element(s): ['B', 'H', 'O'] AFLOW prototype label: ABC2_cP96_218_i_i_2i Parameter names: ['a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.9668', '0.78309535', '0.9183749', '0.30745395', '0.069549268', '0.88977017', '0.3334457', '0.91925349', '0.8319786', '0.29979828', '0.67817679', '0.85471131', '0.42651928'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'H', 'O', 'O'] representative atom coordinates = [[0.78309535 0.9183749 0.30745395] [0.06954927 0.88977017 0.3334457 ] [0.91925349 0.8319786 0.29979828] [0.67817679 0.85471131 0.42651928]] spacegroup = 218 cell = [[8.9668, 0, 0], [0, 8.9668, 0], [0, 0, 8.9668]] ========================================= Step Time Energy fmax BFGS: 0 20:15:27 -227.372999 17.345588 BFGS: 1 20:15:27 -257.515187 14.264043 BFGS: 2 20:15:28 -264.101189 14.057618 BFGS: 3 20:15:29 -268.007285 13.846197 BFGS: 4 20:15:29 -271.326893 13.669645 BFGS: 5 20:15:31 -274.227571 13.510069 BFGS: 6 20:15:32 -276.931235 13.363499 BFGS: 7 20:15:34 -279.506712 13.226395 BFGS: 8 20:15:35 -281.981902 13.095662 BFGS: 9 20:15:35 -284.378526 12.973047 BFGS: 10 20:15:36 -286.708256 12.854304 BFGS: 11 20:15:38 -288.980946 12.742387 BFGS: 12 20:15:38 -291.201645 12.633163 BFGS: 13 20:15:39 -293.376046 12.529860 BFGS: 14 20:15:40 -295.506765 12.428662 BFGS: 15 20:15:40 -297.597839 12.332635 BFGS: 16 20:15:41 -299.650991 12.238433 BFGS: 17 20:15:42 -301.669450 12.148742 BFGS: 18 20:15:42 -303.654620 12.060778 BFGS: 19 20:15:43 -305.609216 11.976765 BFGS: 20 20:15:44 -307.534505 11.894499 BFGS: 21 20:15:46 -309.432802 11.815755 BFGS: 22 20:15:46 -311.305306 11.738860 BFGS: 23 20:15:46 -313.154043 11.665193 BFGS: 24 20:15:47 -314.980227 11.593525 BFGS: 25 20:15:47 -316.785732 11.524901 BFGS: 26 20:15:47 -318.571881 11.458441 BFGS: 27 20:15:47 -320.340527 11.394906 BFGS: 28 20:15:48 -322.093183 11.333665 BFGS: 29 20:15:48 -323.831786 11.275228 BFGS: 30 20:15:49 -325.558075 11.219118 BFGS: 31 20:15:49 -327.274100 11.165609 BFGS: 32 20:15:49 -328.981778 11.114300 BFGS: 33 20:15:50 -330.683189 11.065252 BFGS: 34 20:15:51 -332.380254 11.018092 BFGS: 35 20:15:51 -334.074861 10.972698 BFGS: 36 20:15:52 -335.768592 10.928671 BFGS: 37 20:15:52 -337.462530 10.885518 BFGS: 38 20:15:53 -339.158593 10.844069 BFGS: 39 20:15:54 -340.859340 10.804763 BFGS: 40 20:15:55 -342.568372 10.768428 BFGS: 41 20:15:55 -344.290396 10.735641 BFGS: 42 20:15:56 -346.031866 10.707472 BFGS: 43 20:15:56 -347.801367 10.684812 BFGS: 44 20:15:56 -349.616973 10.668075 BFGS: 45 20:15:57 -351.483141 10.660003 BFGS: 46 20:15:57 -353.421810 10.662913 BFGS: 47 20:15:57 -355.457878 10.676158 BFGS: 48 20:15:57 -357.615029 10.702062 BFGS: 49 20:15:58 -359.913333 10.740598 BFGS: 50 20:15:58 -362.378676 10.792745 BFGS: 51 20:15:58 -365.020613 10.862921 BFGS: 52 20:15:59 -367.873147 10.968182 BFGS: 53 20:15:59 -370.969495 11.159576 BFGS: 54 20:15:59 -374.378677 11.559652 BFGS: 55 20:15:59 -377.909068 12.178433 BFGS: 56 20:15:59 -381.427741 12.656241 BFGS: 57 20:15:59 -387.180731 12.191211 BFGS: 58 20:15:59 -391.007807 10.614622 BFGS: 59 20:16:00 -393.753896 10.170362 BFGS: 60 20:16:00 -396.417144 9.895343 BFGS: 61 20:16:00 -399.061144 9.676009 BFGS: 62 20:16:00 -401.699091 9.484977 BFGS: 63 20:16:01 -404.338478 9.305041 BFGS: 64 20:16:01 -406.976885 9.137034 BFGS: 65 20:16:01 -409.607428 8.972911 BFGS: 66 20:16:01 -412.212190 8.817915 BFGS: 67 20:16:02 -414.778621 8.667363 BFGS: 68 20:16:02 -417.296694 8.524942 BFGS: 69 20:16:02 -419.752248 8.387450 BFGS: 70 20:16:02 -422.163078 8.254919 BFGS: 71 20:16:02 -424.470818 8.131714 BFGS: 72 20:16:03 -426.702223 8.013989 BFGS: 73 20:16:03 -428.924695 7.887736 BFGS: 74 20:16:04 -431.001923 7.771986 BFGS: 75 20:16:04 -433.013597 7.675132 BFGS: 76 20:16:04 -434.951533 7.573579 BFGS: 77 20:16:05 -436.845206 7.476905 BFGS: 78 20:16:05 -438.666375 7.383369 BFGS: 79 20:16:05 -440.470406 7.283889 BFGS: 80 20:16:06 -442.189954 7.190362 BFGS: 81 20:16:06 -443.867806 7.109028 BFGS: 82 20:16:06 -445.507865 7.023707 BFGS: 83 20:16:06 -447.127853 6.935512 BFGS: 84 20:16:06 -448.696641 6.849303 BFGS: 85 20:16:06 -450.235488 6.769677 BFGS: 86 20:16:06 -451.719156 6.617711 BFGS: 87 20:16:07 -453.160498 6.531368 BFGS: 88 20:16:07 -454.563679 6.454181 BFGS: 89 20:16:07 -455.939402 6.375057 BFGS: 90 20:16:07 -457.294675 6.300224 BFGS: 91 20:16:07 -458.631473 6.220445 BFGS: 92 20:16:07 -459.929089 6.039839 BFGS: 93 20:16:07 -461.230508 5.913574 BFGS: 94 20:16:07 -462.504814 5.839192 BFGS: 95 20:16:07 -463.761219 5.772570 BFGS: 96 20:16:07 -465.016556 5.708271 BFGS: 97 20:16:08 -466.248012 5.647080 BFGS: 98 20:16:08 -467.470466 5.585962 BFGS: 99 20:16:08 -468.685099 5.525005 BFGS: 100 20:16:08 -469.892870 5.463971 BFGS: 101 20:16:09 -471.094439 5.402627 BFGS: 102 20:16:09 -472.290206 5.340761 BFGS: 103 20:16:09 -473.480274 5.278092 BFGS: 104 20:16:09 -474.664380 5.214357 BFGS: 105 20:16:09 -475.841856 5.149219 BFGS: 106 20:16:09 -477.009089 5.079997 BFGS: 107 20:16:10 -478.167841 5.011979 BFGS: 108 20:16:10 -479.312806 4.942885 BFGS: 109 20:16:10 -480.438221 4.866758 BFGS: 110 20:16:10 -481.542084 4.790201 BFGS: 111 20:16:10 -482.625664 4.713280 BFGS: 112 20:16:10 -483.732725 4.624739 BFGS: 113 20:16:10 -484.776090 4.553889 BFGS: 114 20:16:10 -485.789145 4.475455 BFGS: 115 20:16:10 -486.827169 4.387879 BFGS: 116 20:16:11 -487.794547 4.325961 BFGS: 117 20:16:11 -488.732040 4.254044 BFGS: 118 20:16:11 -489.644214 4.186063 BFGS: 119 20:16:11 -490.533228 4.122674 BFGS: 120 20:16:11 -491.402151 4.065556 BFGS: 121 20:16:11 -492.230667 4.009830 BFGS: 122 20:16:12 -493.068827 3.978231 BFGS: 123 20:16:12 -493.908546 3.956884 BFGS: 124 20:16:12 -494.763907 3.959022 BFGS: 125 20:16:12 -495.707146 3.991035 BFGS: 126 20:16:13 -496.789135 4.069433 BFGS: 127 20:16:13 -498.073146 4.168150 BFGS: 128 20:16:13 -499.297962 3.914133 BFGS: 129 20:16:13 -500.177056 3.522176 BFGS: 130 20:16:14 -500.916823 3.235686 BFGS: 131 20:16:14 -501.579796 3.032364 BFGS: 132 20:16:14 -502.197765 2.888405 BFGS: 133 20:16:14 -502.759970 2.747636 BFGS: 134 20:16:14 -503.284773 2.627884 BFGS: 135 20:16:14 -503.777752 2.518680 BFGS: 136 20:16:14 -504.247492 2.421123 BFGS: 137 20:16:14 -504.697708 2.331450 BFGS: 138 20:16:14 -505.132603 2.249868 BFGS: 139 20:16:14 -505.553625 2.157171 BFGS: 140 20:16:15 -505.959787 2.104464 BFGS: 141 20:16:15 -506.356353 2.046056 BFGS: 142 20:16:15 -506.739731 1.990285 BFGS: 143 20:16:15 -507.110193 1.924147 BFGS: 144 20:16:15 -507.468049 1.896375 BFGS: 145 20:16:15 -507.808311 1.839917 BFGS: 146 20:16:15 -508.130785 1.800496 BFGS: 147 20:16:15 -508.436495 1.777717 BFGS: 148 20:16:15 -508.725618 1.731677 BFGS: 149 20:16:15 -508.998587 1.697733 BFGS: 150 20:16:15 -509.256768 1.664763 BFGS: 151 20:16:16 -509.501318 1.632161 BFGS: 152 20:16:16 -509.733690 1.599803 BFGS: 153 20:16:16 -509.955315 1.567631 BFGS: 154 20:16:16 -510.171184 1.534176 BFGS: 155 20:16:16 -510.384680 1.504022 BFGS: 156 20:16:17 -510.583187 1.470962 BFGS: 157 20:16:17 -510.817980 1.444472 BFGS: 158 20:16:17 -511.005186 1.411689 BFGS: 159 20:16:17 -511.183751 1.419134 BFGS: 160 20:16:18 -511.356875 1.453878 BFGS: 161 20:16:18 -511.498967 1.478509 BFGS: 162 20:16:18 -511.690712 1.491961 BFGS: 163 20:16:18 -511.806709 1.512155 BFGS: 164 20:16:18 -512.030379 1.515123 BFGS: 165 20:16:19 -512.222930 1.525586 BFGS: 166 20:16:19 -512.388446 1.534726 BFGS: 167 20:16:19 -512.553126 1.543254 BFGS: 168 20:16:19 -512.717205 1.551079 BFGS: 169 20:16:19 -512.880761 1.557416 BFGS: 170 20:16:20 -513.036755 1.563152 BFGS: 171 20:16:20 -513.197935 1.535013 BFGS: 172 20:16:20 -513.388704 1.522920 BFGS: 173 20:16:20 -513.543092 1.630853 BFGS: 174 20:16:20 -513.701705 1.571924 BFGS: 175 20:16:21 -513.860245 1.522142 BFGS: 176 20:16:21 -514.032319 1.512389 BFGS: 177 20:16:21 -514.192244 1.513801 BFGS: 178 20:16:21 -514.356565 1.514853 BFGS: 179 20:16:21 -514.517826 1.515081 BFGS: 180 20:16:22 -514.708701 1.514451 BFGS: 181 20:16:22 -514.865263 1.512021 BFGS: 182 20:16:22 -515.021965 1.508225 BFGS: 183 20:16:22 -515.184244 1.502332 BFGS: 184 20:16:22 -515.346022 1.497328 BFGS: 185 20:16:22 -515.507405 1.492260 BFGS: 186 20:16:22 -515.668405 1.486639 BFGS: 187 20:16:22 -515.828990 1.480169 BFGS: 188 20:16:22 -515.996640 1.472624 BFGS: 189 20:16:23 -516.156278 1.463389 BFGS: 190 20:16:23 -516.322719 1.452561 BFGS: 191 20:16:23 -516.480958 1.438911 BFGS: 192 20:16:23 -516.627766 1.424227 BFGS: 193 20:16:23 -516.784234 1.405204 BFGS: 194 20:16:23 -516.939463 1.384412 BFGS: 195 20:16:23 -517.093434 1.360992 BFGS: 196 20:16:23 -517.246070 1.334450 BFGS: 197 20:16:23 -517.397259 1.304494 BFGS: 198 20:16:24 -517.546867 1.270968 BFGS: 199 20:16:24 -517.694730 1.233814 BFGS: 200 20:16:24 -517.840628 1.193024 BFGS: 201 20:16:24 -517.984128 1.148532 BFGS: 202 20:16:24 -518.107571 1.103171 BFGS: 203 20:16:24 -518.244695 1.022702 BFGS: 204 20:16:25 -518.388454 0.932297 BFGS: 205 20:16:25 -518.513576 0.889296 BFGS: 206 20:16:25 -518.632848 0.851978 BFGS: 207 20:16:25 -518.741787 0.747160 BFGS: 208 20:16:25 -518.841879 0.748556 BFGS: 209 20:16:25 -518.932830 0.769146 BFGS: 210 20:16:25 -519.015920 0.772729 BFGS: 211 20:16:25 -519.088939 0.746774 BFGS: 212 20:16:25 -519.151883 0.755749 BFGS: 213 20:16:25 -519.218914 0.733047 BFGS: 214 20:16:26 -519.262316 0.622846 BFGS: 215 20:16:26 -519.295186 0.624248 BFGS: 216 20:16:26 -519.302724 0.498353 BFGS: 217 20:16:26 -519.318422 0.492572 BFGS: 218 20:16:26 -519.372001 0.352517 BFGS: 219 20:16:26 -519.400619 0.440368 BFGS: 220 20:16:26 -519.409582 0.410666 BFGS: 221 20:16:27 -519.422025 0.385533 BFGS: 222 20:16:27 -519.429129 0.365095 BFGS: 223 20:16:27 -519.436694 0.396858 BFGS: 224 20:16:27 -519.457322 0.461874 BFGS: 225 20:16:27 -519.461295 0.452169 BFGS: 226 20:16:28 -519.467774 0.392330 BFGS: 227 20:16:28 -519.471127 0.227375 BFGS: 228 20:16:28 -519.474241 0.236808 BFGS: 229 20:16:28 -519.466678 0.281543 BFGS: 230 20:16:28 -519.467896 0.281725 BFGS: 231 20:16:28 -519.471645 0.297631 BFGS: 232 20:16:28 -519.472817 0.302109 BFGS: 233 