 16:02:32 -328.303933 14.288403 BFGS: 164 16:02:32 -328.633181 14.732928 BFGS: 165 16:02:33 -328.943829 15.137355 BFGS: 166 16:02:33 -329.379392 15.659366 BFGS: 167 16:02:33 -330.498845 15.826257 BFGS: 168 16:02:33 -331.382448 16.116080 BFGS: 169 16:02:34 -332.177059 16.370003 BFGS: 170 16:02:34 -332.954825 16.582022 BFGS: 171 16:02:34 -333.731670 16.733128 BFGS: 172 16:02:34 -334.500846 16.782305 BFGS: 173 16:02:34 -335.428000 17.540521 BFGS: 174 16:02:34 -336.526615 18.338705 BFGS: 175 16:02:34 -337.716149 18.891353 BFGS: 176 16:02:35 -338.746894 19.069023 BFGS: 177 16:02:35 -339.583001 19.061040 BFGS: 178 16:02:35 -340.364570 18.859219 BFGS: 179 16:02:35 -341.131254 18.633536 BFGS: 180 16:02:35 -341.863475 18.343150 BFGS: 181 16:02:35 -342.611855 18.182018 BFGS: 182 16:02:35 -343.371189 18.199152 BFGS: 183 16:02:35 -344.173860 18.660463 BFGS: 184 16:02:35 -344.976484 18.881332 BFGS: 185 16:02:35 -345.830651 19.152030 BFGS: 186 16:02:35 -346.659568 19.100272 BFGS: 187 16:02:35 -347.535296 19.160908 BFGS: 188 16:02:35 -348.348482 18.942472 BFGS: 189 16:02:35 -349.114505 18.780783 BFGS: 190 16:02:36 -349.838871 18.480513 BFGS: 191 16:02:36 -350.529330 18.183268 BFGS: 192 16:02:36 -351.190712 17.811437 BFGS: 193 16:02:36 -351.825854 17.442489 BFGS: 194 16:02:37 -352.440391 17.011809 BFGS: 195 16:02:37 -353.033303 16.598315 BFGS: 196 16:02:37 -353.610387 16.135952 BFGS: 197 16:02:38 -354.168494 15.707123 BFGS: 198 16:02:38 -354.714583 15.284756 BFGS: 199 16:02:38 -355.245101 15.578309 BFGS: 200 16:02:39 -355.765030 15.774711 BFGS: 201 16:02:39 -356.273378 16.032507 BFGS: 202 16:02:39 -356.773614 16.226886 BFGS: 203 16:02:39 -357.265285 16.450407 BFGS: 204 16:02:40 -357.751728 16.638369 BFGS: 205 16:02:40 -358.221666 16.874860 BFGS: 206 16:02:40 -358.700249 16.948411 BFGS: 207 16:02:41 -359.236062 16.154751 BFGS: 208 16:02:41 -359.773874 16.282705 BFGS: 209 16:02:41 -360.273555 16.527565 BFGS: 210 16:02:42 -360.738652 16.889556 BFGS: 211 16:02:42 -361.296059 17.027274 BFGS: 212 16:02:42 -361.872469 17.162728 BFGS: 213 16:02:43 -362.477247 17.295207 BFGS: 214 16:02:43 -363.112612 17.414993 BFGS: 215 16:02:43 -363.784373 17.539661 BFGS: 216 16:02:43 -364.494700 17.659195 BFGS: 217 16:02:44 -365.251827 17.786673 BFGS: 218 16:02:44 -366.061307 17.911427 BFGS: 219 16:02:44 -366.936226 18.050243 BFGS: 220 16:02:45 -367.883436 18.192573 BFGS: 221 16:02:45 -368.920361 18.364978 BFGS: 222 16:02:46 -370.064365 18.553977 BFGS: 223 16:02:46 -371.344749 18.799925 BFGS: 224 16:02:46 -372.797372 19.090368 BFGS: 225 16:02:47 -374.480013 19.504891 BFGS: 226 16:02:47 -376.477452 20.040869 BFGS: 227 16:02:47 -378.928004 20.862089 BFGS: 228 16:02:48 -382.063711 21.984755 BFGS: 229 16:02:48 -386.237022 23.652221 BFGS: 230 16:02:48 -391.766551 25.736512 BFGS: 231 16:02:48 -397.036898 19.591908 BFGS: 232 16:02:49 -399.411341 14.804194 BFGS: 233 16:02:49 -401.182626 12.628984 BFGS: 234 16:02:49 -402.577390 12.023189 BFGS: 235 16:02:49 -403.591103 10.822969 BFGS: 236 16:02:50 -404.473606 9.949489 BFGS: 237 16:02:50 -405.210761 8.487034 BFGS: 238 16:02:50 -405.850706 7.589079 BFGS: 239 16:02:50 -406.439287 6.341937 BFGS: 240 16:02:51 -406.963659 6.492784 BFGS: 241 16:02:51 -407.481725 7.681252 BFGS: 242 16:02:51 -407.977687 8.488596 BFGS: 243 16:02:51 -408.480158 9.408581 BFGS: 244 16:02:51 -408.979401 10.097427 BFGS: 245 16:02:52 -409.483221 10.834412 BFGS: 246 16:02:52 -409.985479 11.431363 BFGS: 247 16:02:52 -410.488451 12.046583 BFGS: 248 16:02:52 -410.988997 13.339720 BFGS: 249 16:02:53 -411.488179 14.751435 BFGS: 250 16:02:53 -411.982790 16.180205 BFGS: 251 16:02:53 -412.474944 17.592342 BFGS: 252 16:02:53 -412.961568 19.014567 BFGS: 253 16:02:54 -413.445852 20.407154 BFGS: 254 16:02:54 -413.924339 21.815396 BFGS: 255 16:02:54 -414.401024 23.183776 BFGS: 256 16:02:54 -414.871359 24.554377 BFGS: 257 16:02:55 -415.340444 25.870824 BFGS: 258 16:02:55 -415.802983 27.204939 BFGS: 259 16:02:55 -416.265241 28.470625 BFGS: 260 16:02:55 -416.721051 29.734578 BFGS: 261 16:02:56 -417.176888 30.945529 BFGS: 262 16:02:56 -417.627695 32.137290 BFGS: 263 16:02:56 -418.078363 33.282121 BFGS: 264 16:02:56 -418.525577 34.386608 BFGS: 265 16:02:57 -418.972649 35.454668 BFGS: 266 16:02:57 -419.417716 36.469321 BFGS: 267 16:02:57 -419.862793 37.452147 BFGS: 268 16:02:57 -420.307005 38.373718 BFGS: 269 16:02:58 -420.751897 39.263141 BFGS: 270 16:02:58 -421.197125 40.093713 BFGS: 271 16:02:58 -421.642965 40.881528 BFGS: 272 16:02:58 -422.090131 41.617105 BFGS: 273 16:02:59 -422.538949 42.307328 BFGS: 274 16:02:59 -422.989711 42.943028 BFGS: 275 16:02:59 -423.443285 43.535355 BFGS: 276 16:02:59 -423.899020 44.068743 BFGS: 277 16:02:59 -424.358428 44.563092 BFGS: 278 16:03:00 -424.820910 44.995836 BFGS: 279 16:03:00 -425.287696 45.388392 BFGS: 280 16:03:00 -425.758202 45.726627 BFGS: 281 16:03:00 -426.233677 46.028091 BFGS: 282 16:03:01 -426.713967 46.270235 BFGS: 283 16:03:01 -427.199597 46.484831 BFGS: 284 16:03:01 -427.691278 46.642513 BFGS: 285 16:03:02 -428.188768 46.778023 BFGS: 286 16:03:02 -428.691820 46.862128 BFGS: 287 16:03:02 -429.201907 46.937150 BFGS: 288 16:03:02 -429.719077 46.967437 BFGS: 289 16:03:03 -430.244605 46.994641 BFGS: 290 16:03:03 -430.777088 46.991715 BFGS: 291 16:03:03 -431.317759 46.991530 BFGS: 292 16:03:03 -431.866556 46.979893 BFGS: 293 16:03:04 -432.424207 46.982100 BFGS: 294 16:03:04 -432.989654 46.986096 BFGS: 295 16:03:04 -433.564022 47.021481 BFGS: 296 16:03:04 -434.145517 47.066783 BFGS: 297 16:03:05 -434.731901 47.137225 BFGS: 298 16:03:05 -435.319173 47.223524 BFGS: 299 16:03:05 -435.909720 47.308905 BFGS: 300 16:03:06 -436.505130 47.407463 BFGS: 301 16:03:06 -437.106243 47.496343 BFGS: 302 16:03:06 -437.716003 47.602778 BFGS: 303 16:03:07 -438.333700 47.693251 BFGS: 304 16:03:07 -438.959866 47.777115 BFGS: 305 16:03:07 -439.594747 47.856433 BFGS: 306 16:03:07 -440.239651 47.920032 BFGS: 307 16:03:08 -440.893282 47.973783 BFGS: 308 16:03:08 -441.555891 48.015832 BFGS: 309 16:03:08 -442.226560 48.046128 BFGS: 310 16:03:09 -442.904554 48.061490 BFGS: 311 16:03:09 -443.589620 48.068398 BFGS: 312 16:03:09 -444.281185 48.060740 BFGS: 313 16:03:10 -444.979071 48.043997 BFGS: 314 16:03:10 -445.683625 48.020074 BFGS: 315 16:03:10 -446.394297 47.992720 BFGS: 316 16:03:11 -447.109742 47.952719 BFGS: 317 16:03:11 -447.829095 47.916457 BFGS: 318 16:03:12 -448.553715 47.873511 BFGS: 319 16:03:12 -449.282022 47.829471 BFGS: 320 16:03:12 -450.015552 47.796019 BFGS: 321 16:03:12 -450.752642 47.753442 BFGS: 322 16:03:13 -451.493419 47.716005 BFGS: 323 16:03:13 -452.239297 47.684629 BFGS: 324 16:03:13 -452.991708 47.666578 