element(s): ['B', 'H', 'O'] AFLOW prototype label: AB3C3_aP28_2_2i_6i_6i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['6.9677', '1.0007894', '1.0786343', '80.2458', '88.2017', '119.9082', '0.43141257', '0.65511307', '0.74456056', '0.76344821', '0.31856657', '0.75598433', '0.45655989', '0.28102635', '0.7485458', '0.16297852', '0.34612849', '0.74991036', '0.39029559', '0.92140749', '0.74970825', '0.030640925', '0.62680596', '0.75493249', '0.80367738', '0.050796634', '0.75480879', '0.73936538', '0.69524003', '0.74371273', '0.33006455', '0.4279501', '0.74374497', '0.3043294', '0.75537371', '0.74951878', '0.65943815', '0.78189915', '0.74116704', '0.53655008', '0.19432307', '0.75163898', '0.88843063', '0.21540688', '0.76021707', '0.86439379', '0.5460887', '0.75536507'] Parameter values for parameter set 1: ['6.9765', '0.99886763', '1.0175016', '79.7996', '77.2841', '60.0509', '0.42603261', '0.22062867', '0.74413391', '0.75778699', '0.55244664', '0.75617306', '0.38489103', '0.95355436', '0.74473186', '0.15780246', '0.52782441', '0.75158569', '0.73252558', '0.18004145', '0.74885371', '0.80000042', '0.82085175', '0.74544225', '0.45067637', '0.59328519', '0.75341938', '0.024101106', '0.24477954', '0.75726818', '0.29962751', '0.11995153', '0.74240027', '0.32420477', '0.44780599', '0.7499915', '0.65372739', '0.094737454', '0.7413365', '0.88496305', '0.65416524', '0.75149403', '0.53094728', '0.679468', '0.75296792', '0.85714071', '0.32451719', '0.76292716'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.43141257 0.65511307 0.74456056] [0.76344821 0.31856657 0.75598433] [0.45655989 0.28102635 0.7485458 ] [0.16297852 0.34612849 0.74991036] [0.39029559 0.92140749 0.74970825] [0.03064092 0.62680596 0.75493249] [0.80367738 0.05079663 0.75480879] [0.73936538 0.69524003 0.74371273] [0.33006455 0.4279501 0.74374497] [0.3043294 0.75537371 0.74951878] [0.65943815 0.78189915 0.74116704] [0.53655008 0.19432307 0.75163898] [0.88843063 0.21540688 0.76021707] [0.86439379 0.5460887 0.75536507]] spacegroup = 2 cell = [[6.9677, 0, 0], [-3.4769198198621, 6.0445468652539, 0], [0.23584781851601, 1.6045937296735, 7.3385215220229]] ========================================= Step Time Energy fmax BFGS: 0 16:22:46 -92.992146 47.902023 BFGS: 1 16:22:46 -112.608065 19.039090 BFGS: 2 16:22:47 -114.895160 16.403307 BFGS: 3 16:22:47 -120.498122 9.678746 BFGS: 4 16:22:47 -119.998999 17.082374 BFGS: 5 16:22:47 -118.556609 20.308006 BFGS: 6 16:22:47 -121.162643 10.369139 BFGS: 7 16:22:47 -120.376915 10.932045 BFGS: 8 16:22:47 -121.637428 10.174114 BFGS: 9 16:22:47 -120.037438 46.393781 BFGS: 10 16:22:47 -122.201433 10.189128 BFGS: 11 16:22:47 -119.113302 23.664276 BFGS: 12 16:22:47 -123.114529 5.413659 BFGS: 13 16:22:47 -123.452868 7.592848 BFGS: 14 16:22:47 -123.933078 7.329253 BFGS: 15 16:22:47 -124.515450 4.779238 BFGS: 16 16:22:47 -124.952493 4.719692 BFGS: 17 16:22:47 -125.382160 4.648323 BFGS: 18 16:22:47 -125.796270 4.369881 BFGS: 19 16:22:47 -126.205266 4.061708 BFGS: 20 16:22:48 -126.568733 4.103842 BFGS: 21 16:22:48 -126.921165 4.158938 BFGS: 22 16:22:48 -127.274000 4.214920 BFGS: 23 16:22:48 -127.627440 4.273681 BFGS: 24 16:22:48 -127.982580 4.331713 BFGS: 25 16:22:48 -128.340378 4.669220 BFGS: 26 16:22:48 -128.703403 5.110497 BFGS: 27 16:22:48 -129.073557 5.560152 BFGS: 28 16:22:48 -129.458129 5.991409 BFGS: 29 16:22:48 -129.878234 6.539447 BFGS: 30 16:22:48 -130.275823 6.983062 BFGS: 31 16:22:48 -130.868548 7.315442 BFGS: 32 16:22:48 -131.343530 7.148638 BFGS: 33 16:22:48 -131.773982 7.539944 BFGS: 34 16:22:48 -132.225459 7.501560 BFGS: 35 16:22:48 -132.677563 7.865156 BFGS: 36 16:22:48 -133.129915 8.160208 BFGS: 37 16:22:48 -133.587571 8.386142 BFGS: 38 16:22:48 -134.055564 8.534420 BFGS: 39 16:22:48 -134.542530 8.595642 BFGS: 40 16:22:48 -135.063382 8.559147 BFGS: 41 16:22:48 -135.647383 8.470565 BFGS: 42 16:22:49 -136.349698 8.943133 BFGS: 43 16:22:49 -137.231754 9.676569 BFGS: 44 16:22:49 -138.311532 10.697293 BFGS: 45 16:22:49 -139.658030 11.630203 BFGS: 46 16:22:49 -141.377288 12.425325 BFGS: 47 16:22:49 -143.577316 12.762370 BFGS: 48 16:22:49 -146.212366 12.305637 BFGS: 49 16:22:49 -147.937739 12.050129 BFGS: 50 16:22:49 -149.299961 11.961638 BFGS: 51 16:22:49 -150.645662 12.032674 BFGS: 52 16:22:49 -152.275576 12.145963 BFGS: 53 16:22:49 -153.732516 12.573078 BFGS: 54 16:22:49 -154.724906 12.430215 BFGS: 55 16:22:49 -155.692329 12.535708 BFGS: 56 16:22:50 -156.594390 12.607972 BFGS: 57 16:22:50 -157.565090 12.695536 BFGS: 58 16:22:50 -158.518818 12.767735 BFGS: 59 16:22:50 -159.520643 12.842203 BFGS: 60 16:22:50 -160.528953 12.912340 BFGS: 61 16:22:50 -161.551327 14.930592 BFGS: 62 16:22:50 -162.582650 17.588488 BFGS: 63 16:22:50 -163.601937 20.430479 BFGS: 64 16:22:50 -164.571668 23.047738 BFGS: 65 16:22:50 -165.489199 25.246421 BFGS: 66 16:22:50 -166.436223 26.120309 BFGS: 67 16:22:50 -167.402112 26.028369 BFGS: 68 16:22:51 -168.407621 24.583162 BFGS: 69 16:22:51 -169.424883 23.182381 BFGS: 70 16:22:51 -170.534480 23.986720 BFGS: 71 16:22:51 -171.703083 29.065163 BFGS: 72 16:22:51 -172.958137 33.993279 BFGS: 73 16:22:51 -174.219621 37.088444 BFGS: 74 16:22:51 -175.483503 40.277871 BFGS: 75 16:22:51 -176.729157 38.655880 BFGS: 76 16:22:51 -178.073428 48.872274 BFGS: 77 16:22:51 -179.547084 61.284293 BFGS: 78 16:22:51 -180.603770 74.005874 BFGS: 79 16:22:51 -183.380476 54.245988 BFGS: 80 16:22:51 -186.135601 38.182451 BFGS: 81 16:22:51 -188.417464 32.132054 BFGS: 82 16:22:51 -190.498845 30.720919 BFGS: 83 16:22:52 -192.387720 29.087941 BFGS: 84 16:22:52 -194.200828 27.469051 BFGS: 85 16:22:52 -196.016048 26.186304 BFGS: 86 16:22:52 -198.083407 24.535944 BFGS: 87 16:22:52 -200.363553 23.208380 BFGS: 88 16:22:52 -202.673489 20.964373 BFGS: 89 16:22:52 -204.867573 19.876935 BFGS: 90 16:22:52 -207.086567 20.742544 BFGS: 91 16:22:52 -209.173135 21.564013 BFGS: 92 16:22:52 -212.926928 21.763276 BFGS: 93 16:22:52 -216.732223 21.857012 BFGS: 94 16:22:52 -219.674524 28.854865 BFGS: 95 16:22:53 -222.061249 22.318515 BFGS: 96 16:22:53 -225.027036 17.518970 BFGS: 97 16:22:53 -227.692743 16.433979 BFGS: 98 16:22:53 -230.107206 16.405349 BFGS: 99 16:22:53 -232.418933 20.696244 BFGS: 100 16:22:53 -234.457146 24.965756 BFGS: 101 16:22:53 -236.583031 25.593322 BFGS: 102 16:22:53 -238.857132 24.666065 BFGS: 103 16:22:53 -241.210659 22.722352 BFGS: 104 16:22:53 -243.482528 21.142121 BFGS: 105 16:22:54 -245.639863 18.825378 BFGS: 106 16:22:54 -247.438719 17.987669 BFGS: 107 16:22:54 -248.852120 17.466686 BFGS: 108 16:22:54 -250.040612 16.246223 BFGS: 109 16:22:54 -251.302111 16.214248 BFGS: 110 16:22:54 -252.689914 16.156058 BFGS: 111 16:22:54 -254.168658 16.251163 BFGS: 112 16:22:54 -255.666479 15.526369 BFGS: 113 16:22:54 -257.185034 14.607683 BFGS: 114 16:22:54 -258.570262 14.308441 BFGS: 115 16:22:54 -259.915382 13.276803 BFGS: 116 16:22:54 -261.104081 12.924784 BFGS: 117 16:22:54 -262.233758 12.380977 BFGS: 118 16:22:55 -263.266826 11.771814 BFGS: 119 16:22:55 -264.274915 11.143049 BFGS: 120 16:22:55 -265.227461 11.296270 BFGS: 121 16:22:55 -266.175333 11.033808 BFGS: 122 16:22:55 -267.105968 11.023684 BFGS: 123 16:22:55 -268.037212 11.113802 BFGS: 124 16:22:55 -268.969295 11.155565 BFGS: 125 16:22:55 -269.901653 11.230571 BFGS: 126 16:22:55 -270.832345 11.328051 BFGS: 127 16:22:55 -271.756274 11.450726 BFGS: 128 16:22:55 -272.672224 11.618601 BFGS: 129 16:22:55 -273.572676 11.786004 BFGS: 130 16:22:55 -274.463080 12.370393 BFGS: 131 16:22:55 -275.325751 13.106604 BFGS: 132 16:22:56 -276.188858 14.081443 BFGS: 133 16:22:56 -277.006859 15.293741 BFGS: 134 16:22:56 -277.827017 16.387043 BFGS: 135 16:22:56 -278.618548 17.993074 BFGS: 136 16:22:56 -279.397590 19.737088 BFGS: 137 16:22:56 -280.164713 21.206279 BFGS: 138 16:22:56 -280.911268 22.802978 BFGS: 139 16:22:56 -281.653992 24.018382 BFGS: 140 16:22:57 -282.368309 25.526098 BFGS: 141 16:22:57 -283.080373 26.544727 BFGS: 142 16:22:57 -283.769577 27.819972 BFGS: 143 16:22:57 -284.451819 28.716255 BFGS: 144 16:22:57 -285.127796 29.762203 BFGS: 145 16:22:57 -285.797494 30.513981 BFGS: 146 16:22:57 -286.481410 32.003055 BFGS: 147 16:22:58 -287.162216 34.113232 BFGS: 148 16:22:58 -287.868021 35.776011 BFGS: 149 16:22:58 -288.573525 37.877734 BFGS: 150 16:22:58 -289.281118 40.047364 BFGS: 151 16:22:58 -289.988293 42.271669 BFGS: 152 16:22:58 -290.693578 44.481851 BFGS: 153 16:22:58 -291.392697 46.666008 BFGS: 154 16:22:58 -292.084272 48.734647 BFGS: 155 16:22:59 -292.764317 50.696649 BFGS: 156 16:22:59 -293.433436 52.403403 BFGS: 157 16:22:59 -294.089718 53.912971 BFGS: 158 16:22:59 -294.742997 54.969338 BFGS: 159 16:22:59 -295.393167 55.831051 BFGS: 160 16:22:59 -296.061460 55.931312 BFGS: 161 16:22:59 -296.736776 55.934325 BFGS: 162 16:22:59 -297.439609 54.811333 BFGS: 163 16:23:00 -298.138037 53.673760 BFGS: 164 16:23:00 -298.857081 51.166684 BFGS: 165 16:23:00 -299.555979 48.961229 BFGS: 166 16:23:00 -300.273616 45.540293 BFGS: 167 16:23:00 -300.972369 42.905889 BFGS: 168 16:23:00 -301.701090 39.509315 BFGS: 169 16:23:00 -302.422809 37.126121 BFGS: 170 16:23:00 -303.176036 34.327015 BFGS: 171 16:23:00 -303.926287 32.451084 BFGS: 172 16:23:00 -304.693925 30.402390 BFGS: 173 16:23:00 -305.462779 29.285692 BFGS: 174 16:23:00 -306.236796 28.556526 BFGS: 175 16:23:00 -307.006734 27.924199 BFGS: 176 16:23:01 -307.787248 27.402028 BFGS: 177 16:23:01 -308.543369 26.788772 BFGS: 178 16:23:01 -309.329127 26.358842 BFGS: 179 16:23:01 -310.092048 25.795761 BFGS: 180 16:23:01 -310.874347 25.273421 BFGS: 181 16:23:01 -311.660550 24.709542 BFGS: 182 16:23:01 -312.458091 24.066538 BFGS: 183 16:23:01 -313.264384 23.340799 BFGS: 184 16:23:01 -314.070328 22.451848 BFGS: 185 16:23:01 -314.878865 21.464311 BFGS: 186 16:23:01 -315.666179 20.350094 BFGS: 187 16:23:01 -316.451434 19.241447 BFGS: 188 16:23:01 -317.206901 18.164879 BFGS: 189 16:23:01 -317.957160 17.167003 BFGS: 190 16:23:02 -318.683532 16.301599 BFGS: 191 16:23:02 -319.408507 15.502494 BFGS: 192 16:23:02 -320.113013 14.856088 BFGS: 193 16:23:02 -320.822500 14.230493 BFGS: 194 16:23:02 -321.514229 13.754363 BFGS: 195 16:23:02 -322.211530 13.296047 BFGS: 196 16:23:02 -322.902090 12.953666 BFGS: 197 16:23:02 -323.592674 13.080705 BFGS: 198 16:23:02 -324.285845 13.193515 BFGS: 199 16:23:02 -324.973581 13.445194 BFGS: 200 16:23:02 -325.670827 13.642861 BFGS: 201 16:23:02 -326.359578 14.000971 BFGS: 202 16:23:02 -327.060351 14.281000 BFGS: 203 16:23:02 -327.756434 14.696974 BFGS: 204 16:23:02 -328.461371 15.064677 BFGS: 205 16:23:02 -329.166606 15.504695 BFGS: 206 16:23:02 -329.876783 15.926489 BFGS: 207 16:23:02 -330.588031 16.359643 BFGS: 208 16:23:02 -331.309658 16.812067 BFGS: 209 16:23:02 -332.034636 17.286453 BFGS: 210 16:23:02 -332.833359 17.697582 BFGS: 211 16:23:02 -333.636897 18.059119 BFGS: 212 16:23:02 -334.464780 18.640259 BFGS: 213 16:23:03 -335.318987 18.931548 BFGS: 214 16:23:03 -336.197521 19.758157 BFGS: 215 16:23:03 -337.103801 20.179289 BFGS: 216 16:23:03 -338.056707 21.062171 BFGS: 217 16:23:03 -339.029449 20.938723 BFGS: 218 16:23:03 -340.050206 21.412065 BFGS: 219 16:23:03 -341.067498 22.477284 BFGS: 220 16:23:03 -342.082169 23.501463 BFGS: 221 16:23:03 -343.093788 24.515254 BFGS: 222 16:23:03 -344.100352 25.537405 BFGS: 223 16:23:03 -345.091365 26.630036 BFGS: 224 16:23:03 -346.064793 27.761098 