20:16:28 -519.471070 0.383583 BFGS: 234 20:16:29 -519.473451 0.347826 BFGS: 235 20:16:29 -519.473187 0.301061 BFGS: 236 20:16:29 -519.475050 0.270388 BFGS: 237 20:16:29 -519.475077 0.296579 BFGS: 238 20:16:29 -519.475818 0.295293 BFGS: 239 20:16:29 -519.476417 0.308653 BFGS: 240 20:16:30 -519.476701 0.292319 BFGS: 241 20:16:30 -519.476497 0.296871 BFGS: 242 20:16:30 -519.476942 0.294996 BFGS: 243 20:16:30 -519.476966 0.302038 BFGS: 244 20:16:30 -519.477280 0.294215 BFGS: 245 20:16:30 -519.477464 0.293774 BFGS: 246 20:16:31 -519.469159 0.482778 BFGS: 247 20:16:31 -519.472655 0.386157 BFGS: 248 20:16:31 -519.459578 0.320270 BFGS: 249 20:16:31 -519.474913 0.301526 BFGS: 250 20:16:31 -519.455291 0.520310 BFGS: 251 20:16:31 -519.471414 0.394353 BFGS: 252 20:16:31 -519.449888 0.336921 BFGS: 253 20:16:31 -519.472746 0.307249 BFGS: 254 20:16:32 -519.441270 0.556094 BFGS: 255 20:16:32 -519.470029 0.401171 BFGS: 256 20:16:32 -519.440394 0.351504 BFGS: 257 20:16:32 -519.470483 0.312414 BFGS: 258 20:16:32 -519.428961 0.585014 BFGS: 259 20:16:33 -519.469141 0.404523 BFGS: 260 20:16:33 -519.432266 0.363026 BFGS: 261 20:16:33 -519.468327 0.316890 BFGS: 262 20:16:33 -519.418535 0.608035 BFGS: 263 20:16:33 -519.468638 0.406066 BFGS: 264 20:16:33 -519.425612 0.371926 BFGS: 265 20:16:34 -519.466399 0.320632 BFGS: 266 20:16:34 -519.409761 0.626461 BFGS: 267 20:16:34 -519.468382 0.406778 BFGS: 268 20:16:34 -519.420262 0.378793 BFGS: 269 20:16:34 -519.464725 0.323719 BFGS: 270 20:16:34 -519.402329 0.641397 BFGS: 271 20:16:35 -519.468278 0.406837 BFGS: 272 20:16:35 -519.415976 0.384132 BFGS: 273 20:16:35 -519.463283 0.326268 BFGS: 274 20:16:35 -519.395950 0.653714 BFGS: 275 20:16:35 -519.468270 0.406522 BFGS: 276 20:16:35 -519.412523 0.388340 BFGS: 277 20:16:36 -519.462038 0.328392 BFGS: 278 20:16:36 -519.390381 0.664080 BFGS: 279 20:16:36 -519.468320 0.405992 BFGS: 280 20:16:36 -519.409709 0.391715 BFGS: 281 20:16:36 -519.460953 0.330185 BFGS: 282 20:16:36 -519.385429 0.673004 BFGS: 283 20:16:37 -519.468405 0.405343 BFGS: 284 20:16:37 -519.407380 0.394476 BFGS: 285 20:16:37 -519.459994 0.331723 BFGS: 286 20:16:37 -519.380942 0.680867 BFGS: 287 20:16:37 -519.468510 0.404637 BFGS: 288 20:16:37 -519.405415 0.396786 BFGS: 289 20:16:37 -519.459134 0.333065 BFGS: 290 20:16:37 -519.376803 0.687954 BFGS: 291 20:16:37 -519.468624 0.403917 BFGS: 292 20:16:37 -519.403725 0.398761 BFGS: 293 20:16:38 -519.458354 0.334253 BFGS: 294 20:16:38 -519.372924 0.694475 BFGS: 295 20:16:38 -519.468739 0.403209 BFGS: 296 20:16:38 -519.402241 0.400486 BFGS: 297 20:16:38 -519.457637 0.335321 BFGS: 298 20:16:38 -519.369235 0.700585 BFGS: 299 20:16:38 -519.468851 0.402533 BFGS: 300 20:16:38 -519.400913 0.402024 BFGS: 301 20:16:38 -519.456971 0.336294 BFGS: 302 20:16:39 -519.365685 0.706399 BFGS: 303 20:16:39 -519.468957 0.401900 BFGS: 304 20:16:39 -519.399704 0.403419 BFGS: 305 20:16:39 -519.456346 0.337190 BFGS: 306 20:16:39 -519.362237 0.711997 BFGS: 307 20:16:39 -519.469054 0.401320 BFGS: 308 20:16:40 -519.398586 0.404703 BFGS: 309 20:16:40 -519.455755 0.338022 BFGS: 310 20:16:40 -519.358861 0.717440 BFGS: 311 20:16:40 -519.469141 0.400796 BFGS: 312 20:16:40 -519.397538 0.405900 BFGS: 313 20:16:40 -519.455193 0.338803 BFGS: 314 20:16:41 -519.355537 0.722769 BFGS: 315 20:16:41 -519.469217 0.400330 BFGS: 316 20:16:41 -519.396548 0.407026 BFGS: 317 20:16:41 -519.454656 0.339538 BFGS: 318 20:16:41 -519.352249 0.728013 BFGS: 319 20:16:41 -519.469282 0.399923 BFGS: 320 20:16:41 -519.395602 0.408095 BFGS: 321 20:16:41 -519.454140 0.340236 BFGS: 322 20:16:41 -519.348987 0.733194 BFGS: 323 20:16:41 -519.469336 0.399575 BFGS: 324 20:16:41 -519.394694 0.409114 BFGS: 325 20:16:41 -519.453644 0.340900 BFGS: 326 20:16:42 -519.345742 0.738324 BFGS: 327 20:16:42 -519.469379 0.399283 BFGS: 328 20:16:42 -519.393818 0.410090 BFGS: 329 20:16:42 -519.453164 0.341535 BFGS: 330 20:16:42 -519.342510 0.743413 BFGS: 331 20:16:42 -519.469412 0.399045 BFGS: 332 20:16:42 -519.392970 0.411029 BFGS: 333 20:16:42 -519.452700 0.342143 BFGS: 334 20:16:42 -519.339286 0.748466 BFGS: 335 20:16:42 -519.469435 0.398859 BFGS: 336 20:16:42 -519.392145 0.411935 BFGS: 337 20:16:42 -519.452251 0.342726 BFGS: 338 20:16:42 -519.336070 0.753487 BFGS: 339 20:16:43 -519.469449 0.398721 BFGS: 340 20:16:43 -519.391343 0.412809 BFGS: 341 20:16:43 -519.451816 0.343287 BFGS: 342 20:16:43 -519.332859 0.758478 BFGS: 343 20:16:43 -519.469455 0.398630 BFGS: 344 20:16:43 -519.390562 0.413654 BFGS: 345 20:16:43 -519.451393 0.343827 BFGS: 346 20:16:43 -519.329654 0.763439 BFGS: 347 20:16:43 -519.469452 0.398581 BFGS: 348 20:16:43 -519.389799 0.414473 BFGS: 349 20:16:43 -519.450983 0.344347 BFGS: 350 20:16:43 -519.326454 0.768369 BFGS: 351 20:16:43 -519.469442 0.398572 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-519.267644 0.859161 BFGS: 7475 20:29:52 -519.470608 0.393271 BFGS: 7476 20:29:52 -519.376875 0.429296 BFGS: 7477 20:29:52 -519.440022 0.355050 BFGS: 7478 20:29:53 -519.267646 0.859159 