element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: AB4C2D_oC192_20_ab2c_12c_6c_ab2c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2', 'y3', 'y4', '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', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24', 'x25', 'y25', 'z25', 'x26', 'y26', 'z26'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.9983', '1.0024822', '1.4757463', '0.43769216', '0.55293409', '0.93640557', '0.052926121', '0.67550648', '0.86768521', '0.82516119', '0.63212452', '0.67533738', '0.075087546', '0.17555725', '0.06065847', '0.17299177', '0.11918795', '0.99347024', '0.088270722', '0.56022009', '0.82405737', '0.92327126', '0.25316415', '0.18069406', '0.9894404', '0.68105148', '0.74648205', '0.73970455', '0.27384559', '0.021638157', '0.084747781', '0.52204531', '0.72699561', '0.83538981', '0.5047003', '0.80315372', '0.10040511', '0.80327978', '0.99520741', '0.85025734', '0.50072974', '0.67077152', '0.16563054', '0.67037281', '0.99850103', '0.91557593', '0.5073911', '0.11933206', '0.33823825', '0.7246374', '0.8236842', '0.75968049', '0.67608001', '0.72434936', '0.009551113', '0.71835697', '0.9648405', '0.86620436', '0.53507918', '0.71842835', '0.11621154', '0.55809727', '0.821128', '0.85855651', '0.17876236', '0.058128231', '0.10881464', '0.37717819', '0.040045655', '0.93522061', '0.45931341', '0.37703548', '0.18539849'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.43769216 0. 0. ] [0. 0.93640557 0.25 ] [0.67550648 0.86768521 0.82516119] [0.63212452 0.67533738 0.07508755] [0.17555725 0.06065847 0.17299177] [0.11918795 0.99347024 0.08827072] [0.56022009 0.82405737 0.92327126] [0.25316415 0.18069406 0.9894404 ] [0.68105148 0.74648205 0.73970455] [0.27384559 0.02163816 0.08474778] [0.52204531 0.72699561 0.83538981] [0.5047003 0.80315372 0.10040511] [0.80327978 0.99520741 0.85025734] [0.50072974 0.67077152 0.16563054] [0.67037281 0.99850103 0.91557593] [0.5073911 0.11933206 0.33823825] [0.7246374 0.8236842 0.75968049] [0.67608001 0.72434936 0.00955111] [0.71835697 0.9648405 0.86620436] [0.53507918 0.71842835 0.11621154] [0.55809727 0.821128 0.85855651] [0.17876236 0.05812823 0.10881464] [0.55293409 0. 0. ] [0. 0.05292612 0.25 ] [0.37717819 0.04004565 0.93522061] [0.45931341 0.37703548 0.18539849]] spacegroup = 20 cell = [[10.9983, 0, 0], [0, 11.0256, 0], [0, 0, 16.2307]] ========================================= Step Time Energy fmax BFGS: 0 19:53:45 -754.745701 33.452905 BFGS: 1 19:53:45 -769.759489 7.119755 BFGS: 2 19:53:47 -774.031457 11.300928 BFGS: 3 19:53:48 -784.539875 9.134341 BFGS: 4 19:53:50 -791.250554 8.218977 BFGS: 5 19:53:52 -793.727845 10.201031 BFGS: 6 19:53:54 -767.283463 31.695437 BFGS: 7 19:53:55 -783.093003 37.534746 BFGS: 8 19:53:56 -787.762924 25.287224 BFGS: 9 19:53:57 -792.273417 10.152324 BFGS: 10 19:53:58 -795.846083 10.020178 BFGS: 11 19:53:59 -792.409437 43.893504 BFGS: 12 19:54:00 -799.700524 8.816923 BFGS: 13 19:54:01 -799.194512 9.865713 BFGS: 14 19:54:02 -798.790171 10.171134 BFGS: 15 19:54:04 -801.557277 4.835016 BFGS: 16 19:54:05 -802.933357 6.829746 BFGS: 17 19:54:05 -804.610327 5.598128 BFGS: 18 19:54:06 -804.025045 9.145009 BFGS: 19 19:54:07 -805.282229 4.436175 BFGS: 20 19:54:08 -805.966983 4.821496 BFGS: 21 19:54:09 -806.622561 1.862071 BFGS: 22 19:54:10 -807.202319 1.963259 BFGS: 23 19:54:11 -807.916943 1.246507 BFGS: 24 19:54:12 -808.720695 1.764348 BFGS: 25 19:54:13 -809.107424 2.086012 BFGS: 26 19:54:14 -809.394992 1.597825 BFGS: 27 19:54:14 -809.704652 1.497431 BFGS: 28 19:54:15 -809.963410 1.996688 BFGS: 29 19:54:16 -810.133219 2.205748 BFGS: 30 19:54:17 -810.339939 1.386726 BFGS: 31 19:54:18 -810.499385 1.539507 BFGS: 32 19:54:19 -810.654450 0.636010 BFGS: 33 19:54:20 -810.773436 0.649892 BFGS: 34 19:54:20 -810.863124 0.727934 BFGS: 35 19:54:23 -810.940260 0.766802 BFGS: 36 19:54:24 -811.043633 0.939609 BFGS: 37 19:54:26 -811.123919 0.673295 BFGS: 38 19:54:28 -811.186989 0.510653 BFGS: 39 19:54:29 -811.232940 0.430579 BFGS: 40 19:54:30 -811.270995 0.275999 BFGS: 41 19:54:31 -811.330742 0.338671 BFGS: 42 19:54:32 -811.385556 0.271416 BFGS: 43 19:54:33 -811.433406 0.290006 BFGS: 44 19:54:33 -811.503596 0.317614 BFGS: 45 19:54:34 -811.532113 0.312673 BFGS: 46 19:54:35 -811.552038 0.287307 BFGS: 47 19:54:36 -811.540423 0.305157 BFGS: 48 19:54:37 -811.592801 0.355160 BFGS: 49 19:54:37 -811.623679 0.376080 BFGS: 50 19:54:38 -811.667546 0.328598 BFGS: 51 19:54:39 -811.703534 0.330685 BFGS: 52 19:54:40 -811.755996 0.363036 BFGS: 53 19:54:41 -811.790347 0.400445 BFGS: 54 19:54:42 -811.831120 0.417524 BFGS: 55 19:54:42 -811.864923 0.412720 BFGS: 56 19:54:43 -811.884413 0.392074 BFGS: 57 19:54:44 -811.909285 0.356075 BFGS: 58 19:54:45 -811.934163 0.307773 BFGS: 59 19:54:45 -811.956461 0.249520 BFGS: 60 19:54:46 -811.976745 0.236737 BFGS: 61 19:54:47 -811.998546 0.223030 BFGS: 62 19:54:48 -812.017072 0.208992 BFGS: 63 19:54:49 -812.036302 0.194164 BFGS: 64 19:54:50 -812.056441 0.297183 BFGS: 65 19:54:51 -812.080826 0.403783 BFGS: 66 19:54:52 -812.105504 0.483374 BFGS: 67 19:54:54 -812.133738 0.512947 BFGS: 68 19:54:55 -812.150254 0.424353 BFGS: 69 19:54:56 -812.170236 0.213398 BFGS: 70 19:54:57 -812.180261 0.182722 BFGS: 71 19:54:58 -812.190104 0.232951 BFGS: 72 19:54:58 -812.202881 0.258942 BFGS: 73 19:54:59 -812.214093 0.268816 BFGS: 74 19:54:59 -812.224286 0.300378 BFGS: 75 19:55:00 -812.234475 0.318403 BFGS: 76 19:55:01 -812.244475 0.322446 BFGS: 77 19:55:01 -812.254916 0.323562 BFGS: 78 19:55:02 -812.262834 0.316861 BFGS: 79 19:55:02 -812.273680 0.306461 BFGS: 80 19:55:03 -812.284536 0.290415 BFGS: 81 19:55:03 -812.295602 0.270110 BFGS: 82 19:55:04 -812.307336 0.245051 BFGS: 83 19:55:05 -812.318369 0.215539 BFGS: 84 19:55:06 -812.329308 0.181701 BFGS: 85 19:55:07 -812.340046 0.143310 BFGS: 86 19:55:07 -812.350517 0.137658 BFGS: 87 19:55:08 -812.360127 0.176031 BFGS: 88 19:55:09 -812.370181 0.212291 BFGS: 89 19:55:10 -812.380274 0.245358 BFGS: 90 19:55:10 -812.390876 0.271156 BFGS: 91 19:55:11 -812.402945 0.284428 BFGS: 92 19:55:12 -812.417794 0.277172 BFGS: 93 19:55:13 -812.436549 0.291498 BFGS: 94 19:55:14 -812.457165 0.270066 BFGS: 95 19:55:15 -812.476060 0.252353 BFGS: 96 19:55:15 -812.492548 0.241846 BFGS: 97 19:55:17 -812.507372 0.230223 BFGS: 98 19:55:18 -812.521861 0.219526 BFGS: 99 19:55:18 -812.535099 0.210035 BFGS: 100 19:55:19 -812.548059 0.201548 BFGS: 101 19:55:20 -812.560865 0.193733 BFGS: 102 19:55:21 -812.574280 0.186511 BFGS: 103 19:55:22 -812.587024 0.179652 BFGS: 104 19:55:23 -812.599833 0.176037 BFGS: 105 19:55:24 -812.612688 0.175047 BFGS: 106 19:55:25 -812.625617 0.174104 BFGS: 107 19:55:25 -812.639288 0.173200 BFGS: 108 19:55:26 -812.652354 0.172324 BFGS: 109 19:55:27 -812.665624 0.170968 BFGS: 110 19:55:28 -812.679517 0.170167 BFGS: 111 19:55:29 -812.702222 0.169444 BFGS: 112 19:55:29 -812.715541 0.169856 BFGS: 113 19:55:30 -812.728886 0.168787 BFGS: 114 19:55:30 -812.742382 0.167952 BFGS: 115 19:55:31 -812.760696 0.166872 BFGS: 116 19:55:31 -812.774885 0.168738 BFGS: 117 19:55:32 -812.788618 0.174379 BFGS: 118 19:55:33 -812.811325 0.178011 BFGS: 119 19:55:34 -812.829421 0.184127 BFGS: 120 19:55:35 -812.843166 0.188378 BFGS: 121 19:55:35 -812.857027 0.192741 BFGS: 122 19:55:36 -812.870942 0.196901 BFGS: 123 19:55:37 -812.887584 0.200935 BFGS: 124 19:55:38 -812.901570 0.204712 BFGS: 125 19:55:38 -812.915647 0.208351 BFGS: 126 19:55:39 -812.929764 0.211817 BFGS: 127 19:55:40 -812.943932 0.215195 BFGS: 128 19:55:40 -812.960091 0.218402 BFGS: 129 19:55:41 -812.974322 0.221748 BFGS: 130 19:55:41 -812.989904 0.224433 BFGS: 131 19:55:42 -813.004185 0.226735 BFGS: 132 19:55:43 -813.018597 0.229717 BFGS: 133 19:55:44 -813.035150 0.232223 BFGS: 134 19:55:45 -813.048679 0.242687 BFGS: 135 19:55:46 -813.061686 0.246091 BFGS: 136 19:55:48 -813.074606 0.248775 BFGS: 137 19:55:49 -813.089896 0.250901 BFGS: 138 19:55:50 -813.103840 0.254954 BFGS: 139 19:55:51 -813.115737 0.259112 BFGS: 140 19:55:51 -813.127575 0.261818 BFGS: 141 19:55:52 -813.139361 0.264029 BFGS: 142 19:55:53 -813.151056 0.265622 BFGS: 143 19:55:54 -813.162684 0.266714 BFGS: 144 19:55:54 -813.175511 0.267701 BFGS: 145 19:55:55 -813.187011 