BFGS: 225 16:23:03 -347.012756 28.968227 BFGS: 226 16:23:03 -347.943470 30.170583 BFGS: 227 16:23:03 -348.839433 31.452169 BFGS: 228 16:23:03 -349.674488 32.611021 BFGS: 229 16:23:03 -350.461956 33.877975 BFGS: 230 16:23:03 -351.218790 34.967610 BFGS: 231 16:23:03 -351.954570 36.220307 BFGS: 232 16:23:03 -352.684082 37.287720 BFGS: 233 16:23:04 -353.411967 38.472503 BFGS: 234 16:23:04 -354.147129 39.576694 BFGS: 235 16:23:04 -354.885386 40.666234 BFGS: 236 16:23:04 -355.639313 41.705331 BFGS: 237 16:23:04 -356.422628 42.723809 BFGS: 238 16:23:04 -357.264366 43.610020 BFGS: 239 16:23:04 -358.191270 44.626904 BFGS: 240 16:23:04 -359.028957 45.768410 BFGS: 241 16:23:04 -360.233372 46.136469 BFGS: 242 16:23:05 -361.686330 46.925239 BFGS: 243 16:23:05 -363.504010 47.059418 BFGS: 244 16:23:05 -365.688833 47.198470 BFGS: 245 16:23:05 -367.844345 46.911581 BFGS: 246 16:23:05 -369.820142 46.683428 BFGS: 247 16:23:05 -372.171990 46.465170 BFGS: 248 16:23:05 -374.342291 45.274573 BFGS: 249 16:23:05 -376.867131 44.723893 BFGS: 250 16:23:06 -379.839198 44.201322 BFGS: 251 16:23:06 -383.525507 43.505694 BFGS: 252 16:23:06 -386.202491 43.421785 BFGS: 253 16:23:06 -388.217327 44.215174 BFGS: 254 16:23:06 -389.960043 44.527527 BFGS: 255 16:23:06 -391.577488 44.498437 BFGS: 256 16:23:06 -393.058813 44.071908 BFGS: 257 16:23:06 -394.477756 43.453393 BFGS: 258 16:23:07 -395.810542 42.484992 BFGS: 259 16:23:07 -397.131786 41.549307 BFGS: 260 16:23:07 -398.391892 40.229119 BFGS: 261 16:23:07 -399.651165 39.002524 BFGS: 262 16:23:08 -400.877590 37.535982 BFGS: 263 16:23:08 -402.099078 36.095257 BFGS: 264 16:23:08 -403.302526 34.538970 BFGS: 265 16:23:08 -404.499307 32.982149 BFGS: 266 16:23:08 -405.683297 32.926545 BFGS: 267 16:23:08 -406.861536 34.483360 BFGS: 268 16:23:08 -408.029164 36.038941 BFGS: 269 16:23:09 -409.192448 37.602971 BFGS: 270 16:23:09 -410.346288 39.122027 BFGS: 271 16:23:09 -411.497941 40.641580 BFGS: 272 16:23:09 -412.640402 42.058827 BFGS: 273 16:23:09 -413.781243 43.492534 BFGS: 274 16:23:09 -414.912617 44.797414 BFGS: 275 16:23:10 -416.041444 46.090532 BFGS: 276 16:23:10 -417.162340 47.275962 BFGS: 277 16:23:10 -418.278488 48.417043 BFGS: 278 16:23:10 -419.387960 49.478862 BFGS: 279 16:23:10 -420.490924 50.488280 BFGS: 280 16:23:10 -421.586628 51.430885 BFGS: 281 16:23:10 -422.673557 52.313960 BFGS: 282 16:23:10 -423.750665 53.117699 BFGS: 283 16:23:11 -424.815421 53.860452 BFGS: 284 16:23:11 -425.866816 54.504055 BFGS: 285 16:23:11 -426.901412 55.083735 BFGS: 286 16:23:11 -427.921883 55.505613 BFGS: 287 16:23:11 -428.920664 55.913038 BFGS: 288 16:23:12 -429.906803 56.026705 BFGS: 289 16:23:12 -430.867356 56.271994 BFGS: 290 16:23:12 -431.820189 56.020644 BFGS: 291 16:23:12 -432.746742 56.081731 BFGS: 292 16:23:12 -433.668520 55.564480 BFGS: 293 16:23:12 -434.572459 55.328757 BFGS: 294 16:23:13 -435.472298 54.598220 BFGS: 295 16:23:13 -436.363790 54.092997 BFGS: 296 16:23:13 -437.255701 53.102364 BFGS: 297 16:23:13 -438.143839 52.412792 BFGS: 298 16:23:13 -439.037118 51.092421 BFGS: 299 16:23:13 -439.927963 50.279047 BFGS: 300 16:23:13 -440.826835 48.624290 BFGS: 301 16:23:13 -441.723668 47.688887 BFGS: 302 16:23:13 -442.630951 45.837796 BFGS: 303 16:23:13 -443.534989 44.691514 BFGS: 304 16:23:13 -444.450121 42.796810 BFGS: 305 16:23:14 -445.363485 41.414024 BFGS: 306 16:23:14 -446.286821 39.827227 BFGS: 307 16:23:14 -447.209626 38.896762 BFGS: 308 16:23:14 -448.141058 37.729016 BFGS: 309 16:23:14 -449.071132 36.565247 BFGS: 310 16:23:14 -450.009137 35.408037 BFGS: 311 16:23:14 -450.944695 34.060287 BFGS: 312 16:23:14 -451.887590 32.932295 BFGS: 313 16:23:14 -452.828713 32.040767 BFGS: 314 16:23:14 -453.777993 33.233078 BFGS: 315 16:23:14 -454.729147 34.766759 BFGS: 316 16:23:14 -455.692030 35.780098 BFGS: 317 16:23:14 -456.664441 37.047960 BFGS: 318 16:23:15 -457.654414 37.887785 BFGS: 319 16:23:15 -458.661154 38.965803 BFGS: 320 16:23:15 -459.693601 39.662122 BFGS: 321 16:23:15 -460.743701 40.645937 BFGS: 322 16:23:15 -461.824176 41.255171 BFGS: 323 16:23:15 -462.921931 42.155509 BFGS: 324 16:23:15 -464.044624 42.820694 BFGS: 325 16:23:15 -465.178757 43.599108 BFGS: 326 16:23:15 -466.236411 45.083559 BFGS: 327 16:23:15 -468.398249 42.372518 BFGS: 328 16:23:15 -470.573701 39.926658 BFGS: 329 16:23:16 -473.009920 37.278798 BFGS: 330 16:23:16 -475.777601 34.862659 BFGS: 331 16:23:16 -478.659008 32.399953 BFGS: 332 16:23:16 -481.832854 33.125372 BFGS: 333 16:23:16 -485.388307 35.134979 BFGS: 334 16:23:16 -488.889783 39.854040 BFGS: 335 16:23:16 -492.464096 48.088754 BFGS: 336 16:23:16 -496.202200 56.953585 BFGS: 337 16:23:16 -500.360048 67.124304 BFGS: 338 16:23:16 -503.744156 74.582316 BFGS: 339 16:23:17 -506.124708 78.381443 BFGS: 340 16:23:17 -507.988270 78.801063 BFGS: 341 16:23:17 -509.691831 76.804597 BFGS: 342 16:23:17 -511.247410 72.973655 BFGS: 343 16:23:17 -512.641143 69.318278 BFGS: 344 16:23:17 -513.961026 65.059055 BFGS: 345 16:23:17 -515.210117 61.738608 BFGS: 346 16:23:17 -516.425730 57.516452 BFGS: 347 16:23:17 -517.586868 54.873545 BFGS: 348 16:23:17 -518.726276 51.082479 BFGS: 349 16:23:18 -519.826695 48.454159 BFGS: 350 16:23:18 -520.903461 45.445865 BFGS: 351 16:23:18 -521.952660 42.871384 BFGS: 352 16:23:18 -522.979934 40.294173 BFGS: 353 16:23:18 -523.988168 37.919955 BFGS: 354 16:23:18 -524.977010 35.613670 BFGS: 355 16:23:19 -525.952691 33.433644 BFGS: 356 16:23:19 -526.913015 31.630114 BFGS: 357 16:23:19 -527.865994 31.587928 BFGS: 358 16:23:19 -528.810669 31.547685 BFGS: 359 16:23:19 -529.748519 31.530783 BFGS: 360 16:23:19 -530.679975 31.517263 BFGS: 361 16:23:20 -531.615982 31.504090 BFGS: 362 16:23:20 -532.539477 31.477838 BFGS: 363 16:23:20 -533.395666 30.992692 BFGS: 364 16:23:20 -534.376522 31.132831 BFGS: 365 16:23:20 -535.343120 31.263520 BFGS: 366 16:23:21 -536.316003 31.387833 BFGS: 367 16:23:21 -537.299356 31.514045 BFGS: 368 16:23:21 -538.288611 31.614183 BFGS: 369 16:23:21 -539.262984 31.666649 BFGS: 370 16:23:22 -540.205954 31.659411 BFGS: 371 16:23:22 -541.105463 31.601758 BFGS: 372 16:23:22 -541.960675 31.495878 BFGS: 373 16:23:22 -542.778990 31.357396 BFGS: 374 16:23:23 -543.568401 31.187600 BFGS: 375 16:23:23 -544.334033 30.998139 BFGS: 376 16:23:23 -545.082514 30.793078 BFGS: 377 16:23:23 -545.811185 30.572928 BFGS: 378 16:23:24 -546.525275 30.346894 BFGS: 379 16:23:24 -547.217869 30.110933 BFGS: 380 16:23:24 -547.890567 30.236674 BFGS: 381 16:23:24 -548.537550 30.645895 BFGS: 382 16:23:25 -549.166557 31.082019 BFGS: 383 16:23:25 -549.782002 31.475778 BFGS: 384 16:23:25 -550.379223 31.875030 BFGS: 385 16:23:25 -550.961818 32.265503 BFGS: 386 16:23:25 -551.525047 32.645201 BFGS: 387 16:23:25 -552.069745 33.012605 BFGS: 388 16:23:25 -552.602566 33.384518 BFGS: 389 16:23:26 -553.145086 33.768643 BFGS: 390 16:23:26 -553.740917 34.216716 BFGS: 391 16:23:26 -554.448391 34.765017 BFGS: 392 16:23:26 -555.337161 35.492640 BFGS: 393 16:23:26 -556.523352 36.480703 BFGS: 394 16:23:26 -557.620333 37.427977 BFGS: 395 16:23:26 -558.561067 38.248421 BFGS: 396 16:23:27 -559.807067 39.455144 BFGS: 397 16:23:27 -561.010334 40.639113 BFGS: 398 16:23:27 -561.995048 41.682059 BFGS: 399 16:23:27 -562.725145 42.526338 BFGS: 400 16:23:27 -563.210937 42.992422 BFGS: 401 16:23:27 -563.825162 43.517256 BFGS: 402 16:23:27 -564.953268 44.182543 BFGS: 403 16:23:27 -566.608617 44.564922 BFGS: 404 16:23:28 -568.756979 44.746441 BFGS: 405 16:23:28 -570.619878 44.644370 BFGS: 406 16:23:28 -572.565841 43.840895 BFGS: 407 16:23:28 -574.378778 43.493286 BFGS: 408 16:23:28 -576.281519 42.341314 BFGS: 409 16:23:28 -578.133090 41.878927 BFGS: 410 16:23:28 -580.033630 40.363600 BFGS: 411 16:23:28 -581.911826 39.794437 BFGS: 412 16:23:29 -583.830979 37.946751 BFGS: 413 16:23:29 -585.715743 37.218527 BFGS: 414 16:23:29 -587.618988 36.850017 BFGS: 415 16:23:29 -589.435055 37.581590 BFGS: 416 16:23:29 -591.210025 38.557338 BFGS: 417 16:23:29 -592.822070 38.856124 BFGS: 418 16:23:29 -594.334739 39.283211 BFGS: 419 16:23:29 -595.654629 39.081698 BFGS: 420 16:23:30 -596.918651 38.907727 BFGS: 421 16:23:30 -598.015321 38.248141 BFGS: 422 16:23:30 -599.155500 38.422485 BFGS: 423 16:23:30 -600.124291 38.840964 BFGS: 424 16:23:30 -601.188872 38.987677 BFGS: 425 16:23:30 -602.113509 39.207324 BFGS: 426 16:23:30 -603.064437 39.184254 BFGS: 427 16:23:30 -603.952531 39.179753 BFGS: 428 16:23:31 -604.810092 38.988520 BFGS: 429 16:23:31 -605.632876 38.775815 BFGS: 430 16:23:31 -606.427338 38.466822 BFGS: 431 16:23:31 -607.195357 38.127976 BFGS: 432 16:23:31 -607.940690 37.745525 BFGS: 433 16:23:31 -608.665154 37.351122 BFGS: 434 16:23:31 -609.370313 36.941040 BFGS: 435 16:23:31 -610.058235 36.513567 BFGS: 436 16:23:32 -610.726826 36.100145 BFGS: 437 16:23:32 -611.375452 35.680111 BFGS: 438 16:23:32 -612.002030 35.273695 BFGS: 439 16:23:32 -612.604075 34.870717 BFGS: 440 16:23:32 -613.176984 34.498325 BFGS: 441 16:23:32 -613.714478 34.123489 BFGS: 442 16:23:32 -614.228745 33.793124 BFGS: 443 16:23:33 -614.734320 33.454836 BFGS: 444 16:23:33 -615.240364 33.120660 BFGS: 445 16:23:33 -615.737535 32.778896 BFGS: 446 16:23:33 -616.281052 32.438593 BFGS: 447 16:23:33 -616.848450 32.026241 BFGS: 448 16:23:33 -617.455524 31.624551 BFGS: 449 16:23:33 -618.098948 31.123370 BFGS: 450 16:23:33 -618.767042 30.586435 BFGS: 451 16:23:34 -619.452036 29.989263 BFGS: 452 16:23:34 -620.147592 29.386584 BFGS: 453 16:23:34 -620.850101 28.772478 BFGS: 454 16:23:34 -621.555691 28.164464 BFGS: 455 16:23:34 -622.262468 27.567313 BFGS: 456 16:23:34 -622.967214 26.985186 BFGS: 457 16:23:34 -623.667356 26.422362 BFGS: 458 16:23:35 -624.360666 25.896320 BFGS: 459 16:23:35 -625.045834 25.370210 BFGS: 460 16:23:35 -625.721165 24.902191 BFGS: 461 16:23:35 -626.385810 24.447037 BFGS: 462 16:23:35 -627.039396 24.033696 BFGS: 463 16:23:35 -627.682401 23.640581 BFGS: 464 16:23:35 -628.317352 23.287519 BFGS: 465 16:23:36 -628.945275 22.952426 BFGS: 466 16:23:36 -629.570883 22.661017 BFGS: 467 16:23:36 -630.196772 22.383645 BFGS: 468 16:23:36 -630.830087 22.152983 BFGS: 469 16:23:36 -631.474628 21.938762 BFGS: 470 16:23:36 -632.129823 21.776201 BFGS: 471 16:23:36 -632.765756 21.685719 BFGS: 472 16:23:37 -633.362506 21.560174 BFGS: 473 16:23:37 -633.968879 21.650594 BFGS: 474 16:23:37 -634.534211 21.590815 BFGS: 475 16:23:37 -635.103327 21.716110 BFGS: 476 16:23:37 -635.653792 21.823835 BFGS: 477 16:23:37 -636.190699 22.080862 BFGS: 478 16:23:38 -636.914112 22.474196 BFGS: 479 16:23:38 -637.592267 22.670756 BFGS: 480 16:23:38 -638.270923 22.887230 BFGS: 481 16:23:38 -638.951339 23.128171 BFGS: 482 16:23:38 -639.630000 23.390740 BFGS: 483 16:23:39 -640.306646 23.643482 BFGS: 484 16:23:39 -640.979331 24.141490 BFGS: 485 16:23:39 -641.643675 27.260957 BFGS: 486 16:23:39 -642.300150 30.357647 BFGS: 487 16:23:39 -642.946039 33.403181 BFGS: 488 16:23:40 -643.581672 36.377376 BFGS: 489 16:23:40 -644.203606 39.300855 BFGS: 490 16:23:40 -644.812387 42.099761 BFGS: 491 16:23:40 -645.408274 44.851101 BFGS: 492 16:23:41 -645.990689 47.435745 BFGS: 493 16:23:41 -646.568158 50.024325 BFGS: 494 16:23:41 -647.146530 52.476956 BFGS: 495 16:23:41 -647.726519 54.979320 BFGS: 496 16:23:41 -648.308711 57.324071 BFGS: 497 16:23:42 -648.888459 59.637081 BFGS: 498 16:23:42 -649.469479 61.800643 BFGS: 499 16:23:42 -650.047132 63.858917 BFGS: 500 