BFGS: 7479 20:29:53 -519.470608 0.393270 BFGS: 7480 20:29:53 -519.376875 0.429296 BFGS: 7481 20:29:53 -519.440022 0.355050 BFGS: 7482 20:29:53 -519.267647 0.859156 BFGS: 7483 20:29:53 -519.470608 0.393270 BFGS: 7484 20:29:53 -519.376876 0.429296 BFGS: 7485 20:29:53 -519.440022 0.355050 BFGS: 7486 20:29:53 -519.267649 0.859154 BFGS: 7487 20:29:54 -519.470609 0.393270 BFGS: 7488 20:29:54 -519.376876 0.429296 BFGS: 7489 20:29:54 -519.440022 0.355050 BFGS: 7490 20:29:54 -519.267650 0.859152 BFGS: 7491 20:29:54 -519.470609 0.393269 BFGS: 7492 20:29:54 -519.376876 0.429295 BFGS: 7493 20:29:54 -519.440023 0.355050 BFGS: 7494 20:29:54 -519.267651 0.859149 BFGS: 7495 20:29:54 -519.470609 0.393269 BFGS: 7496 20:29:54 -519.376876 0.429295 BFGS: 7497 20:29:55 -519.440023 0.355050 BFGS: 7498 20:29:55 -519.267653 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-519.376914 0.429267 BFGS: 8497 20:31:26 -519.440032 0.355031 BFGS: 8498 20:31:27 -519.267978 0.858635 BFGS: 8499 20:31:27 -519.470626 0.393178 BFGS: 8500 20:31:27 -519.376914 0.429266 BFGS: 8501 20:31:27 -519.440032 0.355031 BFGS: 8502 20:31:27 -519.267979 0.858634 BFGS: 8503 20:31:27 -519.470626 0.393178 BFGS: 8504 20:31:27 -519.376914 0.429266 BFGS: 8505 20:31:27 -519.440032 0.355030 BFGS: 8506 20:31:27 -519.267981 0.858632 BFGS: 8507 20:31:27 -519.470626 0.393178 BFGS: 8508 20:31:28 -519.376914 0.429266 BFGS: 8509 20:31:28 -519.440032 0.355030 BFGS: 8510 20:31:28 -519.267982 0.858630 BFGS: 8511 20:31:28 -519.470626 0.393177 BFGS: 8512 20:31:28 -519.376914 0.429266 BFGS: 8513 20:31:28 -519.440032 0.355030 BFGS: 8514 20:31:28 -519.267983 0.858628 BFGS: 8515 20:31:28 -519.470626 0.393177 BFGS: 8516 20:31:28 -519.376914 0.429266 BFGS: 8517 20:31:28 -519.440033 0.355030 BFGS: 8518 20:31:29 -519.267984 0.858626 BFGS: 8519 20:31:29 -519.470626 0.393177 BFGS: 8520 20:31:29 -519.376914 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-519.440033 0.355029 BFGS: 8570 20:31:34 -519.267999 0.858603 BFGS: 8571 20:31:34 -519.470627 0.393173 BFGS: 8572 20:31:34 -519.376916 0.429265 BFGS: 8573 20:31:34 -519.440033 0.355029 BFGS: 8574 20:31:34 -519.268000 0.858602 BFGS: 8575 20:31:34 -519.470627 0.393172 BFGS: 8576 20:31:34 -519.376916 0.429265 BFGS: 8577 20:31:34 -519.440033 0.355029 BFGS: 8578 20:31:34 -519.268001 0.858600 BFGS: 8579 20:31:34 -519.470627 0.393172 BFGS: 8580 20:31:35 -519.376916 0.429264 BFGS: 8581 20:31:35 -519.440033 0.355029 BFGS: 8582 20:31:35 -519.268002 0.858598 BFGS: 8583 20:31:35 -519.470627 0.393172 BFGS: 8584 20:31:35 -519.376916 0.429264 BFGS: 8585 20:31:35 -519.440033 0.355029 BFGS: 8586 20:31:35 -519.268003 0.858596 BFGS: 8587 20:31:35 -519.470627 0.393171 BFGS: 8588 20:31:35 -519.376917 0.429264 BFGS: 8589 20:31:35 -519.440033 0.355029 BFGS: 8590 20:31:35 -519.268004 0.858595 BFGS: 8591 20:31:36 -519.470627 0.393171 BFGS: 8592 20:31:36 -519.376917 0.429264 BFGS: 8593 20:31:36 -519.440033 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-519.470629 0.393162 BFGS: 8716 20:31:48 -519.376921 0.429261 BFGS: 8717 20:31:49 -519.440034 0.355027 BFGS: 8718 20:31:49 -519.268039 0.858539 BFGS: 8719 20:31:49 -519.470629 0.393161 BFGS: 8720 20:31:49 -519.376921 0.429261 BFGS: 8721 20:31:49 -519.440034 0.355027 BFGS: 8722 20:31:49 -519.268040 0.858538 BFGS: 8723 20:31:49 -519.470629 0.393161 BFGS: 8724 20:31:49 -519.376921 0.429261 BFGS: 8725 20:31:49 -519.440034 0.355027 BFGS: 8726 20:31:49 -519.268041 0.858536 BFGS: 8727 20:31:50 -519.470629 0.393161 BFGS: 8728 20:31:50 -519.376921 0.429261 BFGS: 8729 20:31:50 -519.440034 0.355027 BFGS: 8730 20:31:50 -519.268042 0.858534 BFGS: 8731 20:31:50 -519.470629 0.393161 BFGS: 8732 20:31:50 -519.376921 0.429261 BFGS: 8733 20:31:50 -519.440034 0.355027 BFGS: 8734 20:31:50 -519.268043 0.858532 BFGS: 8735 20:31:50 -519.470629 0.393160 BFGS: 8736 20:31:50 -519.376921 0.429261 BFGS: 8737 20:31:51 -519.440034 0.355027 BFGS: 8738 20:31:51 -519.268045 0.858531 BFGS: 8739 20:31:51 -519.470629 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-519.376923 0.429260 BFGS: 8789 20:31:56 -519.440035 0.355026 BFGS: 8790 20:31:56 -519.268058 0.858509 BFGS: 8791 20:31:56 -519.470630 0.393156 BFGS: 8792 20:31:56 -519.376923 0.429259 BFGS: 8793 20:31:56 -519.440035 0.355026 BFGS: 8794 20:31:56 -519.268059 0.858507 BFGS: 8795 20:31:56 -519.470630 0.393156 BFGS: 8796 20:31:56 -519.376923 0.429259 BFGS: 8797 20:31:57 -519.440035 0.355026 BFGS: 8798 20:31:57 -519.268061 0.858506 BFGS: 8799 20:31:57 -519.470630 0.393156 BFGS: 8800 20:31:57 -519.376923 0.429259 BFGS: 8801 20:31:57 -519.440035 0.355026 BFGS: 8802 20:31:57 -519.268062 0.858504 BFGS: 8803 20:31:57 -519.470630 0.393155 BFGS: 8804 20:31:57 -519.376923 0.429259 BFGS: 8805 20:31:57 -519.440035 0.355026 BFGS: 8806 20:31:58 -519.268063 0.858502 BFGS: 8807 20:31:58 -519.470630 0.393155 BFGS: 8808 20:31:58 -519.376923 0.429259 BFGS: 8809 20:31:58 -519.440035 0.355025 BFGS: 8810 20:31:58 -519.268064 0.858501 BFGS: 8811 20:31:58 -519.470630 0.393155 BFGS: 8812 