BFGS: 325 16:03:13 -453.750570 47.653018 BFGS: 326 16:03:13 -454.517887 47.657612 BFGS: 327 16:03:14 -455.294408 47.673055 BFGS: 328 16:03:14 -456.080817 47.695779 BFGS: 329 16:03:14 -456.879456 47.735847 BFGS: 330 16:03:15 -457.692592 47.790777 BFGS: 331 16:03:15 -458.522930 47.863128 BFGS: 332 16:03:15 -459.373509 47.945412 BFGS: 333 16:03:16 -460.247805 48.050630 BFGS: 334 16:03:16 -461.148302 48.172040 BFGS: 335 16:03:16 -462.077429 48.303561 BFGS: 336 16:03:17 -463.037769 48.444986 BFGS: 337 16:03:17 -464.031157 48.590919 BFGS: 338 16:03:17 -465.056890 48.727048 BFGS: 339 16:03:18 -466.112944 48.848507 BFGS: 340 16:03:18 -467.195063 48.945407 BFGS: 341 16:03:18 -468.296846 48.994292 BFGS: 342 16:03:18 -469.408794 48.991924 BFGS: 343 16:03:19 -470.514764 48.889673 BFGS: 344 16:03:19 -471.613322 48.743414 BFGS: 345 16:03:19 -472.705761 48.478281 BFGS: 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16:05:23 -1071.607445 31.061457 BFGS: 685 16:05:23 -1074.061383 30.981719 BFGS: 686 16:05:23 -1076.956999 31.197683 BFGS: 687 16:05:24 -1079.873717 30.405064 BFGS: 688 16:05:24 -1083.313749 30.661340 BFGS: 689 16:05:24 -1087.762553 28.673276 BFGS: 690 16:05:25 -1091.615463 31.815992 BFGS: 691 16:05:25 -1096.600280 37.143209 BFGS: 692 16:05:26 -1100.668528 41.691587 BFGS: 693 16:05:26 -1103.982981 49.426098 BFGS: 694 16:05:26 -1106.842242 49.039051 BFGS: 695 16:05:27 -1109.827436 49.982471 BFGS: 696 16:05:27 -1113.137303 47.157078 BFGS: 697 16:05:27 -1116.492832 45.031237 BFGS: 698 16:05:27 -1120.071939 41.288318 BFGS: 699 16:05:28 -1123.338130 37.414070 BFGS: 700 16:05:28 -1126.777136 33.694798 BFGS: 701 16:05:28 -1129.878641 29.909157 BFGS: 702 16:05:29 -1133.010290 26.653406 BFGS: 703 16:05:29 -1135.708167 25.859645 BFGS: 704 16:05:29 -1138.328187 24.807227 BFGS: 705 16:05:29 -1140.557205 23.776507 BFGS: 706 16:05:30 -1142.646173 22.592260 BFGS: 707 16:05:30 -1144.431393 21.552280 BFGS: 708 16:05:30 -1146.073992 20.586319 BFGS: 709 16:05:31 -1147.476607 20.669064 BFGS: 710 16:05:31 -1148.750938 21.015150 BFGS: 711 16:05:31 -1149.842752 21.461976 BFGS: 712 16:05:32 -1150.828577 22.273263 BFGS: 713 16:05:32 -1151.684521 23.848127 BFGS: 714 16:05:32 -1152.475920 25.619812 BFGS: 715 16:05:32 -1153.208347 26.823155 BFGS: 716 16:05:33 -1153.960205 27.952557 BFGS: 717 16:05:33 -1154.762888 28.244435 BFGS: 718 16:05:33 -1155.718932 28.070767 BFGS: 719 16:05:34 -1156.883310 29.746724 BFGS: 720 16:05:34 -1158.220479 30.777406 BFGS: 721 16:05:34 -1159.631021 30.200245 BFGS: 722 16:05:34 -1161.544171 25.075082 BFGS: 723 16:05:35 -1162.839700 21.834881 BFGS: 724 16:05:35 -1164.045941 22.224223 BFGS: 725 16:05:35 -1164.799749 21.271586 BFGS: 726 16:05:36 -1165.287366 21.059823 BFGS: 727 16:05:36 -1165.913394 20.982654 BFGS: 728 16:05:36 -1166.573242 19.742990 BFGS: 729 16:05:36 -1167.334185 19.207231 BFGS: 730 16:05:37 -1168.156423 19.981067 BFGS: 731 16:05:37 -1169.047611 21.099209 BFGS: 732 16:05:37 -1169.988706 22.134307 BFGS: 733 16:05:38 -1171.005102 23.186422 BFGS: 734 16:05:38 -1172.131509 24.321954 BFGS: 735 16:05:38 -1173.431964 25.434310 BFGS: 736 16:05:39 -1175.014274 25.901790 BFGS: 737 16:05:39 -1176.553071 24.072845 BFGS: 738 16:05:39 -1177.963506 19.552137 BFGS: 739 16:05:39 -1179.349421 16.302780 BFGS: 740 16:05:40 -1180.251129 11.763581 BFGS: 741 16:05:40 -1180.608220 12.458056 BFGS: 742 16:05:40 -1180.868796 12.683550 BFGS: 743 16:05:41 -1181.057092 13.326546 BFGS: 744 16:05:41 -1181.280429 13.710818 BFGS: 745 16:05:41 -1181.742753 14.876141 BFGS: 746 16:05:42 -1182.360158 14.973786 BFGS: 747 16:05:42 -1183.031329 15.556356 BFGS: 748 16:05:42 -1183.558232 13.970289 BFGS: 749 16:05:42 -1183.853057 13.241736 BFGS: 750 16:05:43 -1184.114789 11.204753 BFGS: 751 16:05:43 -1184.582627 8.833115 BFGS: 752 16:05:43 -1185.055695 10.806197 BFGS: 753 16:05:44 -1185.544396 12.454870 BFGS: 754 16:05:44 -1186.023222 12.509287 BFGS: 755 16:05:44 -1186.487719 10.990533 BFGS: 756 16:05:45 -1187.003299 8.908273 BFGS: 757 16:05:45 -1187.564367 7.715884 BFGS: 758 16:05:45 -1187.959770 7.843581 BFGS: 759 16:05:45 -1188.272027 7.904677 BFGS: 760 16:05:46 -1188.609731 7.875392 BFGS: 761 16:05:46 -1188.978330 7.732878 BFGS: 762 16:05:46 -1189.715997 8.406757 BFGS: 763 16:05:47 -1190.646461 8.351822 BFGS: 764 16:05:47 -1191.507525 9.784278 BFGS: 765 16:05:47 -1192.158067 10.166485 BFGS: 766 16:05:48 -1192.518118 9.794723 BFGS: 767 16:05:48 -1192.614786 9.524888 BFGS: 768 16:05:48 -1192.673321 9.391381 BFGS: 769 16:05:48 -1192.761221 9.246304 BFGS: 770 16:05:49 -1192.839268 9.125505 BFGS: 771 16:05:49 -1192.897529 9.079593 BFGS: 772 16:05:49 -1192.962933 9.208622 BFGS: 773 16:05:50 -1193.064840 9.356364 BFGS: 774 16:05:50 -1193.227135 9.490130 BFGS: 775 16:05:50 -1193.489169 9.804143 BFGS: 776 16:05:51 -1193.866789 10.053337 BFGS: 777 16:05:51 -1194.327004 10.177621 BFGS: 778 16:05:51 -1194.815473 10.755793 BFGS: 779 16:05:51 -1195.436726 11.735634 BFGS: 780 16:05:52 -1196.036243 14.432924 BFGS: 781 16:05:52 -1196.584210 16.348247 BFGS: 782 16:05:52 -1197.144338 19.382985 BFGS: 783 16:05:53 -1197.742255 21.925134 BFGS: 784 16:05:53 -1198.086182 23.818311 BFGS: 785 16:05:53 -1198.280707 24.938837 BFGS: 786 16:05:54 -1198.391418 24.308698 BFGS: 787 16:05:54 -1198.486877 23.841603 BFGS: 788 16:05:54 -1198.549220 23.566621 BFGS: 789 16:05:54 -1198.582959 23.106520 BFGS: 790 16:05:55 -1198.615230 23.460742 BFGS: 791 16:05:55 -1198.636194 23.053615 BFGS: 792 16:05:55 -1198.673757 23.205243 BFGS: 793 16:05:56 -1198.724844 22.739976 BFGS: 794 16:05:56 -1198.825676 22.797445 BFGS: 795 16:05:56 -1199.025072 22.205061 BFGS: 796 16:05:56 -1199.445318 21.152277 BFGS: 797 16:05:57 -1200.025676 18.549147 BFGS: 798 16:05:57 -1200.606081 17.589155 BFGS: 799 16:05:57 -1201.148869 19.307973 BFGS: 800 16:05:58 -1201.683823 21.982756 BFGS: 801 16:05:58 -1202.436363 24.262959 BFGS: 802 16:05:58 -1203.508834 23.660326 BFGS: 803 16:05:58 -1205.110105 21.570660 BFGS: 804 16:05:59 -1206.800158 17.364653 BFGS: 805 16:05:59 -1208.595875 17.341832 BFGS: 806 16:05:59 -1209.892800 20.811929 BFGS: 807 16:06:00 -1211.238007 22.167881 BFGS: 808 16:06:00 -1212.331464 24.274393 BFGS: 809 16:06:00 -1213.538833 25.016864 BFGS: 810 16:06:01 -1214.643082 26.109423 BFGS: 811 16:06:01 -1215.801744 26.814210 BFGS: 812 16:06:01 -1216.980565 27.293655 BFGS: 813 16:06:01 -1218.221487 27.538666 BFGS: 814 16:06:02 -1219.517412 27.487577 BFGS: 815 16:06:02 -1220.906109 27.456120 BFGS: 816 16:06:02 -1222.348738 27.704779 BFGS: 817 16:06:03 -1223.919732 28.346109 BFGS: 818 16:06:03 -1225.568927 27.753038 BFGS: 819 16:06:03 -1227.279249 29.543399 BFGS: 820 16:06:04 -1229.340184 