16:23:42 -650.615351 65.708640 BFGS: 501 16:23:42 -651.186982 67.448800 BFGS: 502 16:23:42 -651.753588 68.987989 BFGS: 503 16:23:43 -652.537187 72.120339 BFGS: 504 16:23:43 -653.208135 74.205868 BFGS: 505 16:23:43 -653.879275 76.248078 BFGS: 506 16:23:43 -654.554724 78.226735 BFGS: 507 16:23:43 -655.241283 80.219399 BFGS: 508 16:23:43 -655.935403 82.193118 BFGS: 509 16:23:44 -656.640992 84.159183 BFGS: 510 16:23:44 -657.366597 86.180605 BFGS: 511 16:23:44 -658.113136 88.265260 BFGS: 512 16:23:44 -658.887930 90.557627 BFGS: 513 16:23:44 -659.659886 92.943739 BFGS: 514 16:23:45 -660.344418 95.308627 BFGS: 515 16:23:45 -660.916857 96.877571 BFGS: 516 16:23:45 -661.461889 98.081968 BFGS: 517 16:23:45 -662.064287 98.682135 BFGS: 518 16:23:46 -662.700239 99.297821 BFGS: 519 16:23:46 -663.440058 99.297158 BFGS: 520 16:23:46 -664.111618 99.218955 BFGS: 521 16:23:46 -664.767605 98.702274 BFGS: 522 16:23:46 -665.361619 98.243199 BFGS: 523 16:23:47 -665.954967 97.504711 BFGS: 524 16:23:47 -666.507815 96.888487 BFGS: 525 16:23:47 -667.065461 96.082869 BFGS: 526 16:23:47 -667.596856 95.403411 BFGS: 527 16:23:47 -668.129917 94.613465 BFGS: 528 16:23:48 -668.648035 93.923232 BFGS: 529 16:23:48 -669.166676 93.158786 BFGS: 530 16:23:48 -669.674245 92.458555 BFGS: 531 16:23:48 -670.180467 91.710620 BFGS: 532 16:23:48 -670.679873 91.008737 BFGS: 533 16:23:49 -671.177038 90.281273 BFGS: 534 16:23:49 -671.668049 89.589226 BFGS: 535 16:23:49 -672.157414 88.891165 BFGS: 536 16:23:49 -672.641374 88.216256 BFGS: 537 16:23:49 -673.122847 87.556327 BFGS: 538 16:23:49 -673.598374 86.934380 BFGS: 539 16:23:50 -674.070706 86.371968 BFGS: 540 16:23:50 -674.534937 85.886457 BFGS: 541 16:23:50 -674.993059 85.601798 BFGS: 542 16:23:50 -675.448676 85.369351 BFGS: 543 16:23:50 -675.972849 84.265111 BFGS: 544 16:23:51 -676.447136 83.392754 BFGS: 545 16:23:51 -676.937728 82.824585 BFGS: 546 16:23:51 -677.429873 82.082536 BFGS: 547 16:23:51 -677.933792 81.569463 BFGS: 548 16:23:51 -678.447646 80.867237 BFGS: 549 16:23:52 -678.977446 80.278721 BFGS: 550 16:23:52 -679.525313 79.394265 BFGS: 551 16:23:52 -680.089307 78.497364 BFGS: 552 16:23:52 -680.664104 77.312594 BFGS: 553 16:23:52 -681.249028 76.087769 BFGS: 554 16:23:53 -681.833568 74.599688 BFGS: 555 16:23:53 -682.419205 73.081155 BFGS: 556 16:23:53 -682.993906 71.323230 BFGS: 557 16:23:53 -683.565056 69.629477 BFGS: 558 16:23:53 -684.129050 68.799594 BFGS: 559 16:23:53 -684.701446 68.030975 BFGS: 560 16:23:54 -685.276935 67.176727 BFGS: 561 16:23:54 -685.865990 66.366523 BFGS: 562 16:23:54 -686.455291 65.476320 BFGS: 563 16:23:54 -687.060743 64.637866 BFGS: 564 16:23:54 -687.661081 63.715473 BFGS: 565 16:23:55 -688.279451 62.848049 BFGS: 566 16:23:55 -688.888414 61.903680 BFGS: 567 16:23:55 -689.517695 60.989101 BFGS: 568 16:23:55 -690.133799 60.012471 BFGS: 569 16:23:55 -690.769846 59.032013 BFGS: 570 16:23:56 -691.391964 58.007358 BFGS: 571 16:23:56 -692.031945 56.956708 BFGS: 572 16:23:56 -692.656682 55.885450 BFGS: 573 16:23:56 -693.297317 54.753596 BFGS: 574 16:23:56 -693.925107 53.628181 BFGS: 575 16:23:57 -694.564991 52.432882 BFGS: 576 16:23:57 -695.198590 51.271641 BFGS: 577 16:23:57 -695.836075 50.024397 BFGS: 578 16:23:57 -696.483324 48.849716 BFGS: 579 16:23:57 -697.118079 47.550637 BFGS: 580 16:23:58 -697.788442 46.367480 BFGS: 581 16:23:58 -698.425154 45.056230 BFGS: 582 16:23:58 -699.122623 43.835538 BFGS: 583 16:23:58 -699.782620 42.545307 BFGS: 584 16:23:58 -700.513068 41.906467 BFGS: 585 16:23:59 -701.221621 41.394064 BFGS: 586 16:23:59 -702.005603 41.114420 BFGS: 587 16:23:59 -702.777078 40.575583 BFGS: 588 16:23:59 -703.634555 40.101923 BFGS: 589 16:23:59 -704.487354 39.498330 BFGS: 590 16:24:00 -705.433802 38.877431 BFGS: 591 16:24:00 -706.388213 38.202216 BFGS: 592 16:24:00 -707.431962 37.446052 BFGS: 593 16:24:00 -708.503374 36.701407 BFGS: 594 16:24:00 -709.647652 35.867716 BFGS: 595 16:24:01 -710.837816 35.080248 BFGS: 596 16:24:01 -712.062139 34.252691 BFGS: 597 16:24:01 -713.322622 33.489750 BFGS: 598 16:24:01 -714.558715 32.754675 BFGS: 599 16:24:01 -715.840107 32.068747 BFGS: 600 16:24:02 -717.073829 31.611822 BFGS: 601 16:24:02 -718.367398 31.510816 BFGS: 602 16:24:02 -719.594878 31.280914 BFGS: 603 16:24:02 -720.890798 31.045889 BFGS: 604 16:24:02 -722.123366 30.716176 BFGS: 605 16:24:03 -723.413406 30.338183 BFGS: 606 16:24:03 -724.659440 29.892399 BFGS: 607 16:24:03 -725.947228 29.367568 BFGS: 608 16:24:03 -727.207693 28.771115 BFGS: 609 16:24:03 -728.498920 28.078092 BFGS: 610 16:24:04 -729.771528 27.317835 BFGS: 611 16:24:04 -731.068084 26.443828 BFGS: 612 16:24:04 -732.348993 25.964988 BFGS: 613 16:24:04 -733.637697 25.470910 BFGS: 614 16:24:05 -734.918092 25.005952 BFGS: 615 16:24:05 -736.210550 24.684192 BFGS: 616 16:24:05 -737.484126 24.547524 BFGS: 617 16:24:05 -738.759158 24.417328 BFGS: 618 16:24:05 -740.012870 24.167479 BFGS: 619 16:24:06 -741.255386 23.948204 BFGS: 620 16:24:06 -742.469535 23.852611 BFGS: 621 16:24:06 -743.662071 24.303329 BFGS: 622 16:24:06 -744.826668 24.570205 BFGS: 623 16:24:07 -745.929937 24.959634 BFGS: 624 16:24:07 -747.065848 25.045926 BFGS: 625 16:24:07 -748.025205 25.329855 BFGS: 626 16:24:07 -749.225011 25.197693 BFGS: 627 16:24:07 -750.128698 25.610776 BFGS: 628 16:24:08 -751.374679 26.511684 BFGS: 629 16:24:08 -752.797504 27.457426 BFGS: 630 16:24:08 -754.244225 31.035137 BFGS: 631 16:24:08 -755.893906 33.853658 BFGS: 632 16:24:09 -757.658454 36.309859 BFGS: 633 16:24:09 -759.479501 37.856386 BFGS: 634 16:24:09 -761.182734 38.987345 BFGS: 635 16:24:09 -762.684773 39.431844 BFGS: 636 16:24:09 -763.988261 39.683620 BFGS: 637 16:24:10 -765.191147 39.563223 BFGS: 638 16:24:10 -766.286260 39.387666 BFGS: 639 16:24:10 -767.333365 38.952352 BFGS: 640 16:24:10 -768.316201 38.513973 BFGS: 641 16:24:11 -769.272995 37.852449 BFGS: 642 16:24:11 -770.191175 37.205507 BFGS: 643 16:24:11 -771.093490 36.359715 BFGS: 644 16:24:11 -771.968319 35.534025 BFGS: 645 16:24:11 -772.831482 34.523730 BFGS: 646 16:24:12 -773.674960 33.538109 BFGS: 647 16:24:12 -774.512144 32.385230 BFGS: 648 16:24:12 -775.334604 31.262254 BFGS: 649 16:24:12 -776.151567 29.983274 BFGS: 650 16:24:13 -776.957591 28.741473 BFGS: 651 16:24:13 -777.759501 27.368812 BFGS: 652 16:24:13 -778.554821 26.031596 BFGS: 653 16:24:13 -779.345458 24.597288 BFGS: 654 16:24:13 -780.131223 23.196131 BFGS: 655 16:24:14 -780.911463 22.599085 BFGS: 656 16:24:14 -781.686290 22.282975 BFGS: 657 16:24:14 -782.458670 21.986738 BFGS: 658 16:24:14 -783.225437 21.661649 BFGS: 659 16:24:15 -783.988231 21.353787 BFGS: 660 16:24:15 -784.745424 21.017911 BFGS: 661 16:24:15 -785.498074 20.685451 BFGS: 662 16:24:15 -786.246433 20.322276 BFGS: 663 16:24:16 -786.989694 19.946916 BFGS: 664 16:24:16 -787.728110 19.521517 BFGS: 665 16:24:16 -788.460304 19.050518 BFGS: 666 16:24:16 -789.182720 18.505259 BFGS: 667 16:24:16 -789.896138 18.361210 BFGS: 668 16:24:17 -790.595448 18.910852 BFGS: 669 16:24:17 -791.278543 19.447224 BFGS: 670 16:24:17 -791.937984 19.971728 BFGS: 671 16:24:17 -792.567488 20.456216 BFGS: 672 16:24:18 -793.165021 20.918389 BFGS: 673 16:24:18 -793.698331 21.332559 BFGS: 674 16:24:18 -794.178771 21.705686 BFGS: 675 16:24:18 -794.624484 22.046077 BFGS: 676 16:24:19 -795.085380 22.405256 BFGS: 677 16:24:19 -795.574751 22.701711 BFGS: 678 16:24:19 -796.163346 23.123969 BFGS: 679 16:24:19 -796.811413 23.233491 BFGS: 680 16:24:19 -797.629836 23.623316 BFGS: 681 16:24:20 -798.579388 23.403537 BFGS: 682 16:24:20 -799.516121 24.306677 BFGS: 683 16:24:20 -800.348797 25.745468 BFGS: 684 16:24:20 -801.162612 26.619065 BFGS: 685 16:24:21 -801.945471 27.462642 BFGS: 686 16:24:21 -802.732804 27.918450 BFGS: 687 16:24:21 -803.497020 28.581632 BFGS: 688 16:24:21 -804.276177 28.718054 BFGS: 689 16:24:22 -805.031274 29.301243 BFGS: 690 16:24:22 -805.799749 29.216485 BFGS: 691 16:24:22 -806.547385 29.587870 BFGS: 692 16:24:22 -807.296308 29.394018 BFGS: 693 16:24:22 -808.025527 29.499528 BFGS: 694 16:24:23 -808.743277 29.227860 BFGS: 695 16:24:23 -809.440758 29.102158 BFGS: 696 16:24:23 -810.116409 28.732025 BFGS: 697 16:24:23 -810.768079 28.424116 BFGS: 698 16:24:24 -811.394310 27.951243 BFGS: 699 16:24:24 -811.996663 27.490601 BFGS: 700 16:24:24 -812.573060 26.898650 BFGS: 701 16:24:24 -813.128893 26.291459 BFGS: 702 16:24:25 -813.661348 25.584361 BFGS: 703 16:24:25 -814.178280 24.823547 BFGS: 704 16:24:25 -814.676239 23.982287 BFGS: 705 16:24:25 -815.163595 23.077449 BFGS: 706 16:24:26 -815.634322 22.127451 BFGS: 707 16:24:26 -816.101051 21.069495 BFGS: 708 16:24:26 -816.550129 20.044594 BFGS: 709 16:24:26 -817.001661 18.827319 BFGS: 710 16:24:27 -817.429523 17.758321 BFGS: 711 16:24:27 -817.864729 16.416441 BFGS: 712 16:24:27 -818.272902 15.531541 BFGS: 713 16:24:27 -818.689445 14.506165 BFGS: 714 16:24:28 -819.092752 15.242948 BFGS: 715 16:24:28 -819.512756 17.025612 BFGS: 716 16:24:28 -819.995048 19.493944 BFGS: 717 16:24:28 -820.413317 20.019063 BFGS: 718 16:24:29 -820.947483 19.712973 BFGS: 719 16:24:29 -821.252251 16.560242 BFGS: 720 16:24:29 -821.468216 14.571047 BFGS: 721 16:24:29 -821.654209 15.659290 BFGS: 722 16:24:30 -821.816504 17.270015 BFGS: 723 16:24:30 -821.967492 17.861791 BFGS: 724 16:24:30 -822.305584 18.881509 BFGS: 725 16:24:30 -822.604099 18.369850 BFGS: 726 16:24:31 -822.917001 18.164703 BFGS: 727 16:24:31 -823.232766 17.648175 BFGS: 728 16:24:31 -823.566403 17.868806 BFGS: 729 16:24:31 -823.917074 18.474624 BFGS: 730 16:24:32 -824.305291 20.178727 BFGS: 731 16:24:32 -824.645527 20.832568 BFGS: 732 16:24:32 -824.983736 21.254735 BFGS: 733 16:24:32 -825.377654 20.135681 BFGS: 734 16:24:33 -825.814189 19.266660 BFGS: 735 16:24:33 -826.196304 17.570444 BFGS: 736 16:24:33 -826.495385 17.067461 BFGS: 737 16:24:33 -826.773930 16.670562 BFGS: 738 16:24:34 -827.057097 16.744970 BFGS: 739 16:24:34 -827.342724 16.918383 BFGS: 740 16:24:34 -827.635812 17.329314 BFGS: 741 16:24:34 -827.934081 17.702191 BFGS: 742 16:24:35 -828.240892 18.181337 BFGS: 743 16:24:35 -828.557041 18.474960 BFGS: 744 16:24:35 -828.881389 18.806320 BFGS: 745 16:24:35 -829.212811 18.900338 BFGS: 746 16:24:36 -829.543197 19.042067 BFGS: 747 16:24:36 -829.872302 18.964265 BFGS: 748 16:24:36 -830.184286 19.007466 BFGS: 749 16:24:36 -830.489516 18.849244 BFGS: 750 16:24:37 -830.763888 18.911100 BFGS: 751 16:24:37 -831.041746 18.752212 BFGS: 752 16:24:37 -831.270344 18.986506 BFGS: 753 16:24:37 -831.551768 18.978016 BFGS: 754 16:24:38 -831.760448 19.324510 BFGS: 755 16:24:38 -832.119201 20.124571 BFGS: 756 16:24:38 -832.527670 19.870342 BFGS: 757 16:24:38 -833.088341 20.915201 BFGS: 758 16:24:39 -833.584886 19.328797 BFGS: 759 16:24:39 -834.011742 18.922029 BFGS: 760 16:24:39 -834.394471 18.748746 BFGS: 761 16:24:39 -834.752837 19.352697 BFGS: 762 16:24:40 -835.099935 19.865477 BFGS: 763 16:24:40 -835.439363 20.217115 BFGS: 764 16:24:40 -835.775438 20.538420 BFGS: 765 16:24:40 -836.108406 20.751860 BFGS: 766 16:24:41 -836.439655 20.936738 BFGS: 767 16:24:41 -836.770230 21.043916 BFGS: 768 16:24:41 -837.099887 21.129204 BFGS: 769 16:24:41 -837.427685 21.159600 BFGS: 770 16:24:42 -837.754083 21.171371 BFGS: 771 16:24:42 -838.079123 21.128602 BFGS: 772 16:24:42 -838.402145 21.069947 BFGS: 773 16:24:42 -838.724519 20.969147 BFGS: 774 16:24:43 -839.043804 20.862747 BFGS: 775 16:24:43 -839.362300 20.724389 BFGS: 776 16:24:43 -839.679551 20.570186 BFGS: 777 16:24:43 -839.997446 20.375489 BFGS: 778 16:24:44 -840.314152 20.186393 BFGS: 779 16:24:44 -840.632925 19.955746 BFGS: 780 16:24:44 -840.951010 19.724172 BFGS: 781 16:24:44 -841.272507 19.459211 BFGS: 782 16:24:45 -841.595242 19.180413 BFGS: 783 16:24:45 -841.921797 18.883431 BFGS: 784 16:24:45 -842.251572 18.553999 BFGS: 785 16:24:45 -842.583011 18.231084 BFGS: 786 16:24:46 -842.923200 17.833486 BFGS: 787 16:24:46 -843.263165 17.469197 BFGS: 788 16:24:46 -843.616497 16.998669 BFGS: 789 16:24:46 -843.967707 16.683529 BFGS: 790 16:24:47 -844.335924 16.964866 BFGS: 791 16:24:47 -844.697216 17.165360 BFGS: 792 16:24:47 -845.082392 17.435453 BFGS: 793 16:24:47 -845.452643 17.562947 BFGS: 794 16:24:48 -845.854705 17.815434 BFGS: 795 16:24:48 -846.230751 17.827658 BFGS: 796 16:24:48 -846.650657 18.043197 BFGS: 797 16:24:48 -847.032941 17.914363 BFGS: 798 16:24:49 -847.474832 18.025853 BFGS: 799 16:24:49 -847.869666 17.736831 BFGS: 800 16:24:49 -848.352443 17.604286 BFGS: 801 16:24:49 -848.764939 17.209287 BFGS: 802 16:24:50 -849.320793 16.569082 BFGS: 803 16:24:50 -849.756238 16.343257 BFGS: 804 16:24:50 -850.356512 16.711277 BFGS: 805 16:24:50 -850.868158 17.109227 BFGS: 806 16:24:51 -851.459128 17.531947 BFGS: 807 16:24:51 -852.030703 17.627117 BFGS: 808 16:24:51 -852.607564 17.798845 BFGS: 809 16:24:51 -853.113872 17.725096 BFGS: 810 16:24:52 -853.594528 17.734478 BFGS: 811 16:24:52 -854.040980 17.632486 BFGS: 812 16:24:52 -854.465628 17.634319 BFGS: 813 16:24:52 -854.875946 17.557324 BFGS: 814 16:24:53 -855.271068 17.614513 BFGS: 815 16:24:53 -855.664890 17.544027 BFGS: 816 16:24:53 -856.045003 17.671288 BFGS: 817 16:24:53 -856.431818 17.620013 BFGS: 818 16:24:53 -856.809799 17.741566 BFGS: 819 16:24:54 -857.192341 17.760516 BFGS: 820 16:24:54 -857.572407 17.846300 BFGS: 821 16:24:54 -857.953462 17.888913 BFGS: 822 16:24:54 -858.332892 17.948041 BFGS: 823 16:24:55 -858.711031 17.982638 BFGS: 824 16:24:55 -859.085938 18.015297 BFGS: 825 16:24:55 -859.458187 18.032665 BFGS: 826 16:24:55 -859.823083 18.033604 BFGS: 827 16:24:56 -860.183369 18.023194 BFGS: 828 16:24:56 -860.535920 18.004928 BFGS: 829 16:24:56 -860.882008 17.978536 BFGS: 830 16:24:56 -861.222273 17.956781 BFGS: 831 16:24:57 -861.556403 17.922996 BFGS: 832 16:24:57 -861.887561 17.913894 BFGS: 833 16:24:57 -862.211042 17.858215 BFGS: 834 16:24:57 -862.534392 17.894131 BFGS: 835 16:24:58 -862.848095 17.808769 BFGS: 836 16:24:58 -863.163097 17.844144 BFGS: 837 16:24:58 -863.470267 17.777763 BFGS: 838 16:24:58 -863.777371 17.764948 BFGS: 839 16:24:59 -864.079014 17.703365 BFGS: 840 16:24:59 -864.379667 17.652152 BFGS: 841 16:24:59 -864.675101 17.582878 BFGS: 842 16:24:59 -864.970500 17.496535 BFGS: 843 16:25:00 -865.261610 17.393559 BFGS: 844 16:25:00 -865.555612 17.283936 BFGS: 845 16:25:00 -865.845343 17.151653 BFGS: 846 16:25:00 -866.144723 17.036963 BFGS: 847 16:25:01 -866.441080 16.868192 BFGS: 848 16:25:01 -866.757199 16.768534 BFGS: 849 16:25:01 -867.074091 16.550046 BFGS: 850 16:25:02 -867.399059 16.488478 BFGS: 851 16:25:02 -867.741267 16.247012 BFGS: 852 16:25:02 -868.097501 16.214880 BFGS: 853 16:25:02 -868.471750 15.989870 BFGS: 854 16:25:03 -868.888410 15.960441 BFGS: 855 16:25:03 -869.307435 15.796925 BFGS: 856 16:25:03 -869.797525 15.755238 BFGS: 857 16:25:03 -870.277340 15.660245 BFGS: 858 16:25:04 -870.842625 15.631512 BFGS: 859 16:25:04 -871.381911 15.612497 BFGS: 860 16:25:04 -872.020204 15.660387 BFGS: 861 16:25:04 -872.569432 15.745461 BFGS: 862 16:25:05 -873.047948 15.946995 BFGS: 863 16:25:05 -873.388967 16.050115 BFGS: 864 16:25:05 -873.743923 16.177456 BFGS: 865 16:25:05 -874.069381 16.264114 BFGS: 866 16:25:06 -874.371347 15.992072 BFGS: 867 16:25:06 -874.624447 16.060380 BFGS: 868 16:25:06 -874.804188 14.931415 BFGS: 869 16:25:06 -875.092829 14.004578 BFGS: 870 16:25:07 -875.297969 13.276556 BFGS: 871 16:25:07 -875.475453 12.581140 BFGS: 872 16:25:07 -875.660845 11.853923 BFGS: 873 16:25:08 -875.874218 10.904277 BFGS: 874 16:25:08 -876.140235 10.213981 BFGS: 875 16:25:08 -876.486232 11.033266 BFGS: 876 16:25:08 -876.891469 14.243242 BFGS: 877 16:25:09 -877.164580 12.878166 BFGS: 878 16:25:09 -877.445585 12.278395 BFGS: 879 16:25:09 -877.779892 10.385250 BFGS: 880 16:25:09 -878.167174 10.193090 BFGS: 881 16:25:10 -878.466860 11.455437 BFGS: 882 16:25:10 -878.721090 12.093043 BFGS: 883 16:25:10 -878.911660 12.241657 BFGS: 884 16:25:10 -879.052538 11.875108 BFGS: 885 16:25:11 -879.160769 11.736529 BFGS: 886 16:25:11 -879.259776 12.186056 BFGS: 887 16:25:11 -879.349900 12.423068 BFGS: 888 16:25:11 -879.438360 12.959406 BFGS: 889 16:25:12 -879.532133 13.237139 BFGS: 890 16:25:12 -879.633891 13.264819 BFGS: 891 16:25:12 -879.755411 12.803967 BFGS: 892 16:25:12 -879.911721 11.768645 BFGS: 893 16:25:13 -880.100255 10.919412 BFGS: 894 16:25:13 -880.283604 11.815400 BFGS: 895 16:25:13 -880.445724 12.376023 BFGS: 896 16:25:14 -880.558261 12.986624 BFGS: 897 16:25:14 -880.651635 13.732501 BFGS: 898 16:25:14 -880.754760 14.226832 BFGS: 899 16:25:14 -880.865626 14.737989 BFGS: 900 16:25:15 -881.002062 15.040477 BFGS: 901 16:25:15 -881.161076 15.091664 BFGS: 902 16:25:15 -881.332308 14.876123 BFGS: 903 16:25:15 -881.522313 14.509214 BFGS: 904 16:25:16 -881.712119 14.998265 BFGS: 905 16:25:16 -881.903858 16.045360 BFGS: 906 16:25:16 -882.094702 17.270966 BFGS: 907 16:25:16 -882.324708 18.711745 BFGS: 908 16:25:17 -882.638087 20.307014 BFGS: 909 16:25:17 -883.023598 21.637882 BFGS: 910 16:25:17 -883.448622 22.639080 BFGS: 911 16:25:17 -883.880738 23.332427 BFGS: 912 16:25:18 -884.314070 23.815147 BFGS: 913 16:25:18 -884.755633 24.118738 BFGS: 914 16:25:18 -885.204970 24.257846 BFGS: 915 16:25:18 -885.656859 24.223025 BFGS: 916 16:25:19 -886.106509 24.027140 BFGS: 917 16:25:19 -886.546393 23.656241 BFGS: 918 16:25:19 -886.967362 23.117805 BFGS: 919 16:25:19 -887.367076 22.396167 BFGS: 920 16:25:20 -887.735624 21.504461 BFGS: 921 16:25:20 -888.076016 20.414538 BFGS: 922 16:25:20 -888.384729 19.153394 BFGS: 923 16:25:20 -888.665402 17.750950 BFGS: 924 16:25:21 -888.924140 16.228842 BFGS: 925 16:25:21 -889.174711 14.598103 BFGS: 926 16:25:21 -889.424773 14.663762 BFGS: 927 16:25:22 -889.682900 15.012492 BFGS: 928 16:25:22 -889.933788 14.980780 BFGS: 929 16:25:22 -890.192273 14.928278 BFGS: 930 16:25:22 -890.460036 14.860363 BFGS: 931 16:25:23 -890.748303 14.569002 BFGS: 932 16:25:23 -891.055832 13.942166 BFGS: 933 16:25:23 -891.398168 13.054778 BFGS: 934 16:25:23 -891.762537 11.511872 BFGS: 935 16:25:24 -892.040575 10.059549 BFGS: 936 16:25:24 -892.264988 9.064222 BFGS: 937 16:25:24 -892.479429 8.819613 BFGS: 938 16:25:25 -892.695910 8.350223 BFGS: 939 16:25:25 -892.915002 7.778582 BFGS: 940 16:25:25 -893.129821 7.115425 BFGS: 941 16:25:25 -893.337573 7.285168 BFGS: 942 16:25:26 -893.530506 7.730207 BFGS: 943 16:25:26 -893.718741 8.161310 BFGS: 944 16:25:26 -893.892228 8.721938 BFGS: 945 16:25:27 -894.050487 9.196489 BFGS: 946 16:25:27 -894.196149 9.824530 BFGS: 947 16:25:27 -894.338192 10.254018 BFGS: 948 16:25:27 -894.521504 10.840984 BFGS: 949 16:25:28 -894.770670 10.726633 BFGS: 950 16:25:28 -895.145845 10.471879 BFGS: 951 16:25:28 -895.537879 12.564345 BFGS: 952 16:25:29 -895.851619 13.187909 BFGS: 953 16:25:29 -896.194904 13.911618 BFGS: 954 16:25:29 -896.553144 14.353585 BFGS: 955 16:25:29 -896.901817 14.793510 BFGS: 956 16:25:30 -897.239197 15.185035 BFGS: 957 16:25:30 -898.016896 17.437867 BFGS: 958 16:25:30 -898.637281 18.007676 BFGS: 959 16:25:30 -899.051042 16.440004 BFGS: 960 16:25:31 -899.341140 16.396385 BFGS: 961 16:25:31 -899.660477 15.664322 BFGS: 962 16:25:31 -899.961122 16.111462 BFGS: 963 16:25:31 -900.164113 13.417105 BFGS: 964 16:25:32 -900.317405 14.627282 BFGS: 965 16:25:32 -900.439980 14.640334 BFGS: 966 16:25:32 -900.651296 11.311543 BFGS: 967 16:25:33 -900.889540 14.088114 BFGS: 968 16:25:33 -901.134890 14.359710 BFGS: 969 16:25:33 -901.388960 14.668108 BFGS: 970 16:25:33 -901.582320 15.058004 BFGS: 971 16:25:34 -901.802915 15.289137 BFGS: 972 16:25:34 -901.945133 15.570905 BFGS: 973 16:25:34 -902.046906 15.812060 BFGS: 974 16:25:34 -902.153193 15.969272 BFGS: 975 16:25:35 -902.240311 16.047710 BFGS: 976 16:25:35 -902.323420 16.088725 BFGS: 977 16:25:35 -902.382405 15.952298 BFGS: 978 16:25:35 -902.430562 15.969353 BFGS: 979 16:25:36 -902.539144 16.017230 BFGS: 980 16:25:36 -902.649996 16.202030 BFGS: 981 16:25:36 -902.789926 16.614059 BFGS: 982 16:25:36 -902.907331 16.516560 BFGS: 983 16:25:37 -902.984410 16.575822 BFGS: 984 16:25:37 -903.035555 16.436768 BFGS: 985 16:25:37 -903.096453 16.295323 BFGS: 986 16:25:37 -903.162644 16.106330 BFGS: 987 16:25:38 -903.244115 15.964517 BFGS: 988 16:25:38 -903.332121 15.861221 BFGS: 989 16:25:38 -903.429825 15.783473 BFGS: 990 16:25:38 -903.528251 15.581361 BFGS: 991 16:25:39 -903.636721 15.153060 BFGS: 992 16:25:39 -903.732270 14.355126 BFGS: 993 16:25:39 -903.798570 13.596419 BFGS: 994 16:25:40 -903.849861 12.736147 BFGS: 995 16:25:40 -903.922437 11.763533 BFGS: 996 16:25:40 -904.028126 11.628287 BFGS: 997 16:25:40 -904.138359 12.001672 BFGS: 998 16:25:41 -904.269311 12.562912 BFGS: 999 16:25:41 -904.412827 13.207819 BFGS: 1000 16:25:41 -904.567924 13.784563 BFGS: 1001 16:25:41 -904.731941 14.266730 BFGS: 1002 16:25:42 -904.904459 14.624618 BFGS: 1003 16:25:42 -905.085282 14.865770 BFGS: 1004 16:25:42 -905.274235 14.906597 BFGS: 1005 16:25:42 -905.474901 14.691654 BFGS: 1006 16:25:43 -905.692755 14.193042 BFGS: 1007 16:25:43 -905.931316 13.223915 BFGS: 1008 16:25:43 -906.215473 11.774957 BFGS: 1009 16:25:43 -906.489331 12.061102 BFGS: 1010 16:25:44 -906.649641 12.083047 BFGS: 1011 16:25:44 -906.859405 11.651125 BFGS: 1012 16:25:44 -907.091779 10.888977 BFGS: 1013 16:25:45 -907.354672 10.582263 BFGS: 1014 16:25:45 -907.648925 10.674777 BFGS: 1015 16:25:45 -908.273697 12.727483 BFGS: 1016 16:25:45 -908.721576 13.321595 BFGS: 1017 16:25:46 -909.136913 14.356954 BFGS: 1018 16:25:46 -909.390838 14.283459 BFGS: 1019 16:25:46 -909.710374 14.593347 BFGS: 1020 16:25:46 -909.874828 14.333369 BFGS: 1021 16:25:47 -909.948863 14.120121 BFGS: 1022 16:25:47 -909.979135 14.141458 BFGS: 1023 16:25:47 -910.021245 14.022914 BFGS: 1024 16:25:47 -910.085941 13.945912 BFGS: 1025 16:25:48 -910.167408 14.175805 BFGS: 1026 16:25:48 -910.329326 14.261366 BFGS: 1027 16:25:48 -910.613517 14.526797 BFGS: 1028 16:25:49 -910.917149 14.466254 BFGS: 1029 16:25:49 -911.052620 14.139096 BFGS: 1030 16:25:49 -911.152092 13.610104 BFGS: 1031 16:25:49 -911.228736 12.923583 BFGS: 1032 16:25:50 -911.301289 12.282747 BFGS: 1033 16:25:50 -911.450045 11.358746 BFGS: 1034 16:25:50 -911.707422 10.239478 BFGS: 1035 16:25:50 -912.022734 10.578911 BFGS: 1036 16:25:51 -912.435883 10.629596 BFGS: 1037 16:25:51 -912.908379 9.844930 BFGS: 1038 16:25:51 -913.198849 9.179946 BFGS: 1039 16:25:51 -913.321325 8.814337 BFGS: 1040 16:25:52 -913.437565 9.998446 BFGS: 1041 16:25:52 -913.527040 10.443539 BFGS: 1042 16:25:52 -913.608932 11.156239 BFGS: 1043 16:25:53 -913.681521 11.371431 BFGS: 1044 16:25:53 -913.757902 11.211961 BFGS: 1045 16:25:53 -913.836401 10.940382 BFGS: 1046 16:25:53 -913.911729 10.152362 BFGS: 1047 16:25:54 -913.941375 9.774226 BFGS: 1048 16:25:54 -913.982729 9.168884 BFGS: 1049 16:25:54 -914.037903 8.869369 BFGS: 