20:31:58 -519.376924 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-519.440035 0.355025 BFGS: 8862 20:32:03 -519.268077 0.858479 BFGS: 8863 20:32:03 -519.470631 0.393151 BFGS: 8864 20:32:03 -519.376925 0.429258 BFGS: 8865 20:32:03 -519.440035 0.355025 BFGS: 8866 20:32:03 -519.268078 0.858477 BFGS: 8867 20:32:04 -519.470631 0.393151 BFGS: 8868 20:32:04 -519.376925 0.429258 BFGS: 8869 20:32:04 -519.440035 0.355025 BFGS: 8870 20:32:04 -519.268079 0.858476 BFGS: 8871 20:32:04 -519.470631 0.393150 BFGS: 8872 20:32:04 -519.376925 0.429258 BFGS: 8873 20:32:04 -519.440035 0.355024 BFGS: 8874 20:32:04 -519.268080 0.858474 BFGS: 8875 20:32:04 -519.470631 0.393150 BFGS: 8876 20:32:05 -519.376925 0.429258 BFGS: 8877 20:32:05 -519.440035 0.355024 BFGS: 8878 20:32:05 -519.268081 0.858473 BFGS: 8879 20:32:05 -519.470631 0.393150 BFGS: 8880 20:32:05 -519.376926 0.429257 BFGS: 8881 20:32:05 -519.440035 0.355024 BFGS: 8882 20:32:05 -519.268082 0.858471 BFGS: 8883 20:32:05 -519.470631 0.393149 BFGS: 8884 20:32:05 -519.376926 0.429257 BFGS: 8885 20:32:06 -519.440036 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-519.268168 0.858336 BFGS: 9227 20:32:39 -519.470636 0.393126 BFGS: 9228 20:32:40 -519.376936 0.429250 BFGS: 9229 20:32:40 -519.440038 0.355019 BFGS: 9230 20:32:40 -519.268169 0.858334 BFGS: 9231 20:32:40 -519.470636 0.393125 BFGS: 9232 20:32:40 -519.376936 0.429250 BFGS: 9233 20:32:40 -519.440038 0.355019 BFGS: 9234 20:32:40 -519.268170 0.858333 BFGS: 9235 20:32:40 -519.470636 0.393125 BFGS: 9236 20:32:40 -519.376936 0.429250 BFGS: 9237 20:32:40 -519.440038 0.355019 BFGS: 9238 20:32:41 -519.268171 0.858331 BFGS: 9239 20:32:41 -519.470636 0.393125 BFGS: 9240 20:32:41 -519.376936 0.429250 BFGS: 9241 20:32:41 -519.440038 0.355019 BFGS: 9242 20:32:41 -519.268172 0.858330 BFGS: 9243 20:32:41 -519.470636 0.393125 BFGS: 9244 20:32:41 -519.376936 0.429250 BFGS: 9245 20:32:41 -519.440038 0.355019 BFGS: 9246 20:32:41 -519.268173 0.858328 BFGS: 9247 20:32:41 -519.470636 0.393124 BFGS: 9248 20:32:42 -519.376936 0.429250 BFGS: 9249 20:32:42 -519.440038 0.355019 BFGS: 9250 20:32:42 -519.268174 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-519.470637 0.393121 BFGS: 9300 20:32:47 -519.376938 0.429248 BFGS: 9301 20:32:47 -519.440039 0.355018 BFGS: 9302 20:32:47 -519.268186 0.858307 BFGS: 9303 20:32:47 -519.470637 0.393121 BFGS: 9304 20:32:47 -519.376938 0.429248 BFGS: 9305 20:32:47 -519.440039 0.355018 BFGS: 9306 20:32:47 -519.268187 0.858306 BFGS: 9307 20:32:48 -519.470637 0.393121 BFGS: 9308 20:32:48 -519.376938 0.429248 BFGS: 9309 20:32:48 -519.440039 0.355018 BFGS: 9310 20:32:48 -519.268188 0.858304 BFGS: 9311 20:32:48 -519.470637 0.393120 BFGS: 9312 20:32:48 -519.376938 0.429248 BFGS: 9313 20:32:49 -519.440039 0.355018 BFGS: 9314 20:32:49 -519.268189 0.858303 BFGS: 9315 20:32:49 -519.470637 0.393120 BFGS: 9316 20:32:49 -519.376938 0.429248 BFGS: 9317 20:32:49 -519.440039 0.355018 BFGS: 9318 20:32:49 -519.268190 0.858301 BFGS: 9319 20:32:49 -519.470637 0.393120 BFGS: 9320 20:32:49 -519.376938 0.429248 BFGS: 9321 20:32:50 -519.440039 0.355018 BFGS: 9322 20:32:50 -519.268191 0.858300 BFGS: 9323 20:32:50 -519.470637 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-519.376939 0.429247 BFGS: 9373 20:32:55 -519.440039 0.355017 BFGS: 9374 20:32:55 -519.268203 0.858281 BFGS: 9375 20:32:55 -519.470638 0.393116 BFGS: 9376 20:32:56 -519.376940 0.429247 BFGS: 9377 20:32:56 -519.440039 0.355017 BFGS: 9378 20:32:56 -519.268204 0.858279 BFGS: 9379 20:32:56 -519.470638 0.393116 BFGS: 9380 20:32:56 -519.376940 0.429247 BFGS: 9381 20:32:56 -519.440039 0.355017 BFGS: 9382 20:32:57 -519.268205 0.858278 BFGS: 9383 20:32:57 -519.470638 0.393116 BFGS: 9384 20:32:57 -519.376940 0.429247 BFGS: 9385 20:32:57 -519.440039 0.355017 BFGS: 9386 20:32:57 -519.268206 0.858276 BFGS: 9387 20:32:57 -519.470638 0.393115 BFGS: 9388 20:32:57 -519.376940 0.429247 BFGS: 9389 20:32:57 -519.440039 0.355017 BFGS: 9390 20:32:57 -519.268206 0.858275 BFGS: 9391 20:32:57 -519.470638 0.393115 BFGS: 9392 20:32:57 -519.376940 0.429247 BFGS: 9393 20:32:58 -519.440039 0.355017 BFGS: 9394 20:32:58 -519.268207 0.858273 BFGS: 9395 20:32:58 -519.470638 0.393115 BFGS: 9396 20:32:58 -519.376940 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-519.440040 0.355016 BFGS: 9446 20:33:02 -519.268219 0.858255 BFGS: 9447 20:33:03 -519.470639 0.393112 BFGS: 9448 20:33:03 -519.376942 0.429246 BFGS: 9449 20:33:03 -519.440040 0.355016 BFGS: 9450 20:33:03 -519.268220 0.858253 BFGS: 9451 20:33:03 -519.470639 0.393111 BFGS: 9452 20:33:03 -519.376942 0.429245 BFGS: 9453 20:33:03 -519.440040 0.355016 BFGS: 9454 20:33:03 -519.268221 0.858252 BFGS: 9455 20:33:04 -519.470639 0.393111 BFGS: 9456 20:33:04 -519.376942 0.429245 BFGS: 9457 20:33:04 -519.440040 0.355016 BFGS: 9458 20:33:04 -519.268222 0.858250 BFGS: 9459 20:33:04 -519.470639 0.393111 BFGS: 9460 20:33:04 -519.376942 0.429245 BFGS: 9461 20:33:04 -519.440040 0.355016 BFGS: 9462 20:33:04 -519.268223 0.858249 BFGS: 