33.724511 BFGS: 821 16:06:04 -1230.526757 37.195502 BFGS: 822 16:06:04 -1232.396366 37.966018 BFGS: 823 16:06:05 -1233.129954 38.803965 BFGS: 824 16:06:05 -1234.161752 36.520781 BFGS: 825 16:06:05 -1235.645455 31.975001 BFGS: 826 16:06:05 -1236.849531 27.148264 BFGS: 827 16:06:06 -1239.081232 29.525928 BFGS: 828 16:06:06 -1240.595573 28.728920 BFGS: 829 16:06:06 -1243.059616 26.845567 BFGS: 830 16:06:07 -1246.555163 27.584912 BFGS: 831 16:06:07 -1249.938917 26.057862 BFGS: 832 16:06:07 -1253.128200 27.304018 BFGS: 833 16:06:08 -1256.316540 27.209847 BFGS: 834 16:06:08 -1259.452330 26.478135 BFGS: 835 16:06:08 -1262.608069 24.373992 BFGS: 836 16:06:09 -1265.755913 25.408752 BFGS: 837 16:06:09 -1268.970388 26.023394 BFGS: 838 16:06:09 -1272.216928 26.216821 BFGS: 839 16:06:09 -1275.650126 23.453174 BFGS: 840 16:06:10 -1278.470325 19.102705 BFGS: 841 16:06:10 -1279.645899 17.838817 BFGS: 842 16:06:10 -1281.226871 19.781063 BFGS: 843 16:06:11 -1283.042353 19.922843 BFGS: 844 16:06:11 -1284.741090 19.389584 BFGS: 845 16:06:11 -1286.889904 16.849026 BFGS: 846 16:06:12 -1288.538982 14.709841 BFGS: 847 16:06:12 -1290.384403 17.360300 BFGS: 848 16:06:12 -1292.100179 19.304301 BFGS: 849 16:06:13 -1294.002309 26.626336 BFGS: 850 16:06:13 -1295.046020 29.441662 BFGS: 851 16:06:13 -1296.030445 28.423248 BFGS: 852 16:06:14 -1296.700212 25.482567 BFGS: 853 16:06:14 -1297.064306 27.447637 BFGS: 854 16:06:14 -1297.491430 28.515178 BFGS: 855 16:06:14 -1298.139767 31.066376 BFGS: 856 16:06:15 -1298.800455 35.555384 BFGS: 857 16:06:15 -1299.060708 36.193716 BFGS: 858 16:06:15 -1299.223265 34.158363 BFGS: 859 16:06:16 -1299.332557 33.908891 BFGS: 860 16:06:16 -1299.409717 34.585011 BFGS: 861 16:06:16 -1299.510682 36.034639 BFGS: 862 16:06:17 -1299.682943 36.885856 BFGS: 863 16:06:17 -1300.039047 37.793309 BFGS: 864 16:06:17 -1300.713379 38.273822 BFGS: 865 16:06:18 -1301.902100 36.320277 BFGS: 866 16:06:18 -1303.430108 33.917790 BFGS: 867 16:06:18 -1305.125786 32.121357 BFGS: 868 16:06:18 -1306.919193 30.501101 BFGS: 869 16:06:19 -1308.564988 28.260631 BFGS: 870 16:06:19 -1309.944544 23.734258 BFGS: 871 16:06:19 -1310.775502 20.824855 BFGS: 872 16:06:20 -1311.102911 20.777728 BFGS: 873 16:06:20 -1311.402442 20.785668 BFGS: 874 16:06:20 -1311.702474 22.182299 BFGS: 875 16:06:21 -1311.858600 23.219119 BFGS: 876 16:06:21 -1311.915613 22.666248 BFGS: 877 16:06:21 -1311.944274 22.651071 BFGS: 878 16:06:22 -1311.957269 22.187174 BFGS: 879 16:06:22 -1311.965328 21.944252 BFGS: 880 16:06:22 -1311.968986 21.956707 BFGS: 881 16:06:22 -1311.973473 22.086780 BFGS: 882 16:06:23 -1311.976145 22.220874 BFGS: 883 16:06:23 -1311.983095 22.491881 BFGS: 884 16:06:23 -1311.996024 22.852537 BFGS: 885 16:06:24 -1312.030184 23.421290 BFGS: 886 16:06:24 -1312.111070 24.271366 BFGS: 887 16:06:24 -1312.309543 25.400140 BFGS: 888 16:06:25 -1312.689308 26.471063 BFGS: 889 16:06:25 -1313.241617 26.995476 BFGS: 890 16:06:25 -1314.013625 26.983311 BFGS: 891 16:06:26 -1315.016747 26.279079 BFGS: 892 16:06:26 -1316.172041 24.870930 BFGS: 893 16:06:26 -1317.258113 23.158335 BFGS: 894 16:06:26 -1318.177136 21.500680 BFGS: 895 16:06:27 -1318.869730 20.187493 BFGS: 896 16:06:27 -1319.144143 20.274396 BFGS: 897 16:06:27 -1319.195968 20.670814 BFGS: 898 16:06:28 -1319.204211 20.983592 BFGS: 899 16:06:28 -1319.206735 20.990730 BFGS: 900 16:06:28 -1319.208118 20.990984 BFGS: 901 16:06:29 -1319.209401 21.078426 BFGS: 902 16:06:29 -1319.209574 21.097702 BFGS: 903 16:06:29 -1319.209725 21.147360 BFGS: 904 16:06:30 -1319.209819 21.208201 BFGS: 905 16:06:30 -1319.209876 21.234852 BFGS: 906 16:06:30 -1319.209909 21.252681 BFGS: 907 16:06:30 -1319.209925 21.254616 BFGS: 908 16:06:31 -1319.209933 21.253931 BFGS: 909 16:06:31 -1319.209936 21.253077 BFGS: 910 16:06:31 -1319.209937 21.251948 BFGS: 911 16:06:32 -1319.209938 21.251974 BFGS: 912 16:06:32 -1319.209938 21.251746 BFGS: 913 16:06:32 -1319.209939 21.251990 BFGS: 914 16:06:33 -1319.209942 21.252301 BFGS: 915 16:06:33 -1319.209949 21.253153 BFGS: 916 16:06:33 -1319.209966 21.254214 BFGS: 917 16:06:33 -1319.210008 21.256179 BFGS: 918 16:06:34 -1319.210118 21.258789 BFGS: 919 16:06:34 -1319.210401 21.262895 BFGS: 920 16:06:34 -1319.211135 21.268154 BFGS: 921 16:06:35 -1319.213056 21.274686 BFGS: 922 16:06:35 -1319.218063 21.279120 BFGS: 923 16:06:35 -1319.230498 21.270337 BFGS: 924 16:06:36 -1319.265210 21.219181 BFGS: 925 16:06:36 -1319.351642 21.055843 BFGS: 926 16:06:36 -1319.580500 20.510900 BFGS: 927 16:06:37 -1320.126503 19.100107 BFGS: 928 16:06:37 -1321.322885 15.477499 BFGS: 929 16:06:37 -1323.037772 11.438700 BFGS: 930 16:06:38 -1324.622102 7.594296 BFGS: 931 16:06:38 -1325.381226 2.904445 BFGS: 932 16:06:38 -1325.451484 3.100202 BFGS: 933 16:06:39 -1325.459009 3.041349 BFGS: 934 16:06:39 -1325.461235 2.990199 BFGS: 935 16:06:39 -1325.461591 2.993732 BFGS: 936 16:06:39 -1325.461692 3.000414 BFGS: 937 16:06:40 -1325.461733 3.008763 BFGS: 938 16:06:40 -1325.461750 3.011816 BFGS: 939 16:06:40 -1325.461758 3.014493 BFGS: 940 16:06:41 -1325.461760 3.014122 BFGS: 941 16:06:41 -1325.461766 3.012099 BFGS: 942 16:06:41 -1325.461775 3.010086 BFGS: 943 16:06:42 -1325.461801 3.005730 BFGS: 944 16:06:42 -1325.461863 2.999233 BFGS: 945 16:06:42 -1325.462031 2.987910 BFGS: 946 16:06:43 -1325.462470 2.969329 BFGS: 947 16:06:43 -1325.463625 2.939563 BFGS: 948 16:06:43 -1325.466018 2.901197 BFGS: 949 16:06:44 -1325.475173 2.788030 BFGS: 950 16:06:44 -1325.493894 2.637896 BFGS: 951 16:06:44 -1325.547692 2.613109 BFGS: 952 16:06:44 -1325.659476 3.243102 BFGS: 953 16:06:45 -1325.854522 3.536311 BFGS: 954 16:06:45 -1326.076160 2.608964 BFGS: 955 16:06:45 -1326.190267 1.145726 BFGS: 956 16:06:46 -1326.203725 0.860279 BFGS: 957 16:06:46 -1326.204511 0.808931 BFGS: 958 16:06:46 -1326.204549 0.796351 BFGS: 959 16:06:47 -1326.204568 0.781878 BFGS: 960 16:06:47 -1326.204569 0.779629 BFGS: 961 16:06:47 -1326.204572 0.776369 BFGS: 962 16:06:48 -1326.204572 0.775802 BFGS: 963 16:06:48 -1326.204578 0.775017 BFGS: 964 16:06:48 -1326.204589 0.775076 BFGS: 965 16:06:49 -1326.204621 0.774815 BFGS: 966 16:06:49 -1326.204701 0.773903 BFGS: 967 16:06:49 -1326.204912 0.770976 BFGS: 968 16:06:49 -1326.205458 0.762957 BFGS: 969 16:06:50 -1326.206854 0.741636 BFGS: 970 16:06:50 -1326.210275 0.862592 BFGS: 971 16:06:50 -1326.217867 1.054467 BFGS: 972 16:06:51 -1326.231165 1.091907 BFGS: 973 16:06:51 -1326.245526 0.763282 BFGS: 974 16:06:51 -1326.252515 0.265656 BFGS: 975 16:06:52 -1326.253698 0.036174 BFGS: 976 16:06:52 -1326.253756 0.002803 BFGS: 977 16:06:52 -1326.253757 0.000426 BFGS: 978 16:06:53 -1326.253757 0.000096 BFGS: 979 16:06:53 -1326.253757 0.000038 BFGS: 980 16:06:53 -1326.253757 0.000003 BFGS: 981 16:06:53 -1326.253757 0.000000 BFGS: 982 16:06:54 -1326.253757 0.000000 BFGS: 983 16:06:54 -1326.253757 0.000000 BFGS: 984 16:06:54 -1326.253757 0.000000 BFGS: 985 16:06:55 -1326.253757 0.000000 Minimization converged after 985 steps. Maximum force component: 1.1681284116697116e-08 eV/Angstrom Maximum stress component: 2.246151290624892e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.66096282 0.75 0.16236651] [0.83903718 0.25 0.66236651] [0.33903718 0.25 0.33763349] [0.16096282 0.75 0.83763349] [0.70175088 0.00636313 0.2395669 ] [0.79824912 0.99363687 0.7395669 ] [0.29824912 0.50636313 0.2604331 ] [0.20175088 0.49363687 0.7604331 ] [0.2490402 0.25 0.84272646] [0.2509598 0.75 0.34272646] [0.7509598 0.75 0.65727354] [0.7490402 0.25 0.15727354] [0.20175088 0.00636313 0.7604331 ] [0.29824912 0.99363687 0.2604331 ] [0.79824912 0.50636313 0.7395669 ] [0.70175088 0.49363687 0.2395669 ] [0.50353339 0.25 0.26670725] [0.99646661 0.75 0.76670725] [0.49646661 0.75 0.23329275] [0.00353339 0.25 0.73329275] [0.50695723 0.75 0.55225311] [0.99304277 0.25 0.05225311] [0.49304277 0.25 0.94774689] [0.00695723 0.75 0.44774689] [0.98464283 0.25 0.33148898] [0.51535717 0.75 0.83148898] [0.01535717 0.75 0.16851102] [0.48464283 0.25 0.66851102] [0.21780062 0.75 0.98114845] [0.28219938 0.25 0.48114845] [0.78219938 0.25 0.51885155] [0.71780062 0.75 0.01885155] [0.5924728 0.75 0.3702589 ] [0.9075272 0.25 0.8702589 ] [0.4075272 0.25 0.1297411 ] [0.0924728 0.75 0.6297411 ]] cellpar = Cell([2.6104686067577263, 1.2453763593273428, 6.419027553094668]) forces = [[ 3.86491808e-09 2.63106437e-09 -1.02995971e-09] [-3.86491808e-09 -2.63106437e-09 -1.02995971e-09] [-3.86491808e-09 2.63106437e-09 1.02995971e-09] [ 3.86491808e-09 -2.63106437e-09 1.02995971e-09] [ 6.47996363e-10 -1.11674128e-09 -6.34036495e-09] [-6.47996363e-10 1.11674128e-09 -6.34036495e-09] [-6.47996363e-10 -1.11674128e-09 6.34036495e-09] [ 6.47996363e-10 1.11674128e-09 6.34036495e-09] [-1.29391455e-09 2.79364046e-09 -7.10435219e-09] [ 1.29391455e-09 -2.79364046e-09 -7.10435219e-09] [ 1.29391455e-09 2.79364046e-09 7.10435219e-09] [-1.29391455e-09 -2.79364046e-09 7.10435219e-09] [-6.76679593e-09 -7.76779310e-09 3.95945765e-09] [ 6.76679593e-09 7.76779310e-09 3.95945765e-09] [ 6.76679593e-09 -7.76779310e-09 -3.95945765e-09] [-6.76679593e-09 7.76779310e-09 -3.95945765e-09] [-4.27098616e-09 7.92082028e-10 -1.58547929e-09] [ 4.27098616e-09 -7.92082028e-10 -1.58547929e-09] [ 4.27098616e-09 7.92082028e-10 1.58547929e-09] [-4.27098616e-09 -7.92082028e-10 1.58547929e-09] [-9.82245775e-09 -5.11935120e-09 -1.27162396e-09] [ 9.82245775e-09 5.11935120e-09 -1.27162396e-09] [ 9.82245775e-09 -5.11935120e-09 1.27162396e-09] [-9.82245775e-09 5.11935120e-09 1.27162396e-09] [ 1.15210588e-09 -3.37759427e-09 5.68165105e-09] [-1.15210588e-09 3.37759427e-09 5.68165105e-09] [-1.15210588e-09 -3.37759427e-09 -5.68165105e-09] [ 1.15210588e-09 3.37759427e-09 -5.68165105e-09] [-5.55870527e-09 -1.16812841e-08 1.53017301e-09] [ 5.55870527e-09 1.16812841e-08 1.53017301e-09] [ 5.55870527e-09 -1.16812841e-08 -1.53017301e-09] [-5.55870527e-09 1.16812841e-08 -1.53017301e-09] [ 7.33623443e-09 -2.95630916e-09 -2.90306243e-09] [-7.33623443e-09 2.95630916e-09 -2.90306243e-09] [-7.33623443e-09 -2.95630916e-09 2.90306243e-09] [ 7.33623443e-09 2.95630916e-09 2.90306243e-09]] stress = [-7.14447859e-10 2.24615129e-09 1.97785589e-09 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -36.840382144374644 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O'] representative atom coordinates = [[0.09730526 0.70813356 0.26530607] [0.05198908 0.83803108 0.98263773] [0.71892355 0.5253079 0.42594557] [0.57438272 0.4072474 0.35812944] [0.65035836 0.16965877 0.89276677] [0.77331858 0.03099914 0.81230787] [0.00656042 0.74885543 0.1238067 ] [0.63829749 0.49584252 0.24923831] [0.74486096 0.11131757 0.99185725]] spacegroup = 19 cell = [[8.2589, 0, 0], [0, 8.2184, 0], [0, 0, 3.9707]] ========================================= Step Time Energy fmax BFGS: 0 16:06:57 -123.138543 8.537688 BFGS: 1 16:06:57 -114.448902 31.529431 BFGS: 2 16:06:57 -124.800534 7.038722 BFGS: 3 16:06:57 -118.808887 35.018572 BFGS: 4 16:06:57 -124.320044 9.173098 BFGS: 5 16:06:57 -118.338360 49.544716 BFGS: 6 16:06:58 -121.939853 18.257417 BFGS: 7 16:06:58 -123.330196 11.197312 BFGS: 8 16:06:58 -115.802681 66.337955 BFGS: 9 16:06:58 -124.227363 9.484696 BFGS: 10 16:06:58 -121.235590 36.428136 BFGS: 11 16:06:58 -121.779347 36.422313 BFGS: 12 16:06:58 -124.255477 10.432338 BFGS: 13 16:06:58 -125.986511 5.500366 BFGS: 14 16:06:58 -126.446109 7.573945 BFGS: 15 16:06:58 -126.982323 2.103017 BFGS: 16 16:06:58 -127.917758 2.141272 BFGS: 17 16:06:58 -128.538709 6.902274 BFGS: 18 16:06:58 -130.211845 4.092285 BFGS: 19 16:06:58 -131.852093 4.906539 BFGS: 20 16:06:58 -132.941540 11.183065 BFGS: 21 16:06:58 -135.172746 12.269551 BFGS: 22 16:06:58 -138.071469 10.496226 BFGS: 23 16:06:58 -141.354353 10.789715 BFGS: 24 16:06:58 -144.845939 9.695250 BFGS: 25 16:06:58 -148.898359 10.558033 BFGS: 26 16:06:58 -152.627989 10.007924 BFGS: 27 16:06:58 -155.437212 14.150439 BFGS: 28 16:06:58 -157.360325 9.765929 BFGS: 29 16:06:58 -159.543121 6.313695 BFGS: 30 16:06:58 -161.306149 5.942227 BFGS: 31 16:06:58 -162.892095 5.011354 BFGS: 32 16:06:58 -164.278635 5.547037 BFGS: 33 16:06:58 -165.244365 5.347784 BFGS: 34 16:06:59 -165.952519 4.656122 BFGS: 35 16:06:59 -166.484802 4.148158 BFGS: 36 16:06:59 -166.910306 4.018939 BFGS: 37 16:06:59 -167.272671 3.882821 BFGS: 38 16:06:59 -167.594101 3.749985 BFGS: 39 16:06:59 -167.893386 3.591553 BFGS: 40 16:06:59 -168.174958 3.466905 BFGS: 41 16:06:59 -168.450652 3.314076 BFGS: 42 16:06:59 -168.726408 3.160710 BFGS: 43 16:06:59 -169.008786 3.003294 BFGS: 44 16:06:59 -169.302642 2.850975 BFGS: 45 16:06:59 -169.555897 2.707110 BFGS: 46 16:06:59 -169.787554 2.529670 BFGS: 47 16:06:59 -170.057081 2.345437 BFGS: 48 16:06:59 -170.340262 2.374017 BFGS: 49 16:06:59 -170.709206 2.567292 BFGS: 50 16:06:59 -171.077474 3.428989 BFGS: 51 16:06:59 -171.462194 4.965801 BFGS: 52 16:06:59 -171.979481 6.391477 BFGS: 53 16:06:59 -172.895345 7.902804 BFGS: 54 16:06:59 -175.037177 8.602065 BFGS: 55 16:06:59 -178.909339 13.993487 BFGS: 56 16:06:59 -185.430216 20.930793 BFGS: 57 16:06:59 -191.234285 8.611961 BFGS: 58 16:06:59 -191.692387 8.146641 BFGS: 59 16:06:59 -192.002672 5.189137 BFGS: 60 16:06:59 -192.298547 4.280540 BFGS: 61 16:06:59 -192.688805 5.213817 BFGS: 62 16:07:00 -193.176660 8.258926 BFGS: 63 16:07:00 -193.595501 13.139919 BFGS: 64 16:07:00 -193.935235 15.854008 BFGS: 65 16:07:00 -194.331204 17.846449 BFGS: 66 16:07:00 -194.702114 19.889141 BFGS: 67 16:07:00 -195.068577 22.628076 BFGS: 68 16:07:00 -195.511154 23.755841 BFGS: 69 16:07:00 -195.952729 24.882884 BFGS: 70 16:07:00 -196.587026 25.543558 BFGS: 71 16:07:00 -197.150643 25.555345 BFGS: 72 16:07:00 -198.033849 25.276864 BFGS: 73 16:07:00 -198.976998 25.851325 BFGS: 74 16:07:00 -199.908899 25.744694 BFGS: 75 16:07:00 -200.666471 25.846970 BFGS: 76 16:07:00 -201.934207 25.710578 BFGS: 77 16:07:00 -204.248327 26.553566 BFGS: 78 16:07:00 -206.858742 26.895271 BFGS: 79 16:07:00 -209.622778 26.786880 BFGS: 80 16:07:00 -213.383239 26.320085 BFGS: 81 16:07:00 -217.740915 25.095287 BFGS: 82 16:07:00 -221.271860 24.495926 BFGS: 83 16:07:00 -223.409215 22.210875 BFGS: 84 16:07:00 -225.954719 19.722493 BFGS: 85 16:07:00 -227.268897 17.191249 BFGS: 86 16:07:00 -228.451033 14.534059 BFGS: 87 16:07:00 -229.386597 11.899957 BFGS: 88 16:07:01 -230.274568 9.591834 BFGS: 89 16:07:01 -231.132751 7.403063 BFGS: 90 16:07:01 -232.021807 5.510641 BFGS: 91 16:07:01 -233.335611 7.490058 BFGS: 92 16:07:01 -235.844673 12.710552 BFGS: 93 16:07:01 -240.759063 25.718247 BFGS: 94 16:07:01 -245.144083 23.585978 BFGS: 95 16:07:01 -245.562197 18.776494 BFGS: 96 16:07:01 -242.226645 56.421651 BFGS: 97 16:07:01 -246.207939 13.796801 BFGS: 98 16:07:01 -244.780787 26.022313 BFGS: 99 16:07:01 -247.309453 8.436410 BFGS: 100 16:07:01 -247.547440 8.893290 BFGS: 101 16:07:01 -248.187155 4.073643 BFGS: 102 16:07:01 -248.400225 10.696219 BFGS: 103 16:07:01 -249.123865 6.875544 BFGS: 104 16:07:01 -249.593701 9.053141 BFGS: 105 16:07:01 -250.128770 9.760911 BFGS: 106 16:07:01 -250.655663 10.475504 BFGS: 107 16:07:01 -251.246313 10.297845 BFGS: 108 16:07:01 -251.781480 11.143770 BFGS: 109 16:07:01 -252.386559 10.506322 BFGS: 110 16:07:01 -252.895910 11.781800 BFGS: 111 16:07:01 -253.470013 11.558449 BFGS: 112 16:07:02 -254.009235 12.242415 BFGS: 113 16:07:02 -254.576840 12.331341 BFGS: 114 16:07:02 -255.142037 12.732233 BFGS: 115 16:07:02 -255.720110 12.870557 BFGS: 116 16:07:02 -256.314519 13.013893 BFGS: 117 16:07:02 -256.913250 13.069988 BFGS: 118 16:07:02 -257.539348 12.996130 BFGS: 119 16:07:02 -258.168034 13.293549 BFGS: 120 16:07:02 -258.823863 13.471847 BFGS: 121 16:07:02 -259.494487 13.696786 BFGS: 122 16:07:02 -260.172850 13.744863 BFGS: 123 16:07:02 -260.920416 13.771546 BFGS: 124 16:07:02 -261.614951 13.657419 BFGS: 125 16:07:02 -262.454813 13.260913 BFGS: 126 16:07:02 -263.160226 13.030966 BFGS: 127 16:07:02 -263.950761 12.532028 BFGS: 128 16:07:02 -264.671977 12.211017 BFGS: 129 16:07:02 -265.384491 11.822774 BFGS: 130 16:07:02 -266.073247 11.508629 BFGS: 131 16:07:02 -266.734470 11.189537 BFGS: 132 16:07:02 -267.385763 10.887701 BFGS: 133 16:07:02 -268.014139 10.594748 BFGS: 134 16:07:02 -268.642014 10.260399 BFGS: 135 16:07:02 -269.290238 9.853932 BFGS: 136 16:07:03 -270.000836 9.448261 BFGS: 137 16:07:03 -270.861450 9.052054 BFGS: 138 16:07:03 -272.054259 8.954170 BFGS: 139 16:07:03 -274.207346 9.736755 BFGS: 140 16:07:03 -277.302017 11.289233 BFGS: 141 16:07:03 -281.827307 13.753070 BFGS: 142 16:07:03 -286.729408 21.184140 BFGS: 143 16:07:03 -291.333774 22.352364 BFGS: 144 16:07:03 -293.681338 40.793788 BFGS: 145 16:07:03 -298.063909 31.747431 BFGS: 146 16:07:03 -302.406283 26.465520 BFGS: 147 16:07:03 -306.539312 21.583360 BFGS: 148 16:07:03 -310.474627 16.447569 BFGS: 149 16:07:03 -313.234906 12.460381 BFGS: 150 16:07:03 -315.436344 19.018682 BFGS: 151 16:07:03 -317.846510 24.864076 BFGS: 152 16:07:03 -320.086098 24.606013 BFGS: 153 16:07:03 -321.329908 24.470567 BFGS: 154 16:07:03 -322.858079 21.534752 BFGS: 155 16:07:03 -324.676704 22.345817 BFGS: 156 16:07:03 -326.084343 23.082135 BFGS: 157 16:07:03 -327.310980 24.004440 BFGS: 158 16:07:03 -328.421368 25.160776 BFGS: 159 16:07:03 -329.489238 26.488842 BFGS: 160 16:07:04 -330.539400 27.923847 BFGS: 161 16:07:04 -331.589315 29.379444 BFGS: 162 16:07:04 -332.645670 30.779346 BFGS: 163 16:07:04 -333.717660 32.957811 BFGS: 164 16:07:04 -334.810710 35.614972 BFGS: 165 16:07:04 -335.921494 37.837299 BFGS: 166 16:07:04 -337.046677 39.443073 BFGS: 167 16:07:04 -338.173060 40.326204 BFGS: 168 16:07:04 -339.280494 40.367516 BFGS: 169 16:07:04 -340.346408 39.498010 BFGS: 170 16:07:04 -341.374127 37.696255 BFGS: 171 16:07:04 -342.421685 35.229268 BFGS: 172 16:07:04 -343.566054 32.775437 BFGS: 173 16:07:04 -344.850330 32.805395 BFGS: 174 16:07:04 -346.273062 32.862818 BFGS: 175 16:07:04 -347.816980 32.537076 BFGS: 176 16:07:04 -349.467037 31.603625 BFGS: 177 16:07:04 -351.218934 29.559398 BFGS: 178 16:07:04 -352.970301 25.998212 BFGS: 179 16:07:04 -354.784569 17.865104 BFGS: 180 16:07:04 -355.959458 17.380346 BFGS: 181 16:07:04 -357.185160 14.494255 BFGS: 182 16:07:04 -358.306439 15.457790 BFGS: 183 16:07:05 -359.364112 15.880622 BFGS: 184 16:07:05 -360.369248 16.265565 BFGS: 185 16:07:05 -361.353745 16.689711 BFGS: 186 16:07:05 -362.342671 17.098059 BFGS: 187 16:07:05 -363.491599 19.026757 BFGS: 188 16:07:05 -364.958354 20.867826 BFGS: 189 16:07:05 -366.880727 23.019490 BFGS: 190 16:07:05 -369.491335 24.795213 BFGS: 191 16:07:05 -373.219640 25.668333 BFGS: 192 16:07:05 -375.398333 25.992471 BFGS: 193 16:07:05 -381.038261 27.096929 BFGS: 194 16:07:05 -387.096613 28.025836 BFGS: 195 16:07:05 -392.107144 28.503301 BFGS: 196 16:07:05 -394.435818 24.810347 BFGS: 197 16:07:05 -395.994340 21.924155 BFGS: 198 16:07:05 -397.036698 17.263381 BFGS: 199 16:07:05 -398.153950 16.686176 BFGS: 200 16:07:05 -399.173785 14.585363 BFGS: 201 16:07:05 -400.160589 12.924990 BFGS: 202 16:07:05 -401.038788 11.293268 BFGS: 203 16:07:05 -401.847105 9.630101 BFGS: 204 16:07:05 -402.596354 9.759117 BFGS: 205 16:07:06 -403.298485 10.480078 BFGS: 206 16:07:06 -403.962769 11.114047 BFGS: 207 16:07:06 -404.597642 11.670884 BFGS: 208 16:07:06 -405.208830 12.168779 BFGS: 209 16:07:06 -405.802450 12.619525 BFGS: 210 16:07:06 -406.381590 13.034533 BFGS: 211 16:07:06 -406.950590 13.786579 BFGS: 212 16:07:06 -407.509155 14.655023 BFGS: 213 16:07:06 -408.060932 15.479464 BFGS: 214 16:07:06 -408.605392 16.225076 BFGS: 215 16:07:06 -409.143065 16.928119 BFGS: 216 16:07:06 -409.673533 17.535308 BFGS: 217 16:07:06 -410.197124 18.101362 BFGS: 218 16:07:06 -410.711552 18.552802 BFGS: 219 16:07:06 -411.217404 18.979314 BFGS: 220 16:07:06 -411.713997 19.249539 BFGS: 221 16:07:06 -412.205761 19.524210 BFGS: 222 16:07:06 -412.691542 19.615732 BFGS: 223 16:07:06 -413.179403 19.752790 BFGS: 224 16:07:06 -413.669170 19.684620 BFGS: 225 16:07:06 -414.172104 19.719242 BFGS: 226 16:07:07 -414.686676 19.998243 BFGS: 227 16:07:07 -415.224781 20.324944 BFGS: 228 