1050 16:25:54 -914.144388 8.832257 BFGS: 1051 16:25:55 -914.331520 8.887828 BFGS: 1052 16:25:55 -914.736241 9.123765 BFGS: 1053 16:25:55 -915.414572 9.711830 BFGS: 1054 16:25:55 -916.099962 7.807868 BFGS: 1055 16:25:56 -916.721873 4.994994 BFGS: 1056 16:25:56 -916.931015 5.388809 BFGS: 1057 16:25:56 -917.064268 3.102391 BFGS: 1058 16:25:57 -917.101614 2.815368 BFGS: 1059 16:25:57 -917.120991 2.170006 BFGS: 1060 16:25:57 -917.125620 2.144538 BFGS: 1061 16:25:57 -917.127461 1.913855 BFGS: 1062 16:25:58 -917.128060 1.859680 BFGS: 1063 16:25:58 -917.128799 1.817145 BFGS: 1064 16:25:58 -917.129460 1.813886 BFGS: 1065 16:25:58 -917.130855 1.828855 BFGS: 1066 16:25:59 -917.133031 1.821695 BFGS: 1067 16:25:59 -917.138121 1.773174 BFGS: 1068 16:25:59 -917.146209 1.604838 BFGS: 1069 16:25:59 -917.155436 1.310667 BFGS: 1070 16:26:00 -917.160084 1.163360 BFGS: 1071 16:26:00 -917.161134 1.117565 BFGS: 1072 16:26:00 -917.161364 1.134162 BFGS: 1073 16:26:01 -917.161490 1.129939 BFGS: 1074 16:26:01 -917.161579 1.150177 BFGS: 1075 16:26:01 -917.161696 1.178058 BFGS: 1076 16:26:01 -917.161775 1.177625 BFGS: 1077 16:26:02 -917.163636 1.011603 BFGS: 1078 16:26:02 -917.169844 0.666785 BFGS: 1079 16:26:02 -917.176218 0.618186 BFGS: 1080 16:26:02 -917.182608 0.673250 BFGS: 1081 16:26:03 -917.184820 0.681740 BFGS: 1082 16:26:03 -917.185190 0.595409 BFGS: 1083 16:26:03 -917.185248 0.560873 BFGS: 1084 16:26:04 -917.185284 0.541811 BFGS: 1085 16:26:04 -917.185303 0.531467 BFGS: 1086 16:26:04 -917.185312 0.537515 BFGS: 1087 16:26:04 -917.185319 0.544508 BFGS: 1088 16:26:05 -917.185321 0.547434 BFGS: 1089 16:26:05 -917.185341 0.559787 BFGS: 1090 16:26:05 -917.185370 0.570798 BFGS: 1091 16:26:05 -917.185456 0.585298 BFGS: 1092 16:26:06 -917.185654 0.602397 BFGS: 1093 16:26:06 -917.186160 0.617243 BFGS: 1094 16:26:06 -917.187291 0.623754 BFGS: 1095 16:26:06 -917.188649 0.604319 BFGS: 1096 16:26:07 -917.190180 0.572272 BFGS: 1097 16:26:07 -917.191850 0.529962 BFGS: 1098 16:26:07 -917.193558 0.479954 BFGS: 1099 16:26:08 -917.195219 0.422280 BFGS: 1100 16:26:08 -917.196684 0.361749 BFGS: 1101 16:26:08 -917.197777 0.295875 BFGS: 1102 16:26:08 -917.198425 0.235441 BFGS: 1103 16:26:09 -917.198666 0.220796 BFGS: 1104 16:26:09 -917.198728 0.224654 BFGS: 1105 16:26:09 -917.198762 0.206085 BFGS: 1106 16:26:10 -917.198769 0.189240 BFGS: 1107 16:26:10 -917.198775 0.191317 BFGS: 1108 16:26:10 -917.198777 0.191607 BFGS: 1109 16:26:10 -917.198780 0.191784 BFGS: 1110 16:26:11 -917.198781 0.191641 BFGS: 1111 16:26:11 -917.198788 0.191091 BFGS: 1112 16:26:11 -917.198800 0.195676 BFGS: 1113 16:26:11 -917.198836 0.206703 BFGS: 1114 16:26:12 -917.198925 0.228894 BFGS: 1115 16:26:12 -917.199155 0.252022 BFGS: 1116 16:26:12 -917.199566 0.283350 BFGS: 1117 16:26:12 -917.201167 0.337793 BFGS: 1118 16:26:13 -917.203184 0.319862 BFGS: 1119 16:26:13 -917.205089 0.200330 BFGS: 1120 16:26:13 -917.205805 0.058526 BFGS: 1121 16:26:14 -917.205891 0.007378 BFGS: 1122 16:26:14 -917.205894 0.002305 BFGS: 1123 16:26:14 -917.205894 0.001145 BFGS: 1124 16:26:14 -917.205894 0.000359 BFGS: 1125 16:26:15 -917.205894 0.000054 BFGS: 1126 16:26:15 -917.205894 0.000017 BFGS: 1127 16:26:15 -917.205894 0.000008 BFGS: 1128 16:26:15 -917.205894 0.000004 BFGS: 1129 16:26:16 -917.205894 0.000001 BFGS: 1130 16:26:16 -917.205894 0.000001 BFGS: 1131 16:26:16 -917.205894 0.000000 BFGS: 1132 16:26:17 -917.205894 0.000000 BFGS: 1133 16:26:17 -917.205894 0.000000 BFGS: 1134 16:26:17 -917.205894 0.000000 BFGS: 1135 16:26:17 -917.205894 0.000000 BFGS: 1136 16:26:18 -917.205894 0.000000 BFGS: 1137 16:26:18 -917.205894 0.000000 BFGS: 1138 16:26:18 -917.205894 0.000000 Minimization converged after 1138 steps. Maximum force component: 7.3950989091034455e-09 eV/Angstrom Maximum stress component: 2.5517601500013077e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', '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 = [[0.46210422 0.86808608 0.86154113] [0.53789578 0.13191392 0.13845887] [0.596363 0.16497459 0.63799838] [0.403637 0.83502541 0.36200162] [0.53695731 0.4272221 0.67860876] [0.46304269 0.5727779 0.32139124] [0.09043348 0.51837202 0.80404199] [0.90956652 0.48162798 0.19595801] [0.87755774 0.57376713 0.68669849] [0.12244226 0.42623287 0.31330151] [0.03117471 0.77886332 0.90161025] [0.96882529 0.22113668 0.09838975] [0.98519896 0.52873991 0.65937344] [0.01480104 0.47126009 0.34062656] [0.75515025 0.58443469 0.82519649] [0.24484975 0.41556531 0.17480351] [0.25068088 0.38469444 0.84626578] [0.74931912 0.61530556 0.15373422] [0.71630368 0.41908294 0.91674249] [0.28369632 0.58091706 0.08325751] [0.85422292 0.83566301 0.89603186] [0.14577708 0.16433699 0.10396814] [0.0979359 0.10831829 0.66951188] [0.9020641 0.89168171 0.33048812] [0.36587619 0.61228235 0.57706016] [0.63412381 0.38771765 0.42293984] [0.84270646 0.69568846 0.56709535] [0.15729354 0.30431154 0.43290465]] cellpar = Cell([[2.884938050897428, -1.9440733830513899, 0.4179268250191931], [-2.629463290919092, 5.3336886808031725, -0.14115580861071492], [-0.7923870627101358, -0.4764104653066822, 2.9679607955069565]]) forces = [[ 1.79498720e-09 -1.21938266e-10 -2.02479226e-09] [-1.79498720e-09 1.21938266e-10 2.02479226e-09] [ 4.07555973e-09 -3.48614920e-09 -1.35758277e-09] [-4.07555973e-09 3.48614920e-09 1.35758277e-09] [ 2.83238597e-09 3.14469794e-10 6.96937979e-10] [-2.83238597e-09 -3.14469794e-10 -6.96937979e-10] [ 2.90842246e-09 3.19558951e-10 -4.25647058e-09] [-2.90842246e-09 -3.19558951e-10 4.25647058e-09] [-4.75583440e-10 4.76842578e-09 -3.96275631e-09] [ 4.75583440e-10 -4.76842578e-09 3.96275631e-09] [ 2.54964429e-09 2.13664362e-09 1.38501864e-09] [-2.54964429e-09 -2.13664362e-09 -1.38501864e-09] [ 8.59550075e-10 1.68505175e-09 -2.28330128e-09] [-8.59550075e-10 -1.68505175e-09 2.28330128e-09] [ 3.00221440e-09 -1.72112845e-09 -3.13480059e-09] [-3.00221440e-09 1.72112845e-09 3.13480059e-09] [-5.86754330e-09 -9.97985825e-10 7.37751620e-11] [ 5.86754330e-09 9.97985825e-10 -7.37751620e-11] [-2.10483765e-09 -7.12379770e-09 -1.02485638e-09] [ 2.10483765e-09 7.12379770e-09 1.02485638e-09] [ 1.09362901e-09 -9.67832569e-10 1.39286202e-09] [-1.09362901e-09 9.67832569e-10 -1.39286202e-09] [-4.32528455e-09 5.23695971e-09 -1.47114653e-09] [ 4.32528455e-09 -5.23695971e-09 1.47114653e-09] [-7.39509891e-09 1.51377966e-09 5.87402845e-10] [ 7.39509891e-09 -1.51377966e-09 -5.87402845e-10] [ 2.06475093e-09 2.28930462e-09 -6.59505576e-10] [-2.06475093e-09 -2.28930462e-09 6.59505576e-10]] stress = [-3.79852494e-11 1.99038447e-10 1.10748290e-10 2.55176015e-10 1.85333871e-10 -1.24689886e-10] energy per atom = -32.757353364084736 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.42603261 0.22062867 0.74413391] [0.75778699 0.55244664 0.75617306] [0.38489103 0.95355436 0.74473186] [0.15780246 0.52782441 0.75158569] [0.73252558 0.18004145 0.74885371] [0.80000042 0.82085175 0.74544225] [0.45067637 0.59328519 0.75341938] [0.02410111 0.24477954 0.75726818] [0.29962751 0.11995153 0.74240027] [0.32420477 0.44780599 0.7499915 ] [0.65372739 0.09473745 0.7413365 ] [0.88496305 0.65416524 0.75149403] [0.53094728 0.679468 0.75296792] [0.85714071 0.32451719 0.76292716]] spacegroup = 2 cell = [[6.9765, 0, 0], [3.4789373108694, 6.0380776035954, 0], [1.5625219249489, 0.55056078428829, 6.9025741587366]] ========================================= Step Time Energy fmax BFGS: 0 16:26:19 -93.503324 48.169226 BFGS: 1 16:26:19 -113.057546 19.372549 BFGS: 2 16:26:19 -115.397323 18.091788 BFGS: 3 16:26:19 -120.326761 14.424629 BFGS: 4 16:26:19 -120.835681 16.593147 BFGS: 5 16:26:19 -118.644646 29.040930 BFGS: 6 16:26:19 -120.078434 10.724920 BFGS: 7 16:26:19 -119.891260 11.752684 BFGS: 8 16:26:19 -120.958343 29.591661 BFGS: 9 16:26:19 -112.606298 79.605050 BFGS: 10 16:26:19 -122.069623 11.061426 BFGS: 11 16:26:20 -122.644364 7.019235 BFGS: 12 16:26:20 -122.071903 16.341118 BFGS: 13 16:26:20 -123.749920 10.752644 BFGS: 14 16:26:20 -123.397223 15.311220 BFGS: 15 16:26:20 -124.574257 5.075468 BFGS: 16 16:26:20 -125.185212 4.238661 BFGS: 17 16:26:20 -125.603768 4.122158 BFGS: 18 16:26:20 -125.989832 4.108044 BFGS: 19 16:26:20 -126.375903 4.110336 BFGS: 20 16:26:20 -126.729741 4.090512 BFGS: 21 16:26:20 -127.224148 4.221728 BFGS: 22 16:26:20 -127.771714 4.321781 BFGS: 23 16:26:20 -128.151804 4.192192 BFGS: 24 16:26:20 -128.571561 4.231511 BFGS: 25 16:26:20 -128.992533 4.523744 BFGS: 26 16:26:20 -129.419038 4.527667 BFGS: 27 16:26:20 -129.859914 4.498214 BFGS: 28 16:26:20 -130.334096 4.549915 BFGS: 29 16:26:20 -130.867751 4.611091 BFGS: 30 16:26:20 -131.532892 4.843876 BFGS: 31 16:26:20 -132.280605 5.145697 BFGS: 32 16:26:20 -133.363655 5.900789 BFGS: 33 16:26:20 -134.417995 6.487620 BFGS: 34 16:26:20 -136.392475 6.494850 BFGS: 35 16:26:20 -138.143473 6.185764 BFGS: 36 16:26:20 -138.815864 6.293634 BFGS: 37 16:26:20 -139.483445 6.704577 BFGS: 38 16:26:20 -140.149866 7.010685 BFGS: 39 16:26:20 -140.720785 6.633137 BFGS: 40 16:26:20 -141.231998 5.638968 BFGS: 41 16:26:20 -141.708982 5.192141 BFGS: 42 16:26:20 -142.178700 4.966985 BFGS: 43 16:26:20 -142.648767 4.905784 BFGS: 44 16:26:20 -143.117494 4.837279 BFGS: 45 16:26:21 -143.582649 5.089417 BFGS: 46 16:26:21 -144.042864 5.867713 BFGS: 47 16:26:21 -144.498915 6.648944 BFGS: 48 16:26:21 -144.955385 7.398952 BFGS: 49 16:26:21 -145.413094 8.152632 BFGS: 50 16:26:21 -145.892000 8.855394 BFGS: 51 16:26:21 -146.415472 9.472576 BFGS: 52 16:26:21 -147.008940 10.086427 BFGS: 53 16:26:21 -147.695444 10.352277 BFGS: 54 16:26:21 -148.485591 10.099849 BFGS: 55 16:26:21 -149.363559 9.775751 BFGS: 56 16:26:21 -150.281594 9.287746 BFGS: 57 16:26:21 -151.195468 8.788463 BFGS: 58 16:26:21 -152.087599 8.368378 BFGS: 59 16:26:21 -152.971922 8.087740 BFGS: 60 16:26:21 -153.885671 7.931815 BFGS: 61 16:26:21 -154.873332 7.816288 BFGS: 62 16:26:21 -155.975038 7.545554 BFGS: 63 16:26:21 -157.219836 7.429432 BFGS: 64 16:26:21 -158.264764 7.600167 BFGS: 65 16:26:21 -159.344052 7.709265 BFGS: 66 16:26:21 -160.335380 7.707584 BFGS: 67 16:26:21 -161.173358 7.632390 BFGS: 68 16:26:21 -161.919187 7.638341 BFGS: 69 16:26:21 -162.641723 7.611965 BFGS: 70 16:26:21 -163.354371 7.593052 BFGS: 71 16:26:21 -164.066023 7.834670 BFGS: 72 16:26:21 -164.783472 8.166989 BFGS: 73 16:26:21 -165.507445 9.080373 BFGS: 74 16:26:21 -166.236402 10.103750 BFGS: 75 16:26:21 -166.967984 11.141537 BFGS: 76 16:26:22 -167.695777 12.160949 BFGS: 77 16:26:22 -168.428372 13.102832 BFGS: 78 16:26:22 -169.177830 13.946260 BFGS: 79 16:26:22 -169.963302 14.555945 BFGS: 80 16:26:22 -170.804264 14.664839 BFGS: 81 16:26:22 -171.717970 13.721340 BFGS: 82 16:26:22 -172.689999 14.009358 BFGS: 83 16:26:22 -173.759459 18.620209 BFGS: 84 16:26:22 -174.902851 23.334862 BFGS: 85 16:26:22 -176.166025 26.871709 BFGS: 86 16:26:22 -177.400230 29.058689 BFGS: 87 16:26:22 -178.662141 28.662426 BFGS: 88 16:26:22 -179.830844 25.877009 BFGS: 89 16:26:22 -180.934637 23.436366 BFGS: 90 16:26:22 -181.973561 21.674984 BFGS: 91 16:26:22 -183.082757 19.646457 BFGS: 92 16:26:22 -184.197851 17.642993 BFGS: 93 16:26:22 -185.366795 17.431669 BFGS: 94 16:26:22 -186.553153 18.346676 BFGS: 95 16:26:22 -187.789215 18.706549 BFGS: 96 16:26:22 -189.033799 19.200196 BFGS: 97 16:26:22 -190.323056 19.029952 BFGS: 98 16:26:22 -191.600545 19.096340 BFGS: 99 16:26:22 -192.913333 18.433006 BFGS: 100 