0.268021 BFGS: 146 19:55:56 -813.198469 0.268227 BFGS: 147 19:55:57 -813.209887 0.268303 BFGS: 148 19:55:58 -813.221265 0.268236 BFGS: 149 19:56:00 -813.232607 0.268032 BFGS: 150 19:56:00 -813.359655 0.267948 BFGS: 151 19:56:01 -813.374752 0.265117 BFGS: 152 19:56:02 -813.392550 0.262947 BFGS: 153 19:56:03 -813.408946 0.260051 BFGS: 154 19:56:04 -813.420938 0.258196 BFGS: 155 19:56:05 -813.432640 0.255988 BFGS: 156 19:56:06 -813.444288 0.253936 BFGS: 157 19:56:06 -813.455818 0.251947 BFGS: 158 19:56:07 -813.480444 0.247526 BFGS: 159 19:56:08 -813.491951 0.245744 BFGS: 160 19:56:09 -813.387895 0.244078 BFGS: 161 19:56:09 -813.399207 0.242659 BFGS: 162 19:56:10 -813.410429 0.241085 BFGS: 163 19:56:11 -813.421593 0.239555 BFGS: 164 19:56:12 -813.435222 0.237875 BFGS: 165 19:56:12 -813.446420 0.236568 BFGS: 166 19:56:13 -813.461797 0.235151 BFGS: 167 19:56:14 -813.473000 0.234586 BFGS: 168 19:56:15 -813.484034 0.233120 BFGS: 169 19:56:15 -813.495060 0.231531 BFGS: 170 19:56:17 -813.506040 0.229882 BFGS: 171 19:56:17 -813.517032 0.228015 BFGS: 172 19:56:18 -813.533225 0.226302 BFGS: 173 19:56:19 -813.544136 0.224244 BFGS: 174 19:56:20 -813.555020 0.222491 BFGS: 175 19:56:21 -813.568318 0.220675 BFGS: 176 19:56:22 -813.590225 0.218516 BFGS: 177 19:56:22 -813.606794 0.216328 BFGS: 178 19:56:23 -813.617771 0.214497 BFGS: 179 19:56:24 -813.634286 0.212653 BFGS: 180 19:56:25 -813.645029 0.210197 BFGS: 181 19:56:26 -813.655840 0.207961 BFGS: 182 19:56:27 -813.666642 0.205697 BFGS: 183 19:56:28 -813.677382 0.203363 BFGS: 184 19:56:29 -813.688165 0.200936 BFGS: 185 19:56:30 -813.698935 0.198437 BFGS: 186 19:56:31 -813.715204 0.196825 BFGS: 187 19:56:31 -813.725832 0.193712 BFGS: 188 19:56:32 -813.744092 0.190725 BFGS: 189 19:56:33 -813.747141 0.189290 BFGS: 190 19:56:34 -813.757772 0.184993 BFGS: 191 19:56:35 -813.775992 0.181703 BFGS: 192 19:56:36 -813.779021 0.179821 BFGS: 193 19:56:37 -813.789609 0.175440 BFGS: 194 19:56:38 -813.815043 0.171843 BFGS: 195 19:56:39 -813.818090 0.168335 BFGS: 196 19:56:40 -813.836240 0.163504 BFGS: 197 19:56:41 -813.839198 0.160796 BFGS: 198 19:56:42 -813.965766 0.202116 BFGS: 199 19:56:43 -813.988417 0.205496 BFGS: 200 19:56:44 -813.999245 0.207033 BFGS: 201 19:56:45 -814.017467 0.208480 BFGS: 202 19:56:46 -814.028086 0.209473 BFGS: 203 19:56:47 -814.045958 0.210688 BFGS: 204 19:56:48 -814.056524 0.211273 BFGS: 205 19:56:49 -814.067024 0.211730 BFGS: 206 19:56:50 -814.080247 0.211586 BFGS: 207 19:56:51 -814.083245 0.211875 BFGS: 208 19:56:52 -814.105454 0.211743 BFGS: 209 19:56:53 -814.115735 0.211752 BFGS: 210 19:56:54 -814.119107 0.211222 BFGS: 211 19:56:54 -814.136726 0.210798 BFGS: 212 19:56:55 -814.139725 0.210120 BFGS: 213 19:56:56 -814.261272 0.194398 BFGS: 214 19:56:58 -814.351989 0.435795 BFGS: 215 19:56:59 -814.391244 0.254010 BFGS: 216 19:56:59 -814.425083 0.221550 BFGS: 217 19:57:01 -814.459273 0.232040 BFGS: 218 19:57:01 -814.494299 0.252138 BFGS: 219 19:57:02 -814.511922 0.270815 BFGS: 220 19:57:03 -814.528549 0.292667 BFGS: 221 19:57:04 -814.544135 0.308113 BFGS: 222 19:57:04 -814.560806 0.319724 BFGS: 223 19:57:05 -814.574150 0.328817 BFGS: 224 19:57:06 -814.595457 0.336986 BFGS: 225 19:57:07 -814.606471 0.343711 BFGS: 226 19:57:08 -814.620241 0.349102 BFGS: 227 19:57:08 -814.632934 0.352774 BFGS: 228 19:57:09 -814.646140 0.355143 BFGS: 229 19:57:09 -814.660764 0.356120 BFGS: 230 19:57:10 -814.672393 0.357873 BFGS: 231 19:57:11 -814.683920 0.356475 BFGS: 232 19:57:12 -814.695345 0.354537 BFGS: 233 19:57:14 -814.706678 0.351502 BFGS: 234 19:57:15 -814.717922 0.347671 BFGS: 235 19:57:16 -814.737469 0.343077 BFGS: 236 19:57:17 -814.748511 0.338080 BFGS: 237 19:57:18 -814.759470 0.330197 BFGS: 238 19:57:19 -814.770365 0.323970 BFGS: 239 19:57:20 -814.781178 0.317070 BFGS: 240 19:57:21 -814.791912 0.309836 BFGS: 241 19:57:22 -814.802542 0.302215 BFGS: 242 19:57:23 -814.813095 0.293431 BFGS: 243 19:57:24 -814.823589 0.287577 BFGS: 244 19:57:25 -814.834000 0.291717 BFGS: 245 19:57:26 -814.844336 0.295491 BFGS: 246 19:57:27 -814.854597 0.298831 BFGS: 247 19:57:28 -814.864784 0.301736 BFGS: 248 19:57:29 -814.874900 0.304195 BFGS: 249 19:57:30 -814.884946 0.306208 BFGS: 250 19:57:31 -814.894922 0.307772 BFGS: 251 19:57:32 -814.904831 0.308888 BFGS: 252 19:57:33 -814.914672 0.309554 BFGS: 253 19:57:34 -814.924447 0.309769 BFGS: 254 19:57:34 -814.941019 0.309742 BFGS: 255 19:57:35 -814.950750 0.309471 BFGS: 256 19:57:37 -814.960379 0.308207 BFGS: 257 19:57:38 -814.969953 0.306700 BFGS: 258 19:57:39 -814.976811 0.304460 BFGS: 259 19:57:39 -814.986278 0.302268 BFGS: 260 19:57:40 -814.995640 0.299335 BFGS: 261 19:57:41 -815.004964 0.296040 BFGS: 262 19:57:42 -815.014181 0.292323 BFGS: 263 19:57:43 -815.023327 0.288244 BFGS: 264 19:57:44 -815.032400 0.283700 BFGS: 265 19:57:45 -815.041415 0.278703 BFGS: 266 19:57:46 -815.050772 0.273737 BFGS: 267 19:57:47 -815.059634 0.267792 BFGS: 268 19:57:48 -815.072951 0.261309 BFGS: 269 19:57:49 -815.086175 0.254829 BFGS: 270 19:57:50 -815.094727 0.248661 BFGS: 271 19:57:51 -815.103210 0.241860 BFGS: 272 19:57:52 -815.111642 0.234653 BFGS: 273 19:57:53 -815.125562 0.227011 BFGS: 274 19:57:54 -815.133846 0.219267 BFGS: 275 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-816.850662 0.056218 BFGS: 6646 21:08:34 -816.842706 0.078827 BFGS: 6647 21:08:34 -816.831147 0.128660 BFGS: 6648 21:08:35 -816.851135 0.054484 BFGS: 6649 21:08:35 -816.850657 0.056254 BFGS: 6650 21:08:36 -816.828812 0.096745 BFGS: 6651 21:08:37 -816.843789 0.071182 BFGS: 6652 21:08:37 -816.851143 0.054312 BFGS: 6653 21:08:38 -816.850659 0.056208 BFGS: 6654 21:08:39 -816.842703 0.078847 BFGS: 6655 21:08:39 -816.843790 0.071233 BFGS: 6656 21:08:40 -816.851147 0.054288 BFGS: 6657 21:08:41 -816.850660 0.056207 BFGS: 6658 21:08:41 -816.843951 0.130452 BFGS: 6659 21:08:42 -816.829900 0.091688 BFGS: 6660 21:08:42 -816.851131 0.054315 BFGS: 6661 21:08:43 -816.850659 0.056177 BFGS: 6662 21:08:43 -816.828811 0.096764 BFGS: 6663 21:08:44 -816.843789 0.071142 BFGS: 6664 21:08:44 -816.851141 0.054258 BFGS: 6665 21:08:45 -816.850660 0.056190 BFGS: 6666 21:08:45 -816.842703 0.078869 BFGS: 6667 21:08:46 -816.843790 0.071157 BFGS: 6668 21:08:46 -816.851145 0.054235 BFGS: 6669 21:08:47 -816.850660 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-816.843799 0.071132 BFGS: 6792 21:09:45 -816.851154 0.054248 BFGS: 6793 21:09:45 -816.850667 0.056183 BFGS: 6794 21:09:46 -816.842712 0.078794 BFGS: 6795 21:09:46 -816.845048 0.129098 BFGS: 6796 21:09:47 -816.851144 0.054511 BFGS: 6797 21:09:48 -816.850663 0.056257 BFGS: 6798 21:09:48 -816.828822 0.096724 BFGS: 6799 21:09:49 -816.843800 0.071190 BFGS: 6800 21:09:49 -816.851149 0.054319 BFGS: 6801 21:09:50 -816.850666 0.056208 BFGS: 6802 21:09:50 -816.843959 0.130452 BFGS: 6803 21:09:51 -816.843800 0.071380 BFGS: 6804 21:09:51 -816.851159 0.054453 BFGS: 6805 21:09:51 -816.850668 0.056205 BFGS: 6806 21:09:51 -816.828825 0.096714 BFGS: 6807 21:09:52 -816.843800 0.071310 BFGS: 6808 21:09:53 -816.851167 0.054340 BFGS: 6809 21:09:53 -816.850670 0.056211 BFGS: 6810 21:09:53 -816.842716 0.078728 BFGS: 6811 21:09:54 -816.829910 0.091688 BFGS: 6812 21:09:55 -816.851157 0.054240 BFGS: 6813 21:09:56 -816.850669 0.056168 BFGS: 6814 21:09:56 -816.842714 0.078771 BFGS: 6815 21:09:57 -816.843800 0.071129 BFGS: 6816 21:09:58 -816.851161 0.054252 BFGS: 6817 21:09:58 -816.850669 0.056179 BFGS: 6818 21:09:59 -816.843962 0.130444 BFGS: 6819 21:09:59 -816.843801 0.071220 BFGS: 6820 21:09:59 -816.851161 0.054380 BFGS: 6821 21:10:00 -816.850669 0.056186 BFGS: 6822 21:10:00 -816.842716 0.078913 BFGS: 6823 21:10:01 -816.843802 0.071183 BFGS: 6824 21:10:01 -816.837267 0.084255 BFGS: 6825 21:10:02 -816.850670 0.056182 BFGS: 6826 21:10:02 -816.842720 0.078873 BFGS: 6827 21:10:03 -816.845052 0.129093 BFGS: 6828 21:10:03 -816.851135 0.054432 BFGS: 6829 21:10:04 -816.850662 0.056248 BFGS: 6830 21:10:05 -816.828822 0.096757 BFGS: 6831 21:10:05 -816.829911 0.091674 BFGS: 6832 21:10:05 -816.851127 0.054213 BFGS: 6833 21:10:06 -816.850665 0.056164 BFGS: 6834 21:10:06 -816.828820 0.096773 BFGS: 6835 21:10:07 -816.843801 0.071123 BFGS: 6836 21:10:07 -816.851137 0.054222 