9463 20:33:04 -519.470639 0.393111 BFGS: 9464 20:33:04 -519.376942 0.429245 BFGS: 9465 20:33:04 -519.440040 0.355016 BFGS: 9466 20:33:05 -519.268224 0.858247 BFGS: 9467 20:33:05 -519.470639 0.393110 BFGS: 9468 20:33:05 -519.376942 0.429245 BFGS: 9469 20:33:05 -519.440040 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-519.268236 0.858229 BFGS: 9519 20:33:10 -519.470639 0.393107 BFGS: 9520 20:33:10 -519.376943 0.429244 BFGS: 9521 20:33:10 -519.440040 0.355015 BFGS: 9522 20:33:10 -519.268236 0.858228 BFGS: 9523 20:33:10 -519.470640 0.393107 BFGS: 9524 20:33:10 -519.376943 0.429244 BFGS: 9525 20:33:10 -519.440040 0.355015 BFGS: 9526 20:33:10 -519.268237 0.858226 BFGS: 9527 20:33:10 -519.470640 0.393107 BFGS: 9528 20:33:11 -519.376944 0.429244 BFGS: 9529 20:33:11 -519.440040 0.355015 BFGS: 9530 20:33:11 -519.268238 0.858225 BFGS: 9531 20:33:11 -519.470640 0.393106 BFGS: 9532 20:33:11 -519.376944 0.429244 BFGS: 9533 20:33:11 -519.440040 0.355015 BFGS: 9534 20:33:11 -519.268239 0.858223 BFGS: 9535 20:33:11 -519.470640 0.393106 BFGS: 9536 20:33:11 -519.376944 0.429244 BFGS: 9537 20:33:11 -519.440040 0.355015 BFGS: 9538 20:33:11 -519.268240 0.858222 BFGS: 9539 20:33:11 -519.470640 0.393106 BFGS: 9540 20:33:12 -519.376944 0.429244 BFGS: 9541 20:33:12 -519.440040 0.355015 BFGS: 9542 20:33:12 -519.268241 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-519.470640 0.393103 BFGS: 9592 20:33:16 -519.376945 0.429243 BFGS: 9593 20:33:16 -519.440041 0.355014 BFGS: 9594 20:33:16 -519.268252 0.858202 BFGS: 9595 20:33:16 -519.470640 0.393102 BFGS: 9596 20:33:16 -519.376945 0.429243 BFGS: 9597 20:33:16 -519.440041 0.355014 BFGS: 9598 20:33:16 -519.268253 0.858201 BFGS: 9599 20:33:17 -519.470640 0.393102 BFGS: 9600 20:33:17 -519.376945 0.429243 BFGS: 9601 20:33:17 -519.440041 0.355014 BFGS: 9602 20:33:17 -519.268254 0.858200 BFGS: 9603 20:33:17 -519.470640 0.393102 BFGS: 9604 20:33:17 -519.376946 0.429243 BFGS: 9605 20:33:17 -519.440041 0.355014 BFGS: 9606 20:33:17 -519.268255 0.858198 BFGS: 9607 20:33:17 -519.470640 0.393102 BFGS: 9608 20:33:17 -519.376946 0.429242 BFGS: 9609 20:33:17 -519.440041 0.355014 BFGS: 9610 20:33:17 -519.268256 0.858197 BFGS: 9611 20:33:17 -519.470641 0.393101 BFGS: 9612 20:33:17 -519.376946 0.429242 BFGS: 9613 20:33:18 -519.440041 0.355014 BFGS: 9614 20:33:18 -519.268257 0.858195 BFGS: 9615 20:33:18 -519.470641 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-519.268299 0.858129 BFGS: 9811 20:33:34 -519.470643 0.393090 BFGS: 9812 20:33:34 -519.376951 0.429239 BFGS: 9813 20:33:34 -519.440042 0.355011 BFGS: 9814 20:33:34 -519.268300 0.858128 BFGS: 9815 20:33:34 -519.470643 0.393089 BFGS: 9816 20:33:34 -519.376951 0.429239 BFGS: 9817 20:33:34 -519.440042 0.355011 BFGS: 9818 20:33:35 -519.268300 0.858126 BFGS: 9819 20:33:35 -519.470643 0.393089 BFGS: 9820 20:33:35 -519.376951 0.429239 BFGS: 9821 20:33:35 -519.440042 0.355011 BFGS: 9822 20:33:35 -519.268301 0.858125 BFGS: 9823 20:33:35 -519.470643 0.393089 BFGS: 9824 20:33:35 -519.376951 0.429238 BFGS: 9825 20:33:35 -519.440042 0.355011 BFGS: 9826 20:33:35 -519.268302 0.858124 BFGS: 9827 20:33:35 -519.470643 0.393089 BFGS: 9828 20:33:35 -519.376951 0.429238 BFGS: 9829 20:33:35 -519.440042 0.355011 BFGS: 9830 20:33:36 -519.268303 0.858122 BFGS: 9831 20:33:36 -519.470643 0.393088 BFGS: 9832 20:33:36 -519.376951 0.429238 BFGS: 9833 20:33:36 -519.440042 0.355011 BFGS: 9834 20:33:36 -519.268304 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-519.470644 0.393085 BFGS: 9884 20:33:40 -519.376952 0.429237 BFGS: 9885 20:33:40 -519.440042 0.355010 BFGS: 9886 20:33:40 -519.268314 0.858104 BFGS: 9887 20:33:40 -519.470644 0.393085 BFGS: 9888 20:33:40 -519.376953 0.429237 BFGS: 9889 20:33:41 -519.440043 0.355010 BFGS: 9890 20:33:41 -519.268315 0.858103 BFGS: 9891 20:33:41 -519.470644 0.393085 BFGS: 9892 20:33:41 -519.376953 0.429237 BFGS: 9893 20:33:41 -519.440043 0.355010 BFGS: 9894 20:33:41 -519.268316 0.858101 BFGS: 9895 20:33:41 -519.470644 0.393085 BFGS: 9896 20:33:41 -519.376953 0.429237 BFGS: 9897 20:33:41 -519.440043 0.355010 BFGS: 9898 20:33:41 -519.268317 0.858100 BFGS: 9899 20:33:41 -519.470644 0.393084 BFGS: 9900 20:33:41 -519.376953 0.429237 BFGS: 9901 20:33:41 -519.440043 0.355010 BFGS: 9902 20:33:41 -519.268318 0.858099 BFGS: 9903 20:33:42 -519.470644 0.393084 BFGS: 9904 20:33:42 -519.376953 0.429237 BFGS: 9905 20:33:42 -519.440043 0.355010 BFGS: 9906 20:33:42 -519.268319 0.858097 BFGS: 9907 20:33:42 -519.470644 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9932 20:33:44 -519.376954 0.429237 BFGS: 9933 20:33:44 -519.440043 0.355010 BFGS: 9934 20:33:45 -519.268324 0.858088 BFGS: 9935 20:33:45 -519.470644 0.393082 BFGS: 9936 20:33:45 -519.376954 0.429236 BFGS: 9937 20:33:45 -519.440043 0.355010 BFGS: 9938 20:33:45 -519.268325 0.858087 BFGS: 9939 20:33:45 -519.470644 0.393082 BFGS: 9940 20:33:45 -519.376954 0.429236 BFGS: 9941 20:33:45 -519.440043 0.355010 BFGS: 9942 20:33:45 -519.268326 0.858086 BFGS: 9943 20:33:45 -519.470644 0.393082 BFGS: 9944 20:33:45 -519.376954 0.429236 BFGS: 9945 20:33:45 -519.440043 0.355010 BFGS: 9946 20:33:46 -519.268327 0.858084 BFGS: 9947 20:33:46 -519.470644 0.393082 BFGS: 9948 20:33:46 -519.376954 0.429236 BFGS: 9949 20:33:46 -519.440043 0.355009 BFGS: 9950 20:33:46 -519.268328 0.858083 BFGS: 9951 20:33:46 -519.470644 0.393082 BFGS: 9952 20:33:46 -519.376954 0.429236 BFGS: 9953 20:33:46 -519.440043 0.355009 BFGS: 9954 20:33:46 -519.268328 0.858082 BFGS: 9955 20:33:46 -519.470644 0.393081 BFGS: 9956 20:33:46 -519.376954 0.429236 BFGS: 9957 20:33:46 -519.440043 0.355009 BFGS: 9958 20:33:47 -519.268329 0.858081 BFGS: 9959 20:33:47 -519.470644 0.393081 BFGS: 9960 20:33:47 -519.376954 0.429236 BFGS: 9961 20:33:47 -519.440043 0.355009 BFGS: 9962 20:33:47 -519.268330 0.858079 BFGS: 9963 20:33:47 -519.470644 0.393081 BFGS: 9964 20:33:47 -519.376954 0.429236 BFGS: 9965 20:33:47 -519.440043 0.355009 BFGS: 9966 20:33:47 -519.268331 0.858078 BFGS: 9967 20:33:47 -519.470644 0.393081 BFGS: 9968 20:33:47 -519.376954 0.429236 BFGS: 9969 20:33:48 -519.440043 0.355009 BFGS: 9970 20:33:48 -519.268332 0.858077 BFGS: 9971 20:33:48 -519.470645 0.393080 BFGS: 9972 20:33:48 -519.376954 0.429236 BFGS: 9973 20:33:48 -519.440043 0.355009 BFGS: 9974 20:33:48 -519.268332 0.858075 BFGS: 9975 20:33:48 -519.470645 0.393080 BFGS: 9976 20:33:48 -519.376955 0.429236 BFGS: 9977 20:33:48 -519.440043 0.355009 BFGS: 9978 20:33:48 -519.268333 0.858074 BFGS: 9979 20:33:48 -519.470645 0.393080 BFGS: 9980 20:33:48 -519.376955 0.429236 BFGS: 9981 20:33:49 -519.440043 0.355009 BFGS: 9982 20:33:49 -519.268334 0.858073 BFGS: 9983 20:33:49 -519.470645 0.393080 BFGS: 9984 20:33:49 -519.376955 0.429236 BFGS: 9985 20:33:49 -519.440043 0.355009 BFGS: 9986 20:33:49 -519.268335 0.858072 BFGS: 9987 20:33:49 -519.470645 0.393080 BFGS: 9988 20:33:49 -519.376955 0.429236 BFGS: 9989 20:33:49 -519.440043 0.355009 BFGS: 9990 20:33:49 -519.268336 0.858070 BFGS: 9991 20:33:49 -519.470645 0.393079 BFGS: 9992 20:33:49 -519.376955 0.429236 BFGS: 9993 20:33:50 -519.440043 0.355009 BFGS: 9994 20:33:50 -519.268336 0.858069 BFGS: 9995 20:33:50 -519.470645 0.393079 BFGS: 9996 20:33:50 -519.376955 0.429235 BFGS: 9997 20:33:50 -519.440043 0.355009 BFGS: 9998 20:33:50 -519.268337 0.858068 BFGS: 9999 20:33:50 -519.470645 0.393079 BFGS: 10000 20:33:50 -519.376955 0.429235 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.34670121857071107 eV/Angstrom Maximum stress component: 0.009135093582711439 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', '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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.79815488 0.92650234 0.29836443] [0.20184512 0.07349766 0.29836443] [0.20184512 0.92650234 0.70163557] [0.79815488 0.07349766 0.70163557] [0.29836443 0.79815488 0.92650234] [0.29836443 0.20184512 0.07349766] [0.70163557 0.20184512 0.92650234] [0.70163557 0.79815488 0.07349766] [0.92650234 0.29836443 0.79815488] [0.07349766 0.29836443 0.20184512] [0.92650234 0.70163557 0.20184512] [0.07349766 0.70163557 0.79815488] [0.42650234 0.29815488 0.79836443] [0.57349766 0.70184512 0.79836443] [0.42650234 0.70184512 0.20163557] [0.57349766 0.29815488 0.20163557] [0.29815488 0.79836443 0.42650234] [0.70184512 0.79836443 0.57349766] [0.70184512 0.20163557 0.42650234] [0.29815488 0.20163557 0.57349766] [0.79836443 0.42650234 0.29815488] [0.79836443 0.57349766 0.70184512] [0.20163557 0.42650234 0.70184512] [0.20163557 0.57349766 0.29815488] [0.05862462 0.88740558 0.36904392] [0.94137538 0.11259442 0.36904392] [0.94137538 0.88740558 0.63095608] [0.05862462 0.11259442 0.63095608] [0.36904392 0.05862462 0.88740558] [0.36904392 0.94137538 0.11259442] [0.63095608 0.94137538 0.88740558] [0.63095608 0.05862462 0.11259442] [0.88740558 0.36904392 0.05862462] [0.11259442 0.36904392 0.94137538] [0.88740558 0.63095608 0.94137538] [0.11259442 0.63095608 0.05862462] [0.38740558 0.55862462 0.86904392] [0.61259442 0.44137538 0.86904392] [0.38740558 0.44137538 0.13095608] [0.61259442 0.55862462 0.13095608] [0.55862462 0.86904392 0.38740558] [0.44137538 0.86904392 0.61259442] [0.44137538 0.13095608 0.38740558] [0.55862462 0.13095608 0.61259442] [0.86904392 0.38740558 0.55862462] [0.86904392 0.61259442 0.44137538] [0.13095608 0.38740558 0.44137538] [0.13095608 0.61259442 0.55862462] [0.92115215 0.82643825 0.29964154] [0.07884785 0.17356175 0.29964154] [0.07884785 0.82643825 0.70035846] [0.92115215 0.17356175 0.70035846] [0.29964154 0.92115215 0.82643825] [0.29964154 0.07884785 0.17356175] [0.70035846 0.07884785 0.82643825] [0.70035846 0.92115215 0.17356175] [0.82643825 0.29964154 0.92115215] [0.17356175 0.29964154 0.07884785] [0.82643825 0.70035846 0.07884785] [0.17356175 0.70035846 0.92115215] [0.32643825 0.42115215 0.79964154] [0.67356175 0.57884785 0.79964154] [0.32643825 0.57884785 0.20035846] [0.67356175 0.42115215 0.20035846] [0.42115215 0.79964154 0.32643825] [0.57884785 0.79964154 0.67356175] [0.57884785 0.20035846 