16:07:07 -415.781490 20.579540 BFGS: 229 16:07:07 -416.367611 20.725069 BFGS: 230 16:07:07 -416.974358 20.782017 BFGS: 231 16:07:07 -417.611561 20.703149 BFGS: 232 16:07:07 -418.267310 20.518260 BFGS: 233 16:07:07 -418.948900 20.169915 BFGS: 234 16:07:07 -419.643391 19.691258 BFGS: 235 16:07:07 -420.356025 19.011753 BFGS: 236 16:07:07 -421.068913 18.188876 BFGS: 237 16:07:07 -421.785939 17.136856 BFGS: 238 16:07:07 -422.492238 15.923291 BFGS: 239 16:07:07 -423.185306 15.476140 BFGS: 240 16:07:07 -423.851012 14.913898 BFGS: 241 16:07:07 -424.473885 14.446736 BFGS: 242 16:07:07 -425.061254 13.847107 BFGS: 243 16:07:07 -425.614728 13.322627 BFGS: 244 16:07:07 -426.146487 12.695528 BFGS: 245 16:07:08 -426.660559 12.130678 BFGS: 246 16:07:08 -427.166384 11.854519 BFGS: 247 16:07:08 -427.664079 11.460285 BFGS: 248 16:07:08 -428.157817 10.921915 BFGS: 249 16:07:08 -428.657233 10.218255 BFGS: 250 16:07:08 -429.162254 9.636134 BFGS: 251 16:07:08 -429.676048 10.091419 BFGS: 252 16:07:08 -430.192245 10.228009 BFGS: 253 16:07:08 -430.705091 10.117442 BFGS: 254 16:07:08 -431.200145 9.744305 BFGS: 255 16:07:08 -431.668547 9.216832 BFGS: 256 16:07:08 -432.098061 8.568285 BFGS: 257 16:07:08 -432.490137 7.901992 BFGS: 258 16:07:08 -432.839886 7.261426 BFGS: 259 16:07:08 -433.161134 6.679528 BFGS: 260 16:07:08 -433.450079 6.191090 BFGS: 261 16:07:08 -433.723362 5.762016 BFGS: 262 16:07:08 -433.976102 5.439671 BFGS: 263 16:07:08 -434.220854 5.702677 BFGS: 264 16:07:09 -434.454054 6.098171 BFGS: 265 16:07:09 -434.683252 6.394877 BFGS: 266 16:07:09 -434.906796 6.678034 BFGS: 267 16:07:09 -435.128151 6.901599 BFGS: 268 16:07:09 -435.347805 7.102499 BFGS: 269 16:07:09 -435.568360 7.279198 BFGS: 270 16:07:09 -435.789101 7.456990 BFGS: 271 16:07:09 -436.009922 7.749442 BFGS: 272 16:07:09 -436.231119 8.053908 BFGS: 273 16:07:09 -436.452542 8.370699 BFGS: 274 16:07:09 -436.673045 8.698435 BFGS: 275 16:07:09 -436.891992 9.038722 BFGS: 276 16:07:09 -437.108928 9.389463 BFGS: 277 16:07:09 -437.322658 9.752253 BFGS: 278 16:07:09 -437.530484 10.127995 BFGS: 279 16:07:09 -437.737051 10.508834 BFGS: 280 16:07:09 -437.934070 10.886056 BFGS: 281 16:07:09 -438.132105 11.275722 BFGS: 282 16:07:10 -438.325570 11.671314 BFGS: 283 16:07:10 -438.516798 12.071573 BFGS: 284 16:07:10 -438.704217 12.471799 BFGS: 285 16:07:10 -438.887364 12.870026 BFGS: 286 16:07:10 -439.065506 13.263954 BFGS: 287 16:07:10 -439.238088 13.651409 BFGS: 288 16:07:10 -439.406996 14.028568 BFGS: 289 16:07:10 -439.573103 14.392892 BFGS: 290 16:07:10 -439.738760 14.735279 BFGS: 291 16:07:10 -439.910314 15.059393 BFGS: 292 16:07:10 -440.087419 15.364071 BFGS: 293 16:07:10 -440.291489 15.644369 BFGS: 294 16:07:10 -440.502715 15.854006 BFGS: 295 16:07:10 -440.729876 15.946662 BFGS: 296 16:07:10 -440.959547 16.026757 BFGS: 297 16:07:10 -441.183917 16.145591 BFGS: 298 16:07:10 -441.422324 16.133105 BFGS: 299 16:07:10 -441.639462 16.306600 BFGS: 300 16:07:11 -441.857014 16.423847 BFGS: 301 16:07:11 -442.078146 16.503352 BFGS: 302 16:07:11 -442.308400 16.529810 BFGS: 303 16:07:11 -442.552857 16.516635 BFGS: 304 16:07:11 -442.815953 16.469085 BFGS: 305 16:07:11 -443.106175 16.385222 BFGS: 306 16:07:11 -443.431862 16.271403 BFGS: 307 16:07:11 -443.810947 16.265837 BFGS: 308 16:07:11 -444.259786 16.475921 BFGS: 309 16:07:11 -444.822149 16.750354 BFGS: 310 16:07:11 -445.408387 19.159893 BFGS: 311 16:07:11 -446.125760 21.333705 BFGS: 312 16:07:11 -447.322330 18.558319 BFGS: 313 16:07:11 -448.604860 18.020947 BFGS: 314 16:07:11 -450.349090 17.809668 BFGS: 315 16:07:11 -452.401172 18.082135 BFGS: 316 16:07:11 -455.001356 19.942212 BFGS: 317 16:07:11 -458.153102 21.262757 BFGS: 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BFGS: 971 16:09:03 -1233.745633 18.279741 BFGS: 972 16:09:03 -1234.369309 17.139405 BFGS: 973 16:09:03 -1235.007745 15.939144 BFGS: 974 16:09:04 -1235.655961 14.591254 BFGS: 975 16:09:04 -1236.246431 13.259751 BFGS: 976 16:09:04 -1236.768727 13.110524 BFGS: 977 16:09:05 -1237.228272 12.957574 BFGS: 978 16:09:05 -1237.629182 12.765011 BFGS: 979 16:09:05 -1237.977482 12.517123 BFGS: 980 16:09:05 -1238.281519 12.168711 BFGS: 981 16:09:06 -1238.548762 11.713203 BFGS: 982 16:09:06 -1238.799557 11.757932 BFGS: 983 16:09:06 -1239.012052 12.558561 BFGS: 984 16:09:06 -1239.255262 13.305211 BFGS: 985 16:09:07 -1239.527496 13.746816 BFGS: 986 16:09:07 -1239.888069 13.562833 BFGS: 987 16:09:07 -1240.302953 12.903128 BFGS: 988 16:09:08 -1240.777666 10.957177 BFGS: 989 16:09:08 -1241.183303 10.479235 BFGS: 990 16:09:08 -1241.516580 10.657242 BFGS: 991 16:09:08 -1241.830085 10.952582 BFGS: 992 16:09:09 -1242.079549 11.327833 BFGS: 993 16:09:09 -1242.346116 11.371258 BFGS: 994 16:09:09 -1242.673064 11.179866 BFGS: 995 16:09:09 -1243.089413 10.439791 BFGS: 996 16:09:10 -1243.627670 9.105793 BFGS: 997 16:09:10 -1244.254118 7.667753 BFGS: 998 16:09:10 -1244.690943 9.218193 BFGS: 999 16:09:11 -1244.946518 9.200088 BFGS: 1000 16:09:11 -1245.044273 9.354603 BFGS: 1001 16:09:11 -1245.073792 9.134267 BFGS: 1002 16:09:11 -1245.089433 9.184106 BFGS: 1003 16:09:12 -1245.099772 9.238233 BFGS: 1004 16:09:12 -1245.107272 9.221453 BFGS: 1005 16:09:12 -1245.117662 9.290137 BFGS: 1006 16:09:13 -1245.131815 9.277964 BFGS: 1007 16:09:13 -1245.155308 9.373530 BFGS: 1008 16:09:13 -1245.185083 9.292530 BFGS: 1009 16:09:13 -1245.221421 9.232658 BFGS: 1010 16:09:14 -1245.253862 8.814503 BFGS: 1011 16:09:14 -1245.275872 8.459330 BFGS: 1012 16:09:14 -1245.287252 7.981810 BFGS: 1013 16:09:14 -1245.294877 7.751420 BFGS: 1014 16:09:15 -1245.303925 7.424228 BFGS: 1015 16:09:15 -1245.321764 7.138639 BFGS: 1016 16:09:15 -1245.364139 6.725835 BFGS: 1017 16:09:16 -1245.466429 6.428795 BFGS: 1018 16:09:16 -1245.647338 6.328458 BFGS: 1019 16:09:16 -1245.892436 6.284934 BFGS: 1020 16:09:16 -1246.210796 6.487218 BFGS: 1021 16:09:17 -1246.577764 6.419301 BFGS: 1022 16:09:17 -1246.945378 6.148227 BFGS: 1023 16:09:17 -1247.019539 5.889029 BFGS: 1024 16:09:17 -1247.045406 6.149299 BFGS: 1025 16:09:18 -1247.052219 6.148109 BFGS: 1026 16:09:18 -1247.055743 5.982198 BFGS: 1027 16:09:18 -1247.057948 5.837874 BFGS: 1028 16:09:19 -1247.059250 5.854975 BFGS: 1029 16:09:19 -1247.060018 5.860599 BFGS: 1030 16:09:19 -1247.060410 5.857296 BFGS: 1031 16:09:19 -1247.060615 5.842415 BFGS: 1032 16:09:20 -1247.060697 5.838051 BFGS: 1033 16:09:20 -1247.061011 5.799233 BFGS: 1034 16:09:20 -1247.061369 5.783785 BFGS: 1035 16:09:21 -1247.062424 5.741047 BFGS: 1036 16:09:21 -1247.064773 5.693634 BFGS: 1037 16:09:21 -1247.071367 5.610346 BFGS: 1038 16:09:21 -1247.087616 5.512936 BFGS: 1039 16:09:22 -1247.131203 5.415685 BFGS: 1040 16:09:22 -1247.242785 5.438301 BFGS: 1041 16:09:22 -1247.531127 6.797313 BFGS: 1042 16:09:22 -1247.915059 8.458963 BFGS: 1043 16:09:23 -1248.319574 9.404742 BFGS: 1044 16:09:23 -1248.744877 9.953706 BFGS: 1045 16:09:23 -1249.180640 10.242251 BFGS: 1046 16:09:24 -1249.612230 10.345428 BFGS: 1047 16:09:24 -1250.045099 10.291693 BFGS: 1048 16:09:24 -1250.478174 10.103866 BFGS: 1049 16:09:24 -1250.889096 9.814175 BFGS: 1050 16:09:25 -1251.279745 9.450033 BFGS: 1051 16:09:25 -1251.643884 9.030586 BFGS: 1052 16:09:25 -1251.975246 8.588606 BFGS: 1053 16:09:26 -1252.276029 8.195337 BFGS: 1054 16:09:26 -1252.533555 8.781996 BFGS: 1055 16:09:26 -1252.772761 9.365830 BFGS: 1056 16:09:26 -1252.979481 9.922680 BFGS: 1057 16:09:27 -1253.160597 10.456688 BFGS: 1058 16:09:27 -1253.321988 10.961546 BFGS: 1059 16:09:27 -1253.469478 11.433901 BFGS: 1060 16:09:28 -1253.608483 11.875056 BFGS: 1061 16:09:28 -1253.742579 12.281213 BFGS: 1062 16:09:28 -1253.879438 12.651167 BFGS: 1063 16:09:28 -1254.036058 12.995885 BFGS: 1064 16:09:29 -1254.218946 13.332733 BFGS: 1065 16:09:29 -1254.443579 13.653942 BFGS: 1066 16:09:29 -1254.715713 13.968457 BFGS: 1067 16:09:30 -1255.042100 14.255791 BFGS: 1068 16:09:30 -1255.432425 14.538124 BFGS: 1069 16:09:30 -1255.872382 14.761759 BFGS: 1070 16:09:30 -1256.322388 14.949528 BFGS: 1071 16:09:31 -1257.115240 15.061822 BFGS: 1072 16:09:31 -1257.835257 15.927329 BFGS: 1073 16:09:31 -1258.530679 16.724688 BFGS: 1074 16:09:31 -1259.358698 17.086881 BFGS: 1075 16:09:32 -1260.192786 18.680277 BFGS: 1076 16:09:32 -1260.910999 23.149373 BFGS: 1077 16:09:32 -1261.815385 18.081587 BFGS: 1078 16:09:33 -1262.779084 18.716056 BFGS: 1079 16:09:33 -1263.731116 19.194972 BFGS: 1080 16:09:33 -1264.695276 19.694855 BFGS: 1081 16:09:34 -1265.644119 20.444093 BFGS: 1082 16:09:34 -1266.585986 21.430267 BFGS: 1083 16:09:34 -1267.512158 22.402058 BFGS: 1084 16:09:34 -1268.427090 23.292014 BFGS: 1085 16:09:35 -1269.326785 24.203688 BFGS: 1086 16:09:35 -1270.212910 25.024938 BFGS: 1087 16:09:35 -1271.091602 25.939695 BFGS: 1088 16:09:36 -1271.961912 26.677212 BFGS: 1089 16:09:36 -1272.839597 27.691673 BFGS: 1090 16:09:36 -1273.729267 28.227445 BFGS: 1091 16:09:36 -1274.661867 29.484265 BFGS: 1092 16:09:37 -1275.617279 29.645602 BFGS: 1093 16:09:37 -1276.560096 30.829273 BFGS: 1094 16:09:37 -1277.561451 30.864900 BFGS: 1095 16:09:38 -1278.536698 31.300588 BFGS: 1096 16:09:38 -1279.585103 30.902733 BFGS: 1097 16:09:38 -1280.640920 30.193043 BFGS: 1098 16:09:39 -1281.770169 31.042914 BFGS: 1099 16:09:39 -1282.838850 30.075899 BFGS: 1100 16:09:39 -1283.266143 30.867943 BFGS: 1101 16:09:39 -1283.769709 28.978564 BFGS: 1102 16:09:40 -1284.089679 27.517270 BFGS: 1103 16:09:40 -1284.346547 27.364032 BFGS: 1104 16:09:40 -1284.560807 26.646200 BFGS: 1105 16:09:41 -1284.767035 26.392452 BFGS: 1106 16:09:41 -1284.951721 26.324091 BFGS: 1107 16:09:41 -1285.099478 26.338241 BFGS: 1108 16:09:42 -1285.189888 26.583491 BFGS: 1109 16:09:42 -1285.265949 26.532976 BFGS: 1110 16:09:42 -1285.326329 26.817824 BFGS: 1111 16:09:42 -1285.375208 26.506526 BFGS: 1112 16:09:43 -1285.408386 26.379316 BFGS: 1113 16:09:43 -1285.428294 25.898447 BFGS: 1114 16:09:43 -1285.440846 25.645850 BFGS: 1115 16:09:44 -1285.449023 25.292017 BFGS: 1116 16:09:44 -1285.455074 25.047031 BFGS: 1117 16:09:44 -1285.458993 24.885111 BFGS: 1118 16:09:45 -1285.462246 24.780064 BFGS: 1119 16:09:45 -1285.464467 24.777373 BFGS: 1120 16:09:45 -1285.465849 24.813936 BFGS: 1121 16:09:45 -1285.466590 24.877635 BFGS: 1122 16:09:46 -1285.467016 24.920098 BFGS: 1123 16:09:46 -1285.467269 24.952991 BFGS: 1124 16:09:46 -1285.467488 24.967551 BFGS: 1125 16:09:47 -1285.467612 24.963112 BFGS: 1126 16:09:47 -1285.467686 24.945323 BFGS: 1127 16:09:47 -1285.467718 24.930820 BFGS: 1128 16:09:48 -1285.467733 24.916309 BFGS: 1129 16:09:48 -1285.467738 24.911113 BFGS: 1130 16:09:48 -1285.467745 24.900498 BFGS: 1131 16:09:48 -1285.467750 24.895839 BFGS: 1132 16:09:49 -1285.467776 24.881172 BFGS: 1133 16:09:49 -1285.467830 24.862618 BFGS: 1134 16:09:49 -1285.467981 24.830751 BFGS: 1135 16:09:50 -1285.468361 24.782494 BFGS: 1136 16:09:50 -1285.469361 24.705819 BFGS: 1137 16:09:50 -1285.471957 24.588063 BFGS: 1138 16:09:51 -1285.478734 24.401043 BFGS: 1139 16:09:51 -1285.496088 24.106160 BFGS: 1140 16:09:51 -1285.542577 23.614460 BFGS: 1141 16:09:51 -1285.659000 22.871795 BFGS: 1142 16:09:52 -1285.973477 21.515234 BFGS: 1143 16:09:52 -1286.636572 20.396619 BFGS: 1144 16:09:52 -1287.528685 20.128481 BFGS: 1145 16:09:53 -1288.628985 19.660091 BFGS: 1146 16:09:53 -1289.888143 19.048781 BFGS: 1147 16:09:53 -1291.266083 18.292961 BFGS: 1148 16:09:54 -1292.725264 17.415054 BFGS: 1149 16:09:54 -1294.248468 16.423961 BFGS: 1150 16:09:54 -1295.794849 15.331759 BFGS: 1151 16:09:54 -1297.343589 14.150412 BFGS: 1152 16:09:55 -1298.859420 12.897192 BFGS: 1153 16:09:55 -1300.306613 11.606023 BFGS: 1154 16:09:55 -1301.652591 10.314185 BFGS: 1155 16:09:56 -1302.858860 9.178665 BFGS: 1156 16:09:56 -1303.861180 8.832933 BFGS: 1157 16:09:56 -1304.543361 8.415461 BFGS: 1158 16:09:57 -1304.677113 8.272101 BFGS: 1159 16:09:57 -1304.764841 8.141863 BFGS: 1160 16:09:57 -1304.814456 8.247574 BFGS: 1161 16:09:57 -1304.841617 8.324595 BFGS: 1162 16:09:58 -1304.856942 8.513291 BFGS: 1163 16:09:58 -1304.865255 8.595276 BFGS: 1164 16:09:58 -1304.869728 8.628101 BFGS: 1165 16:09:59 -1304.871745 8.638833 BFGS: 1166 16:09:59 -1304.872958 8.629335 BFGS: 1167 16:09:59 -1304.873434 8.625955 BFGS: 1168 16:10:00 -1304.873894 8.611404 BFGS: 1169 16:10:00 -1304.874016 8.609986 BFGS: 1170 16:10:00 -1304.874091 8.606340 BFGS: 1171 16:10:00 -1304.874112 8.607655 BFGS: 1172 16:10:01 -1304.874123 8.609489 BFGS: 1173 16:10:01 -1304.874126 8.609539 BFGS: 1174 16:10:01 -1304.874132 8.610205 BFGS: 1175 16:10:02 -1304.874143 8.610184 BFGS: 1176 16:10:02 -1304.874170 8.610398 BFGS: 1177 16:10:02 -1304.874237 8.609884 BFGS: 1178 16:10:03 -1304.874409 8.609069 BFGS: 1179 16:10:03 -1304.874839 8.606505 BFGS: 1180 16:10:03 -1304.875848 8.601818 BFGS: 1181 16:10:03 -1304.878782 8.595000 BFGS: 1182 16:10:04 -1304.885727 8.581175 BFGS: 1183 16:10:04 -1304.904881 8.554178 BFGS: 1184 16:10:04 -1304.953051 8.508658 BFGS: 1185 16:10:05 -1305.077344 8.412480 BFGS: 1186 16:10:05 -1305.397691 9.822603 BFGS: 1187 16:10:05 -1306.195495 11.998778 BFGS: 1188 16:10:06 -1307.742144 14.124871 BFGS: 1189 16:10:06 -1309.557783 15.168378 BFGS: 1190 16:10:06 -1311.705627 15.477255 BFGS: 1191 16:10:06 -1314.051294 14.991213 BFGS: 1192 16:10:07 -1316.517548 13.547095 BFGS: 1193 16:10:07 -1318.758711 10.840654 BFGS: 1194 16:10:07 -1320.297262 6.534150 BFGS: 1195 16:10:08 -1320.572708 