BFGS: 6837 21:10:07 -816.850666 0.056174 BFGS: 6838 21:10:08 -816.842711 0.078857 BFGS: 6839 21:10:08 -816.843802 0.071156 BFGS: 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6913 21:10:41 -816.850672 0.056184 BFGS: 6914 21:10:41 -816.842720 0.078836 BFGS: 6915 21:10:42 -816.829917 0.091691 BFGS: 6916 21:10:42 -816.851147 0.054179 BFGS: 6917 21:10:42 -816.850671 0.056144 BFGS: 6918 21:10:43 -816.828828 0.096728 BFGS: 6919 21:10:43 -816.845055 0.129098 BFGS: 6920 21:10:44 -816.851137 0.054472 BFGS: 6921 21:10:44 -816.850667 0.056234 BFGS: 6922 21:10:45 -816.828827 0.096713 BFGS: 6923 21:10:46 -816.843807 0.071079 BFGS: 6924 21:10:46 -816.851144 0.054268 BFGS: 6925 21:10:46 -816.850670 0.056182 BFGS: 6926 21:10:47 -816.843964 0.130453 BFGS: 6927 21:10:47 -816.843808 0.071117 BFGS: 6928 21:10:48 -816.851151 0.054365 BFGS: 6929 21:10:48 -816.850671 0.056182 BFGS: 6930 21:10:48 -816.842719 0.078792 BFGS: 6931 21:10:49 -816.843808 0.071231 BFGS: 6932 21:10:49 -816.851160 0.054292 BFGS: 6933 21:10:49 -816.850673 0.056183 BFGS: 6934 21:10:50 -816.842721 0.078778 BFGS: 6935 21:10:51 -816.829918 0.091670 BFGS: 6936 21:10:51 -816.851146 0.054188 BFGS: 6937 21:10:52 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-816.842722 0.078756 BFGS: 7011 21:11:25 -816.843813 0.071110 BFGS: 7012 21:11:25 -816.851159 0.054255 BFGS: 7013 21:11:26 -816.850676 0.056174 BFGS: 7014 21:11:26 -816.842725 0.078738 BFGS: 7015 21:11:27 -816.843814 0.071197 BFGS: 7016 21:11:27 -816.851166 0.054272 BFGS: 7017 21:11:28 -816.850677 0.056173 BFGS: 7018 21:11:28 -816.842727 0.078739 BFGS: 7019 21:11:29 -816.829923 0.091652 BFGS: 7020 21:11:29 -816.851152 0.054186 BFGS: 7021 21:11:30 -816.850676 0.056135 BFGS: 7022 21:11:30 -816.830081 0.129992 BFGS: 7023 21:11:30 -816.843814 0.071023 BFGS: 7024 21:11:31 -816.851155 0.054309 BFGS: 7025 21:11:31 -816.850676 0.056152 BFGS: 7026 21:11:32 -816.842725 0.078757 BFGS: 7027 21:11:32 -816.843815 0.071080 BFGS: 7028 21:11:33 -816.851163 0.054228 BFGS: 7029 21:11:33 -816.850677 0.056156 BFGS: 7030 21:11:34 -816.842727 0.078743 BFGS: 7031 21:11:34 -816.845064 0.129081 BFGS: 7032 21:11:35 -816.851155 0.054485 BFGS: 7033 21:11:35 -816.850674 0.056230 BFGS: 7034 21:11:36 -816.828837 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-816.843818 0.071014 BFGS: 7084 21:11:55 -816.851152 0.054251 BFGS: 7085 21:11:55 -816.850678 0.056149 BFGS: 7086 21:11:55 -816.843973 0.130437 BFGS: 7087 21:11:56 -816.843819 0.071023 BFGS: 7088 21:11:56 -816.851153 0.054313 BFGS: 7089 21:11:56 -816.850678 0.056152 BFGS: 7090 21:11:57 -816.842727 0.078900 BFGS: 7091 21:11:57 -816.843819 0.071037 BFGS: 7092 21:11:57 -816.837260 0.084436 BFGS: 7093 21:11:58 -816.850679 0.056147 BFGS: 7094 21:11:58 -816.842732 0.078812 BFGS: 7095 21:11:59 -816.843820 0.071053 BFGS: 7096 21:11:59 -816.851142 0.054143 BFGS: 7097 21:11:59 -816.850676 0.056142 BFGS: 7098 21:12:00 -816.828837 0.096687 BFGS: 7099 21:12:00 -816.829928 0.091621 BFGS: 7100 21:12:00 -816.851133 0.054126 BFGS: 7101 21:12:00 -816.850676 0.056118 BFGS: 7102 21:12:01 -816.828835 0.096695 BFGS: 7103 21:12:01 -816.845067 0.129098 BFGS: 7104 21:12:01 -816.851130 0.054411 BFGS: 7105 21:12:01 -816.850673 0.056204 BFGS: 7106 21:12:02 -816.828834 0.096697 BFGS: 7107 21:12:02 -816.843819 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7278 21:13:16 -816.828849 0.096658 BFGS: 7279 21:13:16 -816.843830 0.070964 BFGS: 7280 21:13:17 -816.851160 0.054174 BFGS: 7281 21:13:17 -816.850687 0.056128 BFGS: 7282 21:13:18 -816.842739 0.078669 BFGS: 7283 21:13:18 -816.843831 0.071003 BFGS: 7284 21:13:19 -816.851167 0.054191 BFGS: 7285 21:13:19 -816.850688 0.056130 BFGS: 7286 21:13:19 -816.843987 0.130433 BFGS: 7287 21:13:20 -816.843832 0.071118 BFGS: 7288 21:13:20 -816.851172 0.054331 BFGS: 7289 21:13:21 -816.850689 0.056134 BFGS: 7290 21:13:21 -816.842741 0.078971 BFGS: 7291 21:13:22 -816.843832 0.070980 BFGS: 7292 21:13:22 -816.837273 0.084353 BFGS: 7293 21:13:23 -816.836796 0.076256 BFGS: 7294 21:13:23 -816.842738 0.078655 BFGS: 7295 21:13:24 -816.845079 0.129088 BFGS: 