0.32643825] [0.42115215 0.20035846 0.67356175] [0.79964154 0.32643825 0.42115215] [0.79964154 0.67356175 0.57884785] [0.20035846 0.32643825 0.57884785] [0.20035846 0.67356175 0.42115215] [0.66254168 0.87415891 0.43014563] [0.33745832 0.12584109 0.43014563] [0.33745832 0.87415891 0.56985437] [0.66254168 0.12584109 0.56985437] [0.43014563 0.66254168 0.87415891] [0.43014563 0.33745832 0.12584109] [0.56985437 0.33745832 0.87415891] [0.56985437 0.66254168 0.12584109] [0.87415891 0.43014563 0.66254168] [0.12584109 0.43014563 0.33745832] [0.87415891 0.56985437 0.33745832] [0.12584109 0.56985437 0.66254168] [0.37415891 0.16254168 0.93014563] [0.62584109 0.83745832 0.93014563] [0.37415891 0.83745832 0.06985437] [0.62584109 0.16254168 0.06985437] [0.16254168 0.93014563 0.37415891] [0.83745832 0.93014563 0.62584109] [0.83745832 0.06985437 0.37415891] [0.16254168 0.06985437 0.62584109] [0.93014563 0.37415891 0.16254168] [0.93014563 0.62584109 0.83745832] [0.06985437 0.37415891 0.83745832] [0.06985437 0.62584109 0.16254168]] cellpar = Cell([[9.994563936967692, 6.754036667828962e-32, -1.698950019392282e-32], [1.531352560391637e-31, 9.994563936967692, -1.575760489960192e-18], [8.416031621098969e-33, -1.575760489960471e-18, 9.994563936967692]]) forces = [[-0.00445427 -0.00461879 0.00270974] [ 0.00445427 0.00461879 0.00270974] [ 0.00445427 -0.00461879 -0.00270974] [-0.00445427 0.00461879 -0.00270974] [ 0.00270974 -0.00445427 -0.00461879] [ 0.00270974 0.00445427 0.00461879] [-0.00270974 0.00445427 -0.00461879] [-0.00270974 -0.00445427 0.00461879] [-0.00461879 0.00270974 -0.00445427] [ 0.00461879 0.00270974 0.00445427] [-0.00461879 -0.00270974 0.00445427] [ 0.00461879 -0.00270974 -0.00445427] [-0.00461879 -0.00445427 0.00270974] [ 0.00461879 0.00445427 0.00270974] [-0.00461879 0.00445427 -0.00270974] [ 0.00461879 -0.00445427 -0.00270974] [-0.00445427 0.00270974 -0.00461879] [ 0.00445427 0.00270974 0.00461879] [ 0.00445427 -0.00270974 -0.00461879] [-0.00445427 -0.00270974 0.00461879] [ 0.00270974 -0.00461879 -0.00445427] [ 0.00270974 0.00461879 0.00445427] [-0.00270974 -0.00461879 0.00445427] [-0.00270974 0.00461879 -0.00445427] [ 0.00638434 0.00100338 0.00096905] [-0.00638434 -0.00100338 0.00096905] [-0.00638434 0.00100338 -0.00096905] [ 0.00638434 -0.00100338 -0.00096905] [ 0.00096905 0.00638434 0.00100338] [ 0.00096905 -0.00638434 -0.00100338] [-0.00096905 -0.00638434 0.00100338] [-0.00096905 0.00638434 -0.00100338] [ 0.00100338 0.00096905 0.00638434] [-0.00100338 0.00096905 -0.00638434] [ 0.00100338 -0.00096905 -0.00638434] [-0.00100338 -0.00096905 0.00638434] [ 0.00100338 0.00638434 0.00096905] [-0.00100338 -0.00638434 0.00096905] [ 0.00100338 -0.00638434 -0.00096905] [-0.00100338 0.00638434 -0.00096905] [ 0.00638434 0.00096905 0.00100338] [-0.00638434 0.00096905 -0.00100338] [-0.00638434 -0.00096905 0.00100338] [ 0.00638434 -0.00096905 -0.00100338] [ 0.00096905 0.00100338 0.00638434] [ 0.00096905 -0.00100338 -0.00638434] [-0.00096905 0.00100338 -0.00638434] [-0.00096905 -0.00100338 0.00638434] [-0.12898456 0.34653737 0.10758187] [ 0.12898456 -0.34653737 0.10758187] [ 0.12898456 0.34653737 -0.10758187] [-0.12898456 -0.34653737 -0.10758187] [ 0.10758187 -0.12898456 0.34653737] [ 0.10758187 0.12898456 -0.34653737] [-0.10758187 0.12898456 0.34653737] [-0.10758187 -0.12898456 -0.34653737] [ 0.34653737 0.10758187 -0.12898456] [-0.34653737 0.10758187 0.12898456] [ 0.34653737 -0.10758187 0.12898456] [-0.34653737 -0.10758187 -0.12898456] [ 0.34653737 -0.12898456 0.10758187] [-0.34653737 0.12898456 0.10758187] [ 0.34653737 0.12898456 -0.10758187] [-0.34653737 -0.12898456 -0.10758187] [-0.12898456 0.10758187 0.34653737] [ 0.12898456 0.10758187 -0.34653737] [ 0.12898456 -0.10758187 0.34653737] [-0.12898456 -0.10758187 -0.34653737] [ 0.10758187 0.34653737 -0.12898456] [ 0.10758187 -0.34653737 0.12898456] [-0.10758187 0.34653737 0.12898456] [-0.10758187 -0.34653737 -0.12898456] [-0.1185738 -0.10985875 0.34670122] [ 0.1185738 0.10985875 0.34670122] [ 0.1185738 -0.10985875 -0.34670122] [-0.1185738 0.10985875 -0.34670122] [ 0.34670122 -0.1185738 -0.10985875] [ 0.34670122 0.1185738 0.10985875] [-0.34670122 0.1185738 -0.10985875] [-0.34670122 -0.1185738 0.10985875] [-0.10985875 0.34670122 -0.1185738 ] [ 0.10985875 0.34670122 0.1185738 ] [-0.10985875 -0.34670122 0.1185738 ] [ 0.10985875 -0.34670122 -0.1185738 ] [-0.10985875 -0.1185738 0.34670122] [ 0.10985875 0.1185738 0.34670122] [-0.10985875 0.1185738 -0.34670122] [ 0.10985875 -0.1185738 -0.34670122] [-0.1185738 0.34670122 -0.10985875] [ 0.1185738 0.34670122 0.10985875] [ 0.1185738 -0.34670122 -0.10985875] [-0.1185738 -0.34670122 0.10985875] [ 0.34670122 -0.10985875 -0.1185738 ] [ 0.34670122 0.10985875 0.1185738 ] [-0.34670122 -0.10985875 0.1185738 ] [-0.34670122 0.10985875 -0.1185738 ]] stress = [ 9.13509358e-03 9.13509358e-03 9.13509358e-03 -4.10121728e-20 -7.92096551e-51 -1.61954271e-50] energy per atom = -5.361119533270869 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0