16:26:22 -194.202325 18.031061 BFGS: 101 16:26:22 -195.505734 17.033076 BFGS: 102 16:26:22 -196.775348 16.217708 BFGS: 103 16:26:22 -198.033865 14.995886 BFGS: 104 16:26:22 -199.250392 13.940595 BFGS: 105 16:26:23 -200.443635 12.669755 BFGS: 106 16:26:23 -201.605165 11.545135 BFGS: 107 16:26:23 -202.749299 10.619018 BFGS: 108 16:26:23 -203.875187 10.516581 BFGS: 109 16:26:23 -204.980780 9.678653 BFGS: 110 16:26:23 -206.067384 10.673985 BFGS: 111 16:26:23 -207.095661 11.848407 BFGS: 112 16:26:23 -208.073303 12.847021 BFGS: 113 16:26:23 -208.973272 13.680912 BFGS: 114 16:26:23 -209.820240 14.128096 BFGS: 115 16:26:23 -210.640855 14.495781 BFGS: 116 16:26:23 -211.428536 14.618873 BFGS: 117 16:26:23 -212.232475 14.746317 BFGS: 118 16:26:23 -213.004072 14.795378 BFGS: 119 16:26:23 -213.802297 14.828899 BFGS: 120 16:26:23 -214.584712 14.874008 BFGS: 121 16:26:23 -215.380524 14.902130 BFGS: 122 16:26:23 -216.171572 14.942564 BFGS: 123 16:26:23 -216.963653 14.965808 BFGS: 124 16:26:23 -217.744893 14.997422 BFGS: 125 16:26:23 -218.516246 15.210082 BFGS: 126 16:26:23 -219.273698 16.332159 BFGS: 127 16:26:23 -220.021610 17.652434 BFGS: 128 16:26:23 -220.760477 18.749259 BFGS: 129 16:26:23 -221.494169 20.054902 BFGS: 130 16:26:23 -222.220411 21.117079 BFGS: 131 16:26:24 -222.942209 22.347882 BFGS: 132 16:26:24 -223.659610 23.326012 BFGS: 133 16:26:24 -224.378587 24.444965 BFGS: 134 16:26:24 -225.100184 25.361380 BFGS: 135 16:26:24 -225.831297 26.393634 BFGS: 136 16:26:24 -226.570724 27.307150 BFGS: 137 16:26:24 -227.321993 28.314083 BFGS: 138 16:26:24 -228.085295 29.292583 BFGS: 139 16:26:24 -228.867593 30.389426 BFGS: 140 16:26:24 -229.679043 31.533879 BFGS: 141 16:26:24 -230.545665 32.954221 BFGS: 142 16:26:24 -231.485206 34.377922 BFGS: 143 16:26:24 -232.491858 35.546609 BFGS: 144 16:26:24 -233.536756 36.141262 BFGS: 145 16:26:24 -234.647930 36.354634 BFGS: 146 16:26:24 -235.775611 36.285676 BFGS: 147 16:26:24 -236.919343 35.874117 BFGS: 148 16:26:24 -238.025571 35.900187 BFGS: 149 16:26:24 -239.109767 35.079948 BFGS: 150 16:26:24 -240.157259 35.569001 BFGS: 151 16:26:24 -241.185948 34.986274 BFGS: 152 16:26:24 -242.210109 35.092102 BFGS: 153 16:26:24 -243.227492 35.085603 BFGS: 154 16:26:24 -244.249080 34.972070 BFGS: 155 16:26:25 -245.243360 34.657346 BFGS: 156 16:26:25 -246.283984 34.676345 BFGS: 157 16:26:25 -247.284132 34.196397 BFGS: 158 16:26:25 -248.325254 33.766283 BFGS: 159 16:26:25 -249.390788 33.392865 BFGS: 160 16:26:25 -250.490533 32.587776 BFGS: 161 16:26:25 -251.664295 31.986007 BFGS: 162 16:26:25 -252.903662 32.020894 BFGS: 163 16:26:25 -254.303675 31.300306 BFGS: 164 16:26:25 -255.883497 29.490714 BFGS: 165 16:26:25 -257.778360 26.926733 BFGS: 166 16:26:25 -259.952416 25.120933 BFGS: 167 16:26:25 -262.189936 23.678176 BFGS: 168 16:26:25 -264.341577 22.277159 BFGS: 169 16:26:25 -266.843800 20.665069 BFGS: 170 16:26:25 -268.690529 22.048149 BFGS: 171 16:26:25 -271.302977 24.524379 BFGS: 172 16:26:25 -273.947916 27.273274 BFGS: 173 16:26:25 -276.629928 29.186349 BFGS: 174 16:26:25 -279.331210 27.365791 BFGS: 175 16:26:25 -281.166182 19.350685 BFGS: 176 16:26:25 -283.099505 18.563944 BFGS: 177 16:26:26 -284.906230 17.159401 BFGS: 178 16:26:26 -286.513819 16.527111 BFGS: 179 16:26:26 -287.958361 16.688697 BFGS: 180 16:26:26 -289.172690 16.894446 BFGS: 181 16:26:26 -290.293966 17.232659 BFGS: 182 16:26:26 -291.258438 17.478469 BFGS: 183 16:26:26 -292.191901 17.795375 BFGS: 184 16:26:26 -293.050702 17.813726 BFGS: 185 16:26:26 -293.890363 17.908852 BFGS: 186 16:26:26 -294.713393 17.701323 BFGS: 187 16:26:26 -295.519665 17.510058 BFGS: 188 16:26:26 -296.316906 17.123726 BFGS: 189 16:26:26 -297.080896 16.829872 BFGS: 190 16:26:26 -297.826768 16.529814 BFGS: 191 16:26:26 -298.532769 16.386610 BFGS: 192 16:26:26 -299.228247 16.301857 BFGS: 193 16:26:26 -299.893163 16.375230 BFGS: 194 16:26:26 -300.554461 16.457465 BFGS: 195 16:26:26 -301.201790 16.655415 BFGS: 196 16:26:27 -301.849762 16.845485 BFGS: 197 16:26:27 -302.495815 17.113727 BFGS: 198 16:26:27 -303.147865 17.378770 BFGS: 199 16:26:27 -303.805313 17.696287 BFGS: 200 16:26:27 -304.473139 18.026179 BFGS: 201 16:26:27 -305.152647 18.400295 BFGS: 202 16:26:27 -305.847787 18.805462 BFGS: 203 16:26:27 -306.521565 19.254929 BFGS: 204 16:26:27 -307.161922 19.679833 BFGS: 205 16:26:27 -307.762842 20.170858 BFGS: 206 16:26:27 -308.322901 20.560084 BFGS: 207 16:26:27 -308.857312 21.095841 BFGS: 208 16:26:27 -309.379971 21.392884 BFGS: 209 16:26:27 -309.896769 21.944158 BFGS: 210 16:26:27 -310.415304 22.238463 BFGS: 211 16:26:27 -310.936152 22.690953 BFGS: 212 16:26:28 -311.460283 23.029028 BFGS: 213 16:26:28 -311.985546 23.408077 BFGS: 214 16:26:28 -312.512267 23.747828 BFGS: 215 16:26:28 -313.037832 24.090266 BFGS: 216 16:26:28 -313.561174 24.416647 BFGS: 217 16:26:28 -314.080799 24.732495 BFGS: 218 16:26:28 -314.593631 25.044042 BFGS: 219 16:26:28 -315.099857 25.346930 BFGS: 220 16:26:28 -315.602654 25.646917 BFGS: 221 16:26:28 -316.107889 25.956362 BFGS: 222 16:26:28 -316.627796 26.277312 BFGS: 223 16:26:28 -317.179747 26.623594 BFGS: 224 16:26:28 -317.789460 27.009070 BFGS: 225 16:26:28 -318.475213 27.451727 BFGS: 226 16:26:28 -319.207535 27.871172 BFGS: 227 16:26:28 -319.922140 28.283010 BFGS: 228 16:26:29 -320.634666 28.657154 BFGS: 229 16:26:29 -321.354614 29.023054 BFGS: 230 16:26:29 -322.084582 29.363348 BFGS: 231 16:26:29 -322.846905 29.691471 BFGS: 232 16:26:29 -323.643638 29.956790 BFGS: 233 16:26:29 -324.390831 30.467862 BFGS: 234 16:26:29 -325.058269 32.186285 BFGS: 235 16:26:29 -325.634587 33.418395 BFGS: 236 16:26:29 -326.109886 34.313528 BFGS: 237 16:26:29 -326.508617 34.967785 BFGS: 238 16:26:29 -326.847455 35.532429 BFGS: 239 16:26:29 -327.160341 36.044641 BFGS: 240 16:26:29 -327.487178 36.538386 BFGS: 241 16:26:29 -327.784963 36.993025 BFGS: 242 16:26:29 -328.220109 37.590747 BFGS: 243 16:26:30 -328.808375 38.785753 BFGS: 244 16:26:30 -329.841522 40.799629 BFGS: 245 16:26:30 -330.810528 42.630188 BFGS: 246 16:26:30 -331.890719 44.083159 BFGS: 247 16:26:30 -332.779821 45.289995 BFGS: 248 16:26:30 -333.562804 46.297872 BFGS: 249 16:26:30 -334.258080 47.231799 BFGS: 250 16:26:30 -335.003306 48.166811 BFGS: 251 16:26:30 -335.695866 49.084568 BFGS: 252 16:26:30 -336.245224 49.925398 BFGS: 253 16:26:30 -337.105972 51.058074 BFGS: 254 16:26:30 -337.469173 51.642445 BFGS: 255 16:26:30 -338.191208 52.491620 BFGS: 256 16:26:30 -338.980164 53.289636 BFGS: 257 16:26:31 -339.782819 53.950447 BFGS: 258 16:26:31 -340.559867 54.486935 BFGS: 259 16:26:31 -341.363519 54.862940 BFGS: 260 16:26:31 -342.192770 55.136058 BFGS: 261 16:26:31 -343.104487 55.221978 BFGS: 262 16:26:31 -344.104495 55.233608 BFGS: 263 16:26:31 -345.284980 54.956995 BFGS: 264 16:26:31 -346.669809 54.581438 BFGS: 265 16:26:31 -348.405016 53.639388 BFGS: 266 16:26:31 -350.487470 52.684675 BFGS: 267 16:26:31 -352.961327 50.494250 BFGS: 268 16:26:31 -355.249299 49.648219 BFGS: 269 16:26:32 -357.500009 48.776388 BFGS: 270 16:26:32 -358.879420 49.145378 BFGS: 271 16:26:32 -360.616829 48.850392 BFGS: 272 16:26:32 -362.720663 48.541259 BFGS: 273 16:26:32 -364.409206 47.940505 BFGS: 274 16:26:32 -366.341206 47.088812 BFGS: 275 16:26:32 -368.366473 45.722426 BFGS: 276 16:26:32 -370.213342 44.550607 BFGS: 277 16:26:32 -372.057075 42.930956 BFGS: 278 16:26:32 -373.728777 41.782290 BFGS: 279 16:26:32 -375.476080 39.891711 BFGS: 280 16:26:32 -377.039095 38.689224 BFGS: 281 16:26:33 -378.676164 37.141664 BFGS: 282 16:26:33 -380.163150 36.748229 BFGS: 283 16:26:33 -381.670771 36.570864 BFGS: 284 16:26:33 -383.114005 35.960525 BFGS: 285 16:26:33 -384.568759 35.416421 BFGS: 286 16:26:33 -385.960323 34.664354 BFGS: 287 16:26:33 -387.295617 33.951363 BFGS: 288 16:26:33 -388.524396 33.137239 BFGS: 289 16:26:33 -389.622577 32.424573 BFGS: 290 16:26:33 -390.761787 31.567144 BFGS: 291 16:26:33 -391.863094 30.864586 BFGS: 292 16:26:34 -392.857519 30.217172 BFGS: 293 16:26:34 -393.893913 29.547983 BFGS: 294 16:26:34 -394.901207 28.987677 BFGS: 295 16:26:34 -395.936181 28.488058 BFGS: 296 16:26:34 -397.020917 28.026273 BFGS: 297 16:26:34 -398.149931 27.674136 BFGS: 298 16:26:34 -399.314518 27.418934 BFGS: 299 16:26:34 -400.484214 27.256177 BFGS: 300 16:26:34 -401.683895 27.188446 BFGS: 301 16:26:34 -402.862004 27.162743 BFGS: 302 16:26:35 -404.060179 27.876262 BFGS: 303 16:26:35 -405.231281 29.453687 BFGS: 304 16:26:35 -406.418644 30.836772 BFGS: 305 16:26:35 -407.578692 32.443810 BFGS: 306 16:26:35 -408.762713 33.728656 BFGS: 307 16:26:35 -409.938734 35.360586 BFGS: 308 16:26:35 -411.163565 36.542703 BFGS: 309 16:26:35 -412.403113 38.170702 BFGS: 310 16:26:35 -413.714971 39.280499 BFGS: 311 16:26:35 -415.041914 40.781980 BFGS: 312 16:26:36 -416.436401 41.813932 BFGS: 313 16:26:36 -417.824654 43.001552 BFGS: 314 16:26:36 -419.221676 44.017151 BFGS: 315 16:26:36 -420.602160 44.746928 BFGS: 316 16:26:36 -421.956027 45.860038 BFGS: 317 16:26:36 -423.315624 46.342558 BFGS: 318 16:26:36 -424.661826 47.439328 BFGS: 319 16:26:36 -426.059124 47.977281 BFGS: 320 16:26:36 -427.491693 49.035591 BFGS: 321 16:26:37 -429.029587 49.677394 BFGS: 322 16:26:37 -430.662504 50.812670 BFGS: 323 16:26:37 -432.394488 51.451926 BFGS: 324 16:26:37 -434.158965 52.471034 BFGS: 325 16:26:37 -435.923881 52.962165 BFGS: 326 16:26:37 -437.647478 53.705241 BFGS: 327 16:26:37 -439.355670 53.922999 BFGS: 328 16:26:37 -441.062340 54.116524 BFGS: 329 16:26:38 -442.719304 54.227557 BFGS: 330 16:26:38 -444.471805 53.465993 BFGS: 331 16:26:38 -446.156413 53.699319 BFGS: 332 16:26:38 -447.959642 53.648548 BFGS: 333 16:26:38 -449.789251 53.818700 BFGS: 334 16:26:38 -451.704872 54.019815 BFGS: 335 16:26:38 -453.680921 53.728325 BFGS: 336 16:26:38 -455.675636 53.881576 BFGS: 337 16:26:39 -457.692166 53.547069 BFGS: 338 16:26:39 -459.623465 53.313670 BFGS: 339 16:26:39 -461.439853 52.965087 BFGS: 340 16:26:39 -463.473464 52.467902 BFGS: 341 16:26:39 -465.582387 51.766080 BFGS: 342 16:26:39 -467.670690 51.056985 BFGS: 343 16:26:39 -469.746926 50.162429 BFGS: 344 16:26:39 -471.874417 49.323107 BFGS: 345 16:26:40 -473.928865 48.765477 BFGS: 346 16:26:40 -475.769630 49.396149 BFGS: 347 16:26:40 -477.436088 51.054674 BFGS: 348 16:26:40 -479.012465 52.349961 BFGS: 349 16:26:40 -480.532469 52.796523 BFGS: 350 16:26:40 -482.020127 53.649034 BFGS: 351 16:26:41 -483.396513 52.738839 BFGS: 352 16:26:41 -484.785098 52.973546 BFGS: 353 16:26:41 -486.108326 52.265560 BFGS: 354 16:26:41 -487.405287 51.679874 BFGS: 355 16:26:41 -488.689534 51.056425 BFGS: 356 16:26:41 -489.952036 50.293801 BFGS: 357 16:26:41 -491.209640 49.630375 BFGS: 358 16:26:42 -492.449159 48.880298 BFGS: 359 16:26:42 -493.685504 48.333178 BFGS: 360 16:26:42 -494.888907 47.998106 BFGS: 361 16:26:42 -496.049861 48.545379 BFGS: 362 16:26:42 -497.341097 48.311303 BFGS: 363 16:26:42 -498.692354 48.617156 BFGS: 364 16:26:42 -500.175502 48.879497 BFGS: 365 16:26:43 -501.697081 48.936673 BFGS: 366 16:26:43 -503.387701 49.017164 BFGS: 367 16:26:43 -505.067753 48.575230 BFGS: 368 16:26:43 -506.834039 48.212547 BFGS: 369 16:26:43 -508.579891 47.795755 BFGS: 370 16:26:43 -510.323353 48.448182 BFGS: 371 16:26:44 -512.018590 50.664372 BFGS: 372 16:26:44 -513.633309 53.049991 BFGS: 373 16:26:44 -515.252494 55.572172 BFGS: 374 16:26:44 -517.000649 58.364082 BFGS: 375 16:26:44 -518.847407 