5.469460 BFGS: 1196 16:10:08 -1320.590329 5.345239 BFGS: 1197 16:10:08 -1320.595331 5.275973 BFGS: 1198 16:10:09 -1320.597176 5.274628 BFGS: 1199 16:10:09 -1320.598235 5.294694 BFGS: 1200 16:10:09 -1320.599076 5.358160 BFGS: 1201 16:10:09 -1320.599182 5.327055 BFGS: 1202 16:10:10 -1320.599278 5.335385 BFGS: 1203 16:10:10 -1320.599577 5.335311 BFGS: 1204 16:10:10 -1320.600092 5.344917 BFGS: 1205 16:10:11 -1320.601666 5.350712 BFGS: 1206 16:10:11 -1320.605519 5.511210 BFGS: 1207 16:10:11 -1320.615754 5.811109 BFGS: 1208 16:10:12 -1320.641851 6.259254 BFGS: 1209 16:10:12 -1320.707562 6.874699 BFGS: 1210 16:10:12 -1320.861814 7.502305 BFGS: 1211 16:10:12 -1321.170063 7.537655 BFGS: 1212 16:10:13 -1321.609208 5.946703 BFGS: 1213 16:10:13 -1321.940197 3.097443 BFGS: 1214 16:10:13 -1322.030292 0.752807 BFGS: 1215 16:10:14 -1322.038033 0.428318 BFGS: 1216 16:10:14 -1322.038344 0.464049 BFGS: 1217 16:10:14 -1322.038372 0.473948 BFGS: 1218 16:10:15 -1322.038387 0.478214 BFGS: 1219 16:10:15 -1322.038394 0.482724 BFGS: 1220 16:10:15 -1322.038397 0.485250 BFGS: 1221 16:10:16 -1322.038399 0.486657 BFGS: 1222 16:10:16 -1322.038399 0.487744 BFGS: 1223 16:10:16 -1322.038399 0.487820 BFGS: 1224 16:10:16 -1322.038399 0.487665 BFGS: 1225 16:10:17 -1322.038400 0.487590 BFGS: 1226 16:10:17 -1322.038400 0.487342 BFGS: 1227 16:10:17 -1322.038401 0.486985 BFGS: 1228 16:10:18 -1322.038404 0.486324 BFGS: 1229 16:10:18 -1322.038411 0.485186 BFGS: 1230 16:10:18 -1322.038429 0.483129 BFGS: 1231 16:10:19 -1322.038476 0.479309 BFGS: 1232 16:10:19 -1322.038600 0.471923 BFGS: 1233 16:10:19 -1322.038919 0.457000 BFGS: 1234 16:10:20 -1322.039722 0.455386 BFGS: 1235 16:10:20 -1322.041624 0.544344 BFGS: 1236 16:10:20 -1322.045505 0.629940 BFGS: 1237 16:10:20 -1322.051151 0.574938 BFGS: 1238 16:10:21 -1322.055580 0.325088 BFGS: 1239 16:10:21 -1322.056953 0.077048 BFGS: 1240 16:10:21 -1322.057101 0.009812 BFGS: 1241 16:10:22 -1322.057106 0.002481 BFGS: 1242 16:10:22 -1322.057106 0.000330 BFGS: 1243 16:10:22 -1322.057106 0.000122 BFGS: 1244 16:10:23 -1322.057106 0.000025 BFGS: 1245 16:10:23 -1322.057106 0.000005 BFGS: 1246 16:10:23 -1322.057106 0.000002 BFGS: 1247 16:10:24 -1322.057106 0.000001 BFGS: 1248 16:10:24 -1322.057106 0.000000 BFGS: 1249 16:10:24 -1322.057106 0.000000 BFGS: 1250 16:10:24 -1322.057106 0.000000 BFGS: 1251 16:10:25 -1322.057106 0.000000 BFGS: 1252 16:10:25 -1322.057106 0.000000 BFGS: 1253 16:10:25 -1322.057106 0.000000 BFGS: 1254 16:10:26 -1322.057106 0.000000 Minimization converged after 1254 steps. Maximum force component: 1.287839617168966e-08 eV/Angstrom Maximum stress component: 1.3568994469949163e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[3.97682383e-01 9.77287022e-01 7.50000000e-01] [1.02317617e-01 2.27129783e-02 2.50000000e-01] [6.02317617e-01 4.77287022e-01 7.50000000e-01] [8.97682383e-01 5.22712978e-01 2.50000000e-01] [2.50000000e-01 1.77879933e-12 5.00000000e-01] [2.50000000e-01 1.00000000e+00 1.30939704e-12] [7.50000000e-01 5.00000000e-01 1.00000000e+00] [7.50000000e-01 5.00000000e-01 5.00000000e-01] [7.50000000e-01 4.01275545e-01 7.50000000e-01] [7.50000000e-01 5.98724455e-01 2.50000000e-01] [2.50000000e-01 9.01275545e-01 7.50000000e-01] [2.50000000e-01 9.87244553e-02 2.50000000e-01] [6.02317617e-01 5.22712978e-01 2.50000000e-01] [8.97682383e-01 4.77287022e-01 7.50000000e-01] [3.97682383e-01 2.27129783e-02 2.50000000e-01] [1.02317617e-01 9.77287022e-01 7.50000000e-01] [9.51104015e-01 1.00000000e+00 5.00000000e-01] [5.48895985e-01 4.88498131e-15 1.26343380e-12] [4.88959854e-02 5.00000000e-01 1.00000000e+00] [4.51104015e-01 5.00000000e-01 5.00000000e-01] [5.48895985e-01 1.18988274e-12 5.00000000e-01] [9.51104015e-01 1.00000000e+00 1.00000000e+00] [4.51104015e-01 5.00000000e-01 4.57383905e-13] [4.88959854e-02 5.00000000e-01 5.00000000e-01] [6.98187750e-02 1.56319293e-01 7.50000000e-01] [4.30181225e-01 8.43680707e-01 2.50000000e-01] [9.30181225e-01 6.56319293e-01 7.50000000e-01] [5.69818775e-01 3.43680707e-01 2.50000000e-01] [5.69818775e-01 6.56319293e-01 7.50000000e-01] [9.30181225e-01 3.43680707e-01 2.50000000e-01] [4.30181225e-01 1.56319293e-01 7.50000000e-01] [6.98187750e-02 8.43680707e-01 2.50000000e-01] [7.50000000e-01 8.86726290e-01 7.50000000e-01] [7.50000000e-01 1.13273710e-01 2.50000000e-01] [2.50000000e-01 3.86726290e-01 7.50000000e-01] [2.50000000e-01 6.13273710e-01 2.50000000e-01]] cellpar = Cell([3.402473984466001, 5.101804178883532, 1.254851771600386]) forces = [[ 1.42671118e-09 5.72514844e-09 -4.82334107e-09] [-1.42671118e-09 -5.72514844e-09 -4.82334107e-09] [-1.42671118e-09 5.72514844e-09 4.82334107e-09] [ 1.42671118e-09 -5.72514844e-09 4.82334107e-09] [ 9.19133394e-09 -3.02864296e-09 4.05224429e-09] [-9.19133394e-09 3.02864296e-09 4.05224429e-09] [-9.19133394e-09 -3.02864296e-09 -4.05224429e-09] [ 9.19133394e-09 3.02864296e-09 -4.05224429e-09] [-4.70305479e-09 2.38585802e-09 -8.75778238e-10] [ 4.70305479e-09 -2.38585802e-09 -8.75778238e-10] [ 4.70305479e-09 2.38585802e-09 8.75778238e-10] [-4.70305479e-09 -2.38585802e-09 8.75778238e-10] [-1.15833153e-08 7.27524906e-09 1.63020231e-09] [ 1.15833153e-08 -7.27524906e-09 1.63020231e-09] [ 1.15833153e-08 7.27524906e-09 -1.63020231e-09] [-1.15833153e-08 -7.27524906e-09 -1.63020231e-09] [ 9.11973111e-10 1.01897485e-09 -1.80677553e-09] [-9.11973111e-10 -1.01897485e-09 -1.80677553e-09] [-9.11973111e-10 1.01897485e-09 1.80677553e-09] [ 9.11973111e-10 -1.01897485e-09 1.80677553e-09] [-2.00665320e-09 -8.24507265e-09 -2.97814478e-09] [ 2.00665320e-09 8.24507265e-09 -2.97814478e-09] [ 2.00665320e-09 -8.24507265e-09 2.97814478e-09] [-2.00665320e-09 8.24507265e-09 2.97814478e-09] [ 1.54782050e-09 -8.83095543e-09 1.46359555e-09] [-1.54782050e-09 8.83095543e-09 1.46359555e-09] [-1.54782050e-09 -8.83095543e-09 -1.46359555e-09] [ 1.54782050e-09 8.83095543e-09 -1.46359555e-09] [ 8.13426018e-09 -8.15647602e-09 -1.28783962e-08] [-8.13426018e-09 8.15647602e-09 -1.28783962e-08] [-8.13426018e-09 -8.15647602e-09 1.28783962e-08] [ 8.13426018e-09 8.15647602e-09 1.28783962e-08] [ 1.98756439e-09 -6.26281860e-09 7.98842060e-10] [-1.98756439e-09 6.26281860e-09 7.98842060e-10] [-1.98756439e-09 -6.26281860e-09 -7.98842060e-10] [ 1.98756439e-09 6.26281860e-09 -7.98842060e-10]] stress = [ 2.14091593e-10 6.21568682e-10 -1.35689945e-09 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -36.72380849783353 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_oP36_19_6a_3a, while relaxed is A2B_oP36_62_4cd_3c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_oP36_19_6a_3a, while relaxed is A2B_oC36_63_aceg_cg. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group.