7296 21:13:24 -816.851164 0.054432 BFGS: 7297 21:13:25 -816.850687 0.056187 BFGS: 7298 21:13:25 -816.842740 0.078647 BFGS: 7299 21:13:26 -816.843833 0.070946 BFGS: 7300 21:13:26 -816.851168 0.054229 BFGS: 7301 21:13:27 -816.850688 0.056136 BFGS: 7302 21:13:27 -816.842741 0.078642 BFGS: 7303 21:13:28 -816.843833 0.070999 BFGS: 7304 21:13:28 -816.851170 0.054214 BFGS: 7305 21:13:29 -816.850689 0.056135 BFGS: 7306 21:13:29 -816.843989 0.130430 BFGS: 7307 21:13:30 -816.843833 0.071137 BFGS: 7308 21:13:30 -816.851174 0.054350 BFGS: 7309 21:13:31 -816.850690 0.056138 BFGS: 7310 21:13:32 -816.842743 0.078818 BFGS: 7311 21:13:32 -816.843833 0.071031 BFGS: 7312 21:13:33 -816.837279 0.084467 BFGS: 7313 21:13:33 -816.850690 0.056137 BFGS: 7314 21:13:34 -816.842748 0.078602 BFGS: 7315 21:13:34 -816.829944 0.091599 BFGS: 7316 21:13:35 -816.851148 0.054111 BFGS: 7317 21:13:35 -816.850686 0.056090 BFGS: 7318 21:13:35 -816.828849 0.096694 BFGS: 7319 21:13:36 -816.845081 0.129076 BFGS: 7320 21:13:37 -816.851142 0.054409 BFGS: 7321 21:13:37 -816.850683 0.056184 BFGS: 7322 21:13:37 -816.828848 0.096653 BFGS: 7323 21:13:38 -816.843833 0.070988 BFGS: 7324 21:13:39 -816.851151 0.054210 BFGS: 7325 21:13:39 -816.850687 0.056128 BFGS: 7326 21:13:40 -816.842738 0.078743 BFGS: 7327 21:13:40 -816.843834 0.071006 BFGS: 7328 21:13:41 -816.851157 0.054175 BFGS: 7329 21:13:41 -816.850688 0.056125 BFGS: 7330 21:13:42 -816.843987 0.130429 BFGS: 7331 21:13:43 -816.843834 0.071069 BFGS: 7332 21:13:43 -816.851160 0.054287 BFGS: 7333 21:13:44 -816.850688 0.056128 BFGS: 7334 21:13:44 -816.828852 0.096698 BFGS: 7335 21:13:45 -816.843834 0.071143 BFGS: 7336 21:13:45 -816.851168 0.054237 BFGS: 7337 21:13:45 -816.850690 0.056134 BFGS: 7338 21:13:45 -816.842743 0.078671 BFGS: 7339 21:13:45 -816.831193 0.128620 BFGS: 7340 21:13:46 -816.851147 0.054385 BFGS: 7341 21:13:46 -816.850685 0.056173 BFGS: 7342 21:13:46 -816.828850 0.096645 BFGS: 7343 21:13:46 -816.843835 0.070933 BFGS: 7344 21:13:46 -816.851156 0.054205 BFGS: 7345 21:13:46 -816.850688 0.056124 BFGS: 7346 21:13:47 -816.842740 0.078685 BFGS: 7347 21:13:47 -816.843835 0.070967 BFGS: 7348 21:13:47 -816.851160 0.054181 BFGS: 7349 21:13:47 -816.850689 0.056122 BFGS: 7350 21:13:47 -816.843988 0.130430 BFGS: 7351 21:13:47 -816.843836 0.071021 BFGS: 7352 21:13:48 -816.851163 0.054293 BFGS: 7353 21:13:48 -816.850690 0.056126 BFGS: 7354 21:13:48 -816.842743 0.078798 BFGS: 7355 21:13:48 -816.843836 0.071023 BFGS: 7356 21:13:48 -816.851166 0.054180 BFGS: 7357 21:13:49 -816.850690 0.056129 BFGS: 7358 21:13:49 -816.842744 0.078894 BFGS: 7359 21:13:49 -816.843836 0.070996 BFGS: 7360 21:13:49 -816.837268 0.084514 BFGS: 7361 21:13:49 -816.836798 0.076293 BFGS: 7362 21:13:49 -816.842739 0.078700 BFGS: 7363 21:13:50 -816.845083 0.129080 BFGS: 7364 21:13:50 -816.851157 0.054403 BFGS: 7365 21:13:50 -816.850689 0.056182 BFGS: 7366 21:13:50 -816.842742 0.078722 BFGS: 7367 21:13:50 -816.843837 0.070941 BFGS: 7368 21:13:50 -816.851160 0.054189 BFGS: 7369 21:13:51 -816.850690 0.056128 BFGS: 7370 21:13:51 -816.843989 0.130425 BFGS: 7371 21:13:51 -816.843837 0.070977 BFGS: 7372 21:13:51 -816.851161 0.054281 BFGS: 7373 21:13:51 -816.850690 0.056130 BFGS: 7374 21:13:52 -816.842744 0.078721 BFGS: 7375 21:13:52 -816.843837 0.071106 BFGS: 7376 21:13:52 -816.851169 0.054219 BFGS: 7377 21:13:52 -816.850692 0.056131 BFGS: 7378 21:13:52 -816.842745 0.078717 BFGS: 7379 21:13:53 -816.829947 0.091604 BFGS: 7380 21:13:53 -816.851155 0.054118 BFGS: 7381 21:13:53 -816.850690 0.056094 BFGS: 7382 21:13:53 -816.828854 0.096646 BFGS: 7383 21:13:54 -816.843837 0.070936 BFGS: 7384 21:13:54 -816.851160 0.054163 BFGS: 7385 21:13:54 -816.850691 0.056106 BFGS: 7386 21:13:54 -816.842743 0.078708 BFGS: 7387 21:13:55 -816.845086 0.129068 BFGS: 7388 21:13:55 -816.851150 0.054411 BFGS: 7389 21:13:55 -816.850687 0.056183 BFGS: 7390 21:13:55 -816.828853 0.096653 BFGS: 7391 21:13:56 -816.843838 0.071001 BFGS: 7392 21:13:56 -816.851159 0.054233 BFGS: 7393 21:13:56 -816.850691 0.056127 BFGS: 7394 21:13:56 -816.843990 0.130431 BFGS: 7395 21:13:57 -816.843838 0.071134 BFGS: 7396 21:13:57 -816.851167 0.054340 BFGS: 7397 21:13:57 -816.850692 0.056130 BFGS: 7398 21:13:57 -816.828856 0.096647 BFGS: 7399 21:13:57 -816.843838 0.071076 BFGS: 7400 21:13:58 -816.851174 0.054237 BFGS: 7401 21:13:58 -816.850694 0.056135 BFGS: 7402 21:13:58 -816.842748 0.078600 BFGS: 7403 21:13:58 -816.843839 0.071082 BFGS: 7404 21:13:59 -816.851182 0.054247 BFGS: 7405 21:13:59 -816.850695 0.056138 BFGS: 7406 21:13:59 -816.842750 0.078639 BFGS: 7407 21:13:59 -816.829949 0.091595 BFGS: 7408 21:14:00 -816.851168 0.054160 BFGS: 7409 21:14:00 -816.850693 0.056095 BFGS: 7410 21:14:00 -816.843993 0.130427 BFGS: 7411 21:14:01 -816.843839 0.070952 BFGS: 7412 21:14:01 -816.851171 0.054267 BFGS: 7413 21:14:01 -816.850693 0.056109 BFGS: 7414 21:14:01 -816.842747 0.078899 BFGS: 7415 21:14:01 -816.843840 0.070936 BFGS: 7416 21:14:02 -816.837273 0.084466 BFGS: 7417 21:14:02 -816.850693 0.056110 BFGS: 7418 21:14:02 -816.842752 0.078614 BFGS: 7419 21:14:02 -816.831199 0.128613 BFGS: 7420 21:14:03 -816.851131 0.054337 BFGS: 7421 21:14:03 -816.850685 0.056149 BFGS: 7422 21:14:03 -816.828850 0.096668 BFGS: 7423 21:14:03 -816.843840 0.070934 BFGS: 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-816.844001 0.130572 BFGS: 8763 21:18:57 -816.843235 0.070662 BFGS: 8764 21:18:58 -816.850909 0.056387 BFGS: 8765 21:18:58 -816.850702 0.055950 BFGS: 8766 21:18:58 -816.842757 0.079365 BFGS: 8767 21:18:58 -816.843235 0.070686 BFGS: 8768 21:18:58 -816.850921 0.056376 BFGS: 8769 21:18:59 -816.850704 0.055950 BFGS: 8770 21:18:59 -816.828870 0.097034 BFGS: 8771 21:18:59 -816.844483 0.129001 BFGS: 8772 21:18:59 -816.850909 0.056502 BFGS: 8773 21:18:59 -816.850700 0.056025 BFGS: 8774 21:19:00 -816.842757 0.079308 BFGS: 8775 21:19:00 -816.843236 0.070833 BFGS: 8776 21:19:00 -816.850929 0.056366 BFGS: 8777 21:19:01 -816.850705 0.055967 BFGS: 8778 21:19:01 -816.842760 0.079279 BFGS: 8779 21:19:01 -816.829345 0.091423 BFGS: 8780 21:19:02 -816.850909 0.056419 BFGS: 8781 21:19:02 -816.850704 0.055919 BFGS: 8782 21:19:03 -816.828867 0.097049 BFGS: 8783 21:19:03 -816.843235 0.070601 BFGS: 8784 21:19:03 -816.850913 0.056484 BFGS: 8785 21:19:03 -816.850704 0.055937 BFGS: 8786 21:19:04 -816.844003 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9833 21:22:20 -816.850739 0.055885 BFGS: 9834 21:22:20 -816.842810 0.079124 BFGS: 9835 21:22:20 -816.843294 0.070279 BFGS: 9836 21:22:20 -816.837070 0.087242 BFGS: 9837 21:22:21 -816.850743 0.055827 BFGS: 9838 21:22:21 -816.842819 0.078885 BFGS: 9839 21:22:21 -816.843295 0.070340 BFGS: 9840 21:22:21 -816.850950 0.056916 BFGS: 9841 21:22:22 -816.850739 0.055821 BFGS: 9842 21:22:22 -816.828922 0.096909 BFGS: 9843 21:22:23 -816.843293 0.070374 BFGS: 9844 21:22:23 -816.850954 0.056910 BFGS: 9845 21:22:23 -816.850741 0.055832 BFGS: 9846 21:22:24 -816.844058 0.130524 BFGS: 9847 21:22:24 -816.843294 0.070414 BFGS: 9848 21:22:24 -816.850961 0.056760 BFGS: 9849 21:22:24 -816.850742 0.055835 BFGS: 9850 21:22:24 -816.842813 0.079127 BFGS: 9851 21:22:25 -816.843294 0.070368 BFGS: 9852 21:22:25 -816.837073 0.087272 BFGS: 9853 21:22:25 -816.850744 0.055836 BFGS: 9854 21:22:25 -816.842821 0.078914 BFGS: 9855 21:22:26 -816.830653 0.128497 BFGS: 9856 21:22:26 -816.850915 0.057101 BFGS: 9857 21:22:26 -816.850733 0.055865 BFGS: 9858 21:22:26 -816.828917 0.096891 BFGS: 9859 21:22:27 -816.843294 0.070346 BFGS: 9860 21:22:27 -816.850939 0.057049 BFGS: 9861 21:22:27 -816.850739 0.055822 BFGS: 9862 21:22:27 -816.828921 0.096839 BFGS: 9863 21:22:28 -816.843294 0.070295 BFGS: 9864 21:22:28 -816.850947 0.056977 BFGS: 9865 21:22:28 -816.850741 0.055820 BFGS: 9866 21:22:28 -816.842811 0.079057 BFGS: 9867 21:22:29 -816.843295 0.070308 BFGS: 9868 21:22:29 -816.850954 0.056899 BFGS: 9869 21:22:29 -816.850742 0.055822 BFGS: 9870 21:22:30 -816.844059 0.130498 BFGS: 9871 21:22:30 -816.843296 0.070255 BFGS: 9872 21:22:30 -816.837050 0.087304 BFGS: 9873 21:22:31 -816.850741 0.055823 BFGS: 9874 21:22:31 -816.842818 0.078986 BFGS: 9875 21:22:31 -816.843297 0.070362 BFGS: 9876 21:22:31 -816.850941 0.057011 