61.065883 BFGS: 376 16:26:44 -520.612374 64.062673 BFGS: 377 16:26:45 -522.254919 66.843742 BFGS: 378 16:26:45 -523.740605 69.422775 BFGS: 379 16:26:45 -525.174182 71.862711 BFGS: 380 16:26:45 -526.601109 74.296556 BFGS: 381 16:26:45 -528.048209 76.790857 BFGS: 382 16:26:45 -529.521325 79.357181 BFGS: 383 16:26:46 -531.145233 82.132021 BFGS: 384 16:26:46 -532.978505 85.217107 BFGS: 385 16:26:46 -534.965342 88.497047 BFGS: 386 16:26:46 -537.082560 91.851543 BFGS: 387 16:26:46 -539.316759 95.163221 BFGS: 388 16:26:46 -541.638172 98.357013 BFGS: 389 16:26:47 -544.029052 101.323296 BFGS: 390 16:26:47 -546.496507 103.927394 BFGS: 391 16:26:47 -548.977245 105.943996 BFGS: 392 16:26:47 -551.870293 106.949815 BFGS: 393 16:26:47 -554.240083 107.057613 BFGS: 394 16:26:47 -556.698568 104.932861 BFGS: 395 16:26:48 -558.550576 102.998304 BFGS: 396 16:26:48 -560.520046 101.079260 BFGS: 397 16:26:48 -562.309814 98.946445 BFGS: 398 16:26:48 -564.239835 96.930491 BFGS: 399 16:26:48 -565.982104 94.849284 BFGS: 400 16:26:49 -567.881910 92.923086 BFGS: 401 16:26:49 -569.608767 91.081542 BFGS: 402 16:26:49 -571.476245 89.365167 BFGS: 403 16:26:49 -573.236741 87.772040 BFGS: 404 16:26:49 -575.083212 86.288679 BFGS: 405 16:26:50 -576.906783 84.885585 BFGS: 406 16:26:50 -578.767856 83.592275 BFGS: 407 16:26:50 -580.661179 82.340632 BFGS: 408 16:26:50 -582.562188 81.176887 BFGS: 409 16:26:50 -584.526818 80.035566 BFGS: 410 16:26:50 -586.488956 78.965295 BFGS: 411 16:26:51 -588.540921 77.886084 BFGS: 412 16:26:51 -590.578274 76.867213 BFGS: 413 16:26:51 -592.734759 75.826357 BFGS: 414 16:26:51 -594.846661 74.843623 BFGS: 415 16:26:51 -597.110492 73.804006 BFGS: 416 16:26:52 -599.320878 72.812588 BFGS: 417 16:26:52 -601.702281 71.748662 BFGS: 418 16:26:52 -604.015629 70.728060 BFGS: 419 16:26:52 -606.520825 69.615723 BFGS: 420 16:26:52 -608.934393 68.558548 BFGS: 421 16:26:53 -611.534940 67.422537 BFGS: 422 16:26:53 -614.023083 66.347997 BFGS: 423 16:26:53 -616.692470 65.207268 BFGS: 424 16:26:53 -619.221895 64.149702 BFGS: 425 16:26:53 -621.925236 63.035452 BFGS: 426 16:26:54 -624.492615 62.003708 BFGS: 427 16:26:54 -627.229729 60.910952 BFGS: 428 16:26:54 -629.835618 59.898306 BFGS: 429 16:26:54 -632.632351 58.802346 BFGS: 430 16:26:54 -635.315768 57.753764 BFGS: 431 16:26:54 -638.211543 56.595599 BFGS: 432 16:26:55 -641.032198 55.440199 BFGS: 433 16:26:55 -644.087596 54.138547 BFGS: 434 16:26:55 -647.103699 52.808457 BFGS: 435 16:26:55 -650.258583 51.310408 BFGS: 436 16:26:55 -653.364421 49.746381 BFGS: 437 16:26:56 -656.475996 48.022280 BFGS: 438 16:26:56 -659.539169 46.172739 BFGS: 439 16:26:56 -662.402208 44.168395 BFGS: 440 16:26:56 -664.923099 42.174868 BFGS: 441 16:26:56 -667.279845 40.063999 BFGS: 442 16:26:57 -669.503704 38.069478 BFGS: 443 16:26:57 -671.703271 36.033457 BFGS: 444 16:26:57 -673.851678 34.169687 BFGS: 445 16:26:57 -676.005121 32.852069 BFGS: 446 16:26:57 -678.132503 32.323315 BFGS: 447 16:26:58 -680.270977 31.726328 BFGS: 448 16:26:58 -682.394031 31.350382 BFGS: 449 16:26:58 -684.520111 31.789530 BFGS: 450 16:26:58 -686.632371 32.335601 BFGS: 451 16:26:58 -688.735511 32.786511 BFGS: 452 16:26:59 -690.818783 33.315267 BFGS: 453 16:26:59 -692.877447 33.780744 BFGS: 454 16:26:59 -694.904341 34.339971 BFGS: 455 16:26:59 -696.897227 34.826833 BFGS: 456 16:26:59 -698.862453 35.386038 BFGS: 457 16:27:00 -700.801878 35.858623 BFGS: 458 16:27:00 -702.740298 36.339533 BFGS: 459 16:27:00 -704.680394 36.682107 BFGS: 460 16:27:00 -706.641915 37.010692 BFGS: 461 16:27:00 -708.614561 37.186641 BFGS: 462 16:27:01 -710.613749 37.361140 BFGS: 463 16:27:01 -712.625281 37.377825 BFGS: 464 16:27:01 -714.670841 37.407641 BFGS: 465 16:27:01 -716.722572 37.272818 BFGS: 466 16:27:01 -718.801768 37.144819 BFGS: 467 16:27:02 -720.867543 36.861440 BFGS: 468 16:27:02 -722.932980 36.571483 BFGS: 469 16:27:02 -724.965268 36.139250 BFGS: 470 16:27:02 -726.964586 35.695990 BFGS: 471 16:27:02 -728.917495 35.160845 BFGS: 472 16:27:03 -730.825922 34.609745 BFGS: 473 16:27:03 -732.688804 33.982782 BFGS: 474 16:27:03 -734.512200 33.310781 BFGS: 475 16:27:03 -736.290870 32.602422 BFGS: 476 16:27:04 -738.041235 31.810805 BFGS: 477 16:27:04 -739.755801 30.978728 BFGS: 478 16:27:04 -741.449633 30.048740 BFGS: 479 16:27:04 -743.104215 29.085864 BFGS: 480 16:27:04 -744.752444 27.995027 BFGS: 481 16:27:05 -746.351985 26.870156 BFGS: 482 16:27:05 -747.962062 25.617027 BFGS: 483 16:27:05 -749.491962 24.374526 BFGS: 484 16:27:05 -751.068366 24.281573 BFGS: 485 16:27:06 -752.501721 24.005858 BFGS: 486 16:27:06 -754.014128 23.668408 BFGS: 487 16:27:06 -755.382183 23.182322 BFGS: 488 16:27:06 -756.777830 22.562432 BFGS: 489 16:27:06 -758.088805 21.813783 BFGS: 490 16:27:07 -759.378746 20.875613 BFGS: 491 16:27:07 -760.613964 19.778954 BFGS: 492 16:27:07 -761.806664 18.453406 BFGS: 493 16:27:07 -762.948437 16.978259 BFGS: 494 16:27:08 -764.033325 17.513353 BFGS: 495 16:27:08 -765.058604 17.924507 BFGS: 496 16:27:08 -766.009995 18.100066 BFGS: 497 16:27:08 -766.874382 18.003750 BFGS: 498 16:27:08 -767.648756 17.558613 BFGS: 499 16:27:09 -768.337819 16.796792 BFGS: 500 16:27:09 -768.960629 15.741872 BFGS: 501 16:27:09 -769.529525 14.480359 BFGS: 502 16:27:09 -770.054076 14.032312 BFGS: 503 16:27:10 -770.535520 13.720931 BFGS: 504 16:27:10 -770.976252 13.430760 BFGS: 505 16:27:10 -771.378079 13.107631 BFGS: 506 16:27:10 -771.744377 12.769042 BFGS: 507 16:27:10 -772.082333 12.418837 BFGS: 508 16:27:11 -772.399381 12.235320 BFGS: 509 16:27:11 -772.703773 12.699554 BFGS: 510 16:27:11 -773.003523 13.047260 BFGS: 511 16:27:11 -773.304429 13.335487 BFGS: 512 16:27:11 -773.610421 13.489585 BFGS: 513 16:27:12 -773.922089 13.592128 BFGS: 514 16:27:12 -774.239574 13.539804 BFGS: 515 16:27:12 -774.564230 13.516890 BFGS: 516 16:27:12 -774.918134 14.432441 BFGS: 517 16:27:13 -775.351096 14.356255 BFGS: 518 16:27:13 -775.935244 13.141961 BFGS: 519 16:27:13 -776.537013 11.210010 BFGS: 520 16:27:13 -777.132208 11.056877 BFGS: 521 16:27:13 -777.584700 11.172776 BFGS: 522 16:27:14 -778.037925 11.260384 BFGS: 523 16:27:14 -778.439906 11.296890 BFGS: 524 16:27:14 -778.838094 11.284318 BFGS: 525 16:27:14 -779.227472 11.201620 BFGS: 526 16:27:15 -779.632091 11.038692 BFGS: 527 16:27:15 -780.065677 10.964921 BFGS: 528 16:27:15 -780.537076 11.379038 BFGS: 529 16:27:15 -781.054595 11.812817 BFGS: 530 16:27:15 -781.620633 12.276545 BFGS: 531 16:27:16 -782.224877 12.735690 BFGS: 532 16:27:16 -782.879565 13.210915 BFGS: 533 16:27:16 -783.535283 13.658207 BFGS: 534 16:27:16 -784.464411 14.068235 BFGS: 535 16:27:17 -785.192604 14.512327 BFGS: 536 16:27:17 -785.856184 15.129204 BFGS: 537 16:27:17 -787.264642 15.747233 BFGS: 538 16:27:17 -788.434121 17.604986 BFGS: 539 16:27:17 -789.575833 19.492828 BFGS: 540 16:27:18 -790.681041 21.330669 BFGS: 541 16:27:18 -791.764502 23.129927 BFGS: 542 16:27:18 -792.840990 24.903508 BFGS: 543 16:27:18 -793.923923 26.697183 BFGS: 544 16:27:18 -795.023015 28.538120 BFGS: 545 16:27:19 -796.150720 30.489148 BFGS: 546 16:27:19 -797.288997 32.513257 BFGS: 547 16:27:19 -798.383191 34.424090 BFGS: 548 16:27:19 -799.439061 35.978122 BFGS: 549 16:27:20 -800.487596 36.990769 BFGS: 550 16:27:20 -801.561817 37.363153 BFGS: 551 16:27:20 -802.679610 37.134615 BFGS: 552 16:27:20 -803.846107 36.302651 BFGS: 553 16:27:20 -805.062597 34.920962 BFGS: 554 16:27:21 -806.316984 32.985099 BFGS: 555 16:27:21 -807.607408 30.543748 BFGS: 556 16:27:21 -808.925798 27.641983 BFGS: 557 16:27:21 -810.267757 24.400828 BFGS: 558 16:27:22 -811.657513 21.008464 BFGS: 559 16:27:22 -812.936980 19.587757 BFGS: 560 16:27:22 -814.168057 20.391647 BFGS: 561 16:27:22 -815.385898 21.185890 BFGS: 562 16:27:22 -816.573432 21.882669 BFGS: 563 16:27:23 -817.696691 21.761301 BFGS: 564 16:27:23 -818.756177 20.944676 BFGS: 565 16:27:23 -819.814341 20.159038 BFGS: 566 16:27:23 -821.143617 19.380310 BFGS: 567 16:27:24 -822.666329 18.217606 BFGS: 568 16:27:24 -824.141073 17.177812 BFGS: 569 16:27:24 -825.460643 15.700286 BFGS: 570 16:27:24 -826.454644 14.561953 BFGS: 571 16:27:24 -827.247844 13.356442 BFGS: 572 16:27:25 -827.937471 12.897833 BFGS: 573 16:27:25 -828.573220 12.355261 BFGS: 574 16:27:25 -829.175199 11.905969 BFGS: 575 16:27:25 -829.758287 12.368318 BFGS: 576 16:27:26 -830.323378 12.822714 BFGS: 577 16:27:26 -830.875653 13.260093 BFGS: 578 16:27:26 -831.415839 13.670776 BFGS: 579 16:27:26 -831.944132 14.064363 BFGS: 580 16:27:26 -832.463085 14.414504 BFGS: 581 16:27:27 -832.974590 14.776844 BFGS: 582 16:27:27 -833.481124 15.129619 BFGS: 583 16:27:27 -833.983867 15.509428 BFGS: 584 16:27:27 -834.485748 15.922537 BFGS: 585 16:27:27 -834.985641 16.372938 BFGS: 586 16:27:28 -835.486361 16.876880 BFGS: 587 16:27:28 -835.988315 17.429453 BFGS: 588 16:27:28 -836.490468 18.030407 BFGS: 589 16:27:28 -836.993137 18.683810 BFGS: 590 16:27:29 -837.496976 19.383283 BFGS: 591 16:27:29 -838.000080 20.124762 BFGS: 592 16:27:29 -838.502172 20.889891 BFGS: 593 16:27:29 -839.002945 21.667867 BFGS: 594 16:27:29 -839.501088 22.426016 BFGS: 595 16:27:30 -839.995233 23.150616 BFGS: 596 16:27:30 -840.487268 23.799474 BFGS: 597 16:27:30 -840.969149 24.378685 BFGS: 598 16:27:30 -841.450938 24.865476 BFGS: 599 16:27:30 -841.914499 25.260219 BFGS: 600 16:27:31 -842.383201 25.580341 BFGS: 601 16:27:31 -842.828276 25.823539 BFGS: 602 16:27:31 -843.281359 26.014179 BFGS: 603 16:27:31 -843.717082 26.141517 BFGS: 604 16:27:31 -844.156278 26.243867 BFGS: 605 16:27:32 -844.587115 26.306919 BFGS: 606 16:27:32 -845.018936 26.353036 BFGS: 607 16:27:32 -845.447552 26.374914 BFGS: 608 16:27:32 -845.875870 26.383621 BFGS: 609 16:27:33 -846.303268 26.373545 BFGS: 610 16:27:33 -846.729825 26.358120 BFGS: 611 16:27:33 -847.155473 26.322431 BFGS: 612 16:27:33 -847.579654 26.281252 BFGS: 613 16:27:33 -848.003891 26.214654 BFGS: 614 16:27:34 -848.425653 26.137093 BFGS: 615 16:27:34 -848.847482 26.034316 BFGS: 616 16:27:34 -849.266409 25.921230 BFGS: 617 16:27:34 -849.686182 25.780418 BFGS: 618 16:27:34 -850.103526 25.618573 BFGS: 619 16:27:35 -850.522050 25.428710 BFGS: 620 16:27:35 -850.937376 25.213615 BFGS: 621 16:27:35 -851.354296 24.971070 BFGS: 622 16:27:35 -851.768174 24.701149 BFGS: 623 16:27:35 -852.184192 24.396914 BFGS: 624 16:27:36 -852.597559 24.062392 BFGS: 625 16:27:36 -853.015084 23.687902 BFGS: 626 16:27:36 -853.428032 23.289591 BFGS: 627 16:27:36 -853.846219 22.839201 BFGS: 628 16:27:36 -854.259661 22.363562 BFGS: 629 16:27:37 -854.679051 21.835816 BFGS: 630 16:27:37 -855.093078 21.287423 BFGS: 631 16:27:37 -855.514752 20.681467 BFGS: 632 16:27:37 -855.929612 20.065470 BFGS: 633 16:27:37 -856.351967 19.392276 BFGS: 634 16:27:38 -856.767296 18.716665 BFGS: 635 16:27:38 -857.190588 17.985072 BFGS: 636 16:27:38 -857.607831 17.272810 BFGS: 637 16:27:38 -858.037894 16.502311 BFGS: 638 16:27:39 -858.465577 15.786278 BFGS: 639 16:27:39 -858.925889 14.998433 BFGS: 640 16:27:39 -859.413262 14.354294 BFGS: 641 16:27:39 -860.044582 13.600362 BFGS: 642 16:27:39 -860.716435 14.373504 BFGS: 643 16:27:40 -861.261601 14.012585 BFGS: 644 16:27:40 -861.918762 15.096842 BFGS: 645 16:27:40 -862.422718 15.668105 BFGS: 646 16:27:40 -863.074393 17.532975 BFGS: 647 16:27:40 -863.566456 18.530260 BFGS: 648 16:27:41 -864.018508 19.031774 BFGS: 649 16:27:41 -864.426406 18.644615 BFGS: 650 16:27:41 -864.774561 18.181551 BFGS: 651 16:27:41 -865.122007 17.528140 BFGS: 652 16:27:42 -865.413219 17.338228 BFGS: 653 16:27:42 -865.684676 16.867526 BFGS: 654 16:27:42 -865.937325 16.610380 BFGS: 655 16:27:42 -866.181197 16.161346 BFGS: 656 16:27:42 -866.420647 15.711857 BFGS: 657 16:27:43 -866.652828 15.132182 BFGS: 658 16:27:43 -866.880251 14.508252 BFGS: 659 16:27:43 -867.099175 13.795079 BFGS: 660 16:27:43 -867.309376 13.049805 BFGS: 661 16:27:43 -867.508247 12.262799 BFGS: 662 16:27:44 -867.694006 11.479459 BFGS: 663 16:27:44 -867.864897 10.703406 BFGS: 664 16:27:44 -868.018893 9.971448 BFGS: 665 16:27:44 -868.155777 9.307340 BFGS: 666 16:27:44 -868.278879 9.179381 BFGS: 667 16:27:45 -868.395099 9.442718 BFGS: 668 16:27:45 -868.511048 9.676027 BFGS: 669 16:27:45 -868.635788 9.836357 BFGS: 670 16:27:45 -868.773408 9.907168 BFGS: 671 16:27:46 -868.924661 9.829144 BFGS: 672 16:27:46 -869.085523 9.619605 BFGS: 673 16:27:46 -869.250708 10.057603 BFGS: 674 16:27:46 -869.413882 10.741640 BFGS: 675 16:27:46 -869.562946 11.059665 BFGS: 676 16:27:47 -869.687616 10.761283 BFGS: 677 16:27:47 -869.830932 9.767920 BFGS: 678 16:27:47 -869.975571 9.358241 BFGS: 679 16:27:47 -870.112088 10.120030 BFGS: 680 16:27:47 -870.256680 11.238029 BFGS: 681 16:27:48 -870.390495 12.232296 BFGS: 682 16:27:48 -870.536616 13.093563 BFGS: 683 16:27:48 -870.691491 13.719585 BFGS: 684 16:27:48 -870.851281 14.106292 BFGS: 685 16:27:48 -871.005689 14.189831 BFGS: 686 16:27:49 -871.147810 13.951405 BFGS: 687 16:27:49 -871.268030 13.515363 BFGS: 688 16:27:49 -871.380966 12.766005 BFGS: 689 16:27:49 -871.486135 12.203494 BFGS: 690 16:27:50 -871.612561 11.331521 BFGS: 691 16:27:50 -871.754620 10.795591 BFGS: 692 16:27:50 -871.929506 10.179732 BFGS: 693 16:27:50 -872.122370 9.784839 BFGS: 694 16:27:50 -872.312826 9.483869 BFGS: 695 16:27:51 -872.481548 9.375912 BFGS: 696 16:27:51 -872.617833 9.356689 BFGS: 697 16:27:51 -872.727048 9.431091 BFGS: 698 16:27:51 -872.820618 9.480889 BFGS: 699 16:27:51 -872.911532 9.479043 BFGS: 700 16:27:52 -873.009013 9.334927 BFGS: 701 16:27:52 -873.120690 9.022905 BFGS: 702 16:27:52 -873.245974 8.418187 BFGS: 703 16:27:52 -873.377082 7.398575 BFGS: 704 16:27:53 -873.453717 7.272835 BFGS: 705 16:27:53 -873.529438 7.214811 BFGS: 706 16:27:53 -873.610971 6.755462 BFGS: 707 16:27:53 -873.709554 6.293813 BFGS: 708 16:27:53 -873.821271 6.732027 BFGS: 709 16:27:54 -873.903256 6.551720 BFGS: 710 16:27:54 -873.963170 6.746980 BFGS: 711 16:27:54 -873.989490 6.252959 BFGS: 712 16:27:54 -874.019870 6.025572 BFGS: 713 16:27:55 -874.058889 5.722844 BFGS: 714 16:27:55 -874.100054 5.489999 BFGS: 715 16:27:55 -874.154959 5.255756 BFGS: 716 16:27:55 -874.217229 4.875413 BFGS: 717 16:27:55 -874.282064 4.344204 BFGS: 718 16:27:56 -874.337495 3.951224 BFGS: 719 16:27:56 -874.384752 3.799241 BFGS: 720 16:27:56 -874.424762 3.914904 BFGS: 721 16:27:56 -874.463162 3.913750 BFGS: 722 16:27:56 -874.503700 3.976072 BFGS: 723 16:27:57 -874.548563 3.948958 BFGS: 724 16:27:57 -874.602498 3.679287 BFGS: 725 16:27:57 -874.658939 3.302797 BFGS: 726 16:27:57 -874.717565 2.844350 BFGS: 727 16:27:58 -874.759342 2.560302 BFGS: 728 16:27:58 -874.787497 2.627497 BFGS: 729 16:27:58 -874.806490 2.467388 BFGS: 730 16:27:58 -874.823000 2.277010 BFGS: 731 16:27:58 -874.834412 2.186399 BFGS: 732 16:27:59 -874.843706 2.033528 BFGS: 733 16:27:59 -874.851300 1.966502 BFGS: 734 16:27:59 -874.860526 2.149758 BFGS: 735 16:27:59 -874.870305 2.426597 BFGS: 736 16:28:00 -874.880721 2.654199 BFGS: 737 16:28:00 -874.889580 2.711664 BFGS: 738 16:28:00 -874.898261 2.564312 BFGS: 739 16:28:00 -874.907164 2.295017 BFGS: 740 16:28:00 -874.916092 1.979404 BFGS: 741 16:28:01 -874.924089 1.709312 BFGS: 742 16:28:01 -874.930557 1.629810 BFGS: 743 16:28:01 -874.935541 1.477018 BFGS: 744 16:28:01 -874.939448 1.317374 BFGS: 745 16:28:01 -874.942427 1.300363 BFGS: 746 16:28:02 -874.945071 1.295010 BFGS: 747 16:28:02 -874.947382 1.303061 BFGS: 748 16:28:02 -874.949800 1.312246 BFGS: 749 16:28:02 -874.951664 1.300195 BFGS: 750 16:28:03 -874.953465 1.252920 BFGS: 751 16:28:03 -874.955249 1.178467 BFGS: 752 16:28:03 -874.957513 1.063043 BFGS: 753 16:28:03 -874.960079 0.926778 BFGS: 754 16:28:03 -874.962824 0.988007 BFGS: 755 16:28:04 -874.965644 1.101120 BFGS: 756 16:28:04 -874.968512 1.167967 BFGS: 757 16:28:04 -874.971061 1.153181 BFGS: 758 16:28:04 -874.973059 1.078308 BFGS: 759 16:28:04 -874.974600 0.992134 BFGS: 760 16:28:05 -874.976473 0.949138 BFGS: 761 16:28:05 -874.979206 0.998766 BFGS: 762 16:28:05 -874.983248 0.976960 BFGS: 763 16:28:05 -874.987165 1.030072 BFGS: 764 16:28:06 -874.989568 0.977214 BFGS: 765 16:28:06 -874.990532 0.909809 BFGS: 766 16:28:06 -874.991128 0.903726 BFGS: 767 16:28:06 -874.991655 0.872804 BFGS: 768 16:28:06 -874.992154 0.824206 BFGS: 769 16:28:07 -874.992666 0.770435 BFGS: 770 16:28:07 -874.993309 0.741665 BFGS: 771 16:28:07 -874.994393 0.722797 BFGS: 772 16:28:07 -874.996331 0.688385 BFGS: 773 16:28:08 -874.999530 0.703370 BFGS: 774 16:28:08 -875.003908 0.601224 BFGS: 775 16:28:08 -875.007654 0.605881 BFGS: 776 16:28:08 -875.009663 0.548137 BFGS: 777 16:28:08 -875.010595 0.542709 BFGS: 778 16:28:09 -875.011236 0.607134 BFGS: 779 16:28:09 -875.011835 0.646460 BFGS: 780 16:28:09 -875.012542 0.659065 BFGS: 781 16:28:09 -875.013358 0.611359 BFGS: 782 16:28:09 -875.014171 0.518566 BFGS: 783 16:28:10 -875.014794 0.401620 BFGS: 784 16:28:10 -875.015145 0.315855 BFGS: 785 16:28:10 -875.015284 0.282271 BFGS: 786 16:28:10 -875.015338 0.293027 BFGS: 787 16:28:11 -875.015371 0.305730 BFGS: 788 16:28:11 -875.015390 0.314505 BFGS: 789 16:28:11 -875.015416 0.327686 BFGS: 790 16:28:11 -875.015452 0.338970 BFGS: 791 16:28:11 -875.015573 0.365178 BFGS: 792 16:28:12 -875.015824 0.398690 BFGS: 793 16:28:12 -875.016495 0.450955 BFGS: 794 16:28:12 -875.017704 0.491156 BFGS: 795 16:28:12 -875.019301 0.477272 BFGS: 796 16:28:12 -875.020394 0.404934 BFGS: 797 16:28:13 -875.020647 0.365684 BFGS: 798 16:28:13 -875.020678 0.354532 BFGS: 799 16:28:13 -875.020686 0.351924 BFGS: 800 16:28:13 -875.020695 0.351201 BFGS: 801 16:28:14 -875.020700 0.350230 BFGS: 802 16:28:14 -875.020735 0.346407 BFGS: 803 16:28:14 -875.020800 0.335588 BFGS: 804 16:28:14 -875.021001 0.298790 BFGS: 805 16:28:14 -875.021224 0.248395 BFGS: 806 16:28:15 -875.021419 0.225197 BFGS: 807 16:28:15 -875.021473 0.202182 BFGS: 808 16:28:15 -875.021482 0.193569 BFGS: 809 16:28:15 -875.021485 0.196139 BFGS: 810 16:28:15 -875.021487 0.199122 BFGS: 811 16:28:16 -875.021488 0.199643 BFGS: 812 16:28:16 -875.021497 0.203145 BFGS: 813 16:28:16 -875.021508 0.198742 BFGS: 814 16:28:16 -875.021524 0.197284 BFGS: 815 16:28:17 -875.021603 0.182132 BFGS: 816 16:28:17 -875.021623 0.184614 BFGS: 817 16:28:17 -875.021628 0.184620 BFGS: 818 16:28:17 -875.021628 0.184116 BFGS: 819 16:28:17 -875.021628 0.183890 BFGS: 820 16:28:18 -875.021629 0.183843 BFGS: 821 16:28:18 -875.021629 0.183913 BFGS: 822 16:28:18 -875.021629 0.184072 BFGS: 823 16:28:18 -875.021630 0.184366 BFGS: 824 16:28:19 -875.021632 0.184902 BFGS: 825 16:28:19 -875.021637 0.185805 BFGS: 826 16:28:19 -875.021652 0.187222 BFGS: 827 16:28:19 -875.021683 0.194415 BFGS: 828 16:28:19 -875.021729 0.192150 BFGS: 829 16:28:20 -875.022298 0.166023 BFGS: 830 16:28:20 -875.023036 0.127652 BFGS: 831 16:28:20 -875.023823 0.101788 BFGS: 832 16:28:20 -875.024226 0.049467 BFGS: 833 16:28:20 -875.024284 0.018631 BFGS: 834 16:28:21 -875.024288 0.016236 BFGS: 835 16:28:21 -875.024289 0.016775 BFGS: 836 16:28:21 -875.024289 0.019945 BFGS: 837 16:28:21 -875.024289 0.021070 BFGS: 838 16:28:22 -875.024290 0.023989 BFGS: 839 16:28:22 -875.024290 0.024042 BFGS: 840 16:28:22 -875.024290 0.023776 BFGS: 841 16:28:22 -875.024291 0.022812 BFGS: 842 16:28:22 -875.024293 0.019841 BFGS: 843 16:28:23 -875.024297 0.015207 BFGS: 844 16:28:23 -875.024305 0.015136 BFGS: 845 16:28:23 -875.024312 0.010242 BFGS: 846 16:28:23 -875.024315 0.003448 BFGS: 847 16:28:23 -875.024316 0.001006 BFGS: 848 16:28:24 -875.024316 0.000232 BFGS: 849 16:28:24 -875.024316 0.000065 BFGS: 850 16:28:24 -875.024316 0.000014 BFGS: 851 16:28:24 -875.024316 0.000002 BFGS: 852 16:28:25 -875.024316 0.000001 BFGS: 853 16:28:25 -875.024316 0.000000 BFGS: 854 16:28:25 -875.024316 0.000000 BFGS: 855 16:28:25 -875.024316 0.000000 BFGS: 856 16:28:25 -875.024316 0.000000 Minimization converged after 856 steps. Maximum force component: 9.656084675715906e-09 eV/Angstrom Maximum stress component: 9.247139815037945e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', '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 = [[0.72756822 0.01178312 0.90520896] [0.27243178 0.98821688 0.09479104] [0.7778329 0.75501608 0.59287674] [0.2221671 0.24498392 0.40712326] [0.44829842 0.59737587 0.78665837] [0.55170158 0.40262413 0.21334163] [0.41066287 0.09159474 0.77742442] [0.58933713 0.90840526 0.22257558] [0.57245726 0.8408848 0.8557048 ] [0.42754274 0.1591152 0.1442952 ] [0.19561139 0.27385722 0.68903403] [0.80438861 0.72614278 0.31096597] [0.41686817 0.45983583 0.76749418] [0.58313183 0.54016417 0.23250582] [0.46599524 0.71766923 0.64187642] [0.53400476 0.28233077 0.35812358] [0.23474945 0.96702136 0.79349044] [0.76525055 0.03297864 0.20650956] [0.46479763 0.30619409 0.59455076] [0.53520237 0.69380591 0.40544924] [0.7177265 0.46339167 0.93583502] [0.2822735 0.53660833 0.06416498] [0.13020713 0.44977162 0.85620003] [0.86979287 0.55022838 0.14379997] [0.78400989 0.33387734 0.65321327] [0.21599011 0.66612266 0.34678673] [0.13680207 0.80857203 0.62687358] [0.86319793 0.19142797 0.37312642]] cellpar = Cell([[3.016952849841724, 1.426837726886821, -0.6555744910372169], [1.5057375128306778, 3.184931679296885, 0.41718784667260206], [2.2007051251252254, 0.05546772902571202, 3.641465011071426]]) forces = [[-2.85847652e-09 -2.33917993e-09 2.03971062e-09] [ 2.85847652e-09 2.33917993e-09 -2.03971062e-09] [ 8.39494717e-09 -9.65608468e-09 5.80547465e-10] [-8.39494717e-09 9.65608468e-09 -5.80547465e-10] [ 1.86840856e-09 7.29215660e-09 6.82233090e-09] [-1.86840856e-09 -7.29215660e-09 -6.82233090e-09] [ 2.47500507e-09 -3.06989470e-09 -4.17587006e-09] [-2.47500507e-09 3.06989470e-09 4.17587006e-09] [-8.77523876e-10 3.63511700e-09 -6.29296163e-10] [ 8.77523876e-10 -3.63511700e-09 6.29296163e-10] [-1.39804792e-09 -1.05482628e-09 1.53872426e-09] [ 1.39804792e-09 1.05482628e-09 -1.53872426e-09] [-3.21792632e-09 1.20712907e-09 -2.44541149e-09] [ 3.21792632e-09 -1.20712907e-09 2.44541149e-09] [-3.18382649e-09 7.26939374e-09 2.05146319e-09] [ 3.18382649e-09 -7.26939374e-09 -2.05146319e-09] [ 9.23586755e-09 -3.57468599e-09 -5.81526118e-09] [-9.23586755e-09 3.57468599e-09 5.81526118e-09] [-7.02946938e-10 -4.46520906e-09 1.59307238e-09] [ 7.02946938e-10 4.46520906e-09 -1.59307238e-09] [ 2.30412549e-09 1.70451584e-09 1.03620218e-09] [-2.30412549e-09 -1.70451584e-09 -1.03620218e-09] [ 6.45703564e-10 3.33343265e-09 -3.65990223e-09] [-6.45703564e-10 -3.33343265e-09 3.65990223e-09] [ 2.15310511e-09 -4.86648646e-09 -4.26730273e-09] [-2.15310511e-09 4.86648646e-09 4.26730273e-09] [ 1.42727563e-10 -1.45821194e-09 -1.21558190e-09] [-1.42727563e-10 1.45821194e-09 1.21558190e-09]] stress = [-2.83887621e-11 9.24713982e-10 4.95732251e-10 3.61116456e-10 -1.49341228e-10 3.01859717e-10] energy per atom = -31.250868426886946 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1