BFGS: 9877 21:22:32 -816.850739 0.055816 BFGS: 9878 21:22:32 -816.828922 0.096940 BFGS: 9879 21:22:32 -816.844544 0.128931 BFGS: 9880 21:22:33 -816.850938 0.057086 BFGS: 9881 21:22:33 -816.850738 0.055913 BFGS: 9882 21:22:33 -816.828922 0.096773 BFGS: 9883 21:22:34 -816.843296 0.070488 BFGS: 9884 21:22:34 -816.850961 0.056919 BFGS: 9885 21:22:34 -816.850744 0.055842 BFGS: 9886 21:22:35 -816.828925 0.096825 BFGS: 9887 21:22:35 -816.843296 0.070362 BFGS: 9888 21:22:35 -816.850966 0.056844 BFGS: 9889 21:22:35 -816.850745 0.055846 BFGS: 9890 21:22:36 -816.844062 0.130521 BFGS: 9891 21:22:36 -816.843297 0.070321 BFGS: 9892 21:22:36 -816.850970 0.056710 BFGS: 9893 21:22:36 -816.836852 0.077206 BFGS: 9894 21:22:36 -816.842806 0.079066 BFGS: 9895 21:22:37 -816.843293 0.070306 BFGS: 9896 21:22:37 -816.837109 0.087119 BFGS: 9897 21:22:37 -816.850754 0.055830 BFGS: 9898 21:22:38 -816.842828 0.078699 BFGS: 9899 21:22:38 -816.843298 0.070213 BFGS: 9900 21:22:38 -816.850982 0.056665 BFGS: 9901 21:22:38 -816.850746 0.055822 BFGS: 9902 21:22:39 -816.842820 0.078847 BFGS: 9903 21:22:39 -816.844546 0.128950 BFGS: 9904 21:22:39 -816.850965 0.056799 BFGS: 9905 21:22:39 -816.850742 0.055899 BFGS: 9906 21:22:39 -816.842817 0.078914 BFGS: 9907 21:22:40 -816.843298 0.070283 BFGS: 9908 21:22:40 -816.850977 0.056749 BFGS: 9909 21:22:40 -816.850746 0.055848 BFGS: 9910 21:22:40 -816.844066 0.130518 BFGS: 9911 21:22:41 -816.843299 0.070278 BFGS: 9912 21:22:41 -816.850975 0.056679 BFGS: 9913 21:22:41 -816.836853 0.077211 BFGS: 9914 21:22:41 -816.842808 0.079041 BFGS: 9915 21:22:42 -816.843295 0.070290 BFGS: 9916 21:22:42 -816.837111 0.087112 BFGS: 9917 21:22:42 -816.850755 0.055831 BFGS: 9918 21:22:43 -816.842830 0.078687 BFGS: 9919 21:22:43 -816.843299 0.070201 BFGS: 9920 21:22:43 -816.850982 0.056675 BFGS: 9921 21:22:43 -816.850747 0.055822 BFGS: 9922 21:22:43 -816.842820 0.078833 BFGS: 9923 21:22:44 -816.843299 0.070235 BFGS: 9924 21:22:44 -816.837091 0.087238 BFGS: 9925 21:22:44 -816.850749 0.055825 BFGS: 9926 21:22:45 -816.844073 0.130504 BFGS: 9927 21:22:45 -816.843300 0.070213 BFGS: 9928 21:22:45 -816.850966 0.056738 BFGS: 9929 21:22:46 -816.850744 0.055822 BFGS: 9930 21:22:46 -816.842818 0.078957 BFGS: 9931 21:22:46 -816.843299 0.070312 BFGS: 9932 21:22:47 -816.850984 0.056689 BFGS: 9933 21:22:47 -816.850748 0.055830 BFGS: 9934 21:22:47 -816.842821 0.078925 BFGS: 9935 21:22:48 -816.843299 0.070365 BFGS: 9936 21:22:48 -816.850987 0.056670 BFGS: 9937 21:22:48 -816.850749 0.055840 BFGS: 9938 21:22:48 -816.842822 0.078938 BFGS: 9939 21:22:48 -816.844548 0.128942 BFGS: 9940 21:22:49 -816.850968 0.056807 BFGS: 9941 21:22:49 -816.850743 0.055904 BFGS: 9942 21:22:49 -816.828930 0.096848 BFGS: 9943 21:22:49 -816.843300 0.070510 BFGS: 9944 21:22:50 -816.850980 0.056777 BFGS: 9945 21:22:50 -816.850748 0.055852 BFGS: 9946 21:22:50 -816.842821 0.078916 BFGS: 9947 21:22:51 -816.829408 0.091234 BFGS: 9948 21:22:51 -816.850968 0.056772 BFGS: 9949 21:22:51 -816.850747 0.055806 BFGS: 9950 21:22:51 -816.842818 0.078998 BFGS: 9951 21:22:51 -816.843299 0.070290 BFGS: 9952 21:22:52 -816.850972 0.056796 BFGS: 9953 21:22:52 -816.850747 0.055816 BFGS: 9954 21:22:52 -816.830177 0.130062 BFGS: 9955 21:22:52 -816.843299 0.070280 BFGS: 9956 21:22:52 -816.850964 0.056801 BFGS: 9957 21:22:53 -816.850746 0.055828 BFGS: 9958 21:22:53 -816.842819 0.078959 BFGS: 9959 21:22:53 -816.843300 0.070307 BFGS: 9960 21:22:53 -816.850977 0.056769 BFGS: 9961 21:22:53 -816.850748 0.055839 BFGS: 9962 21:22:54 -816.842822 0.078926 BFGS: 9963 21:22:54 -816.844549 0.128946 BFGS: 9964 21:22:54 -816.850962 0.056872 BFGS: 9965 21:22:54 -816.850743 0.055902 BFGS: 9966 21:22:55 -816.842820 0.078999 BFGS: 9967 21:22:55 -816.843301 0.070498 BFGS: 9968 21:22:55 -816.850978 0.056797 BFGS: 9969 21:22:55 -816.850748 0.055845 BFGS: 9970 21:22:56 -816.842822 0.078974 BFGS: 9971 21:22:56 -816.829410 0.091245 BFGS: 9972 21:22:56 -816.850963 0.056824 BFGS: 9973 21:22:56 -816.850747 0.055797 BFGS: 9974 21:22:57 -816.830175 0.130062 BFGS: 9975 21:22:57 -816.843300 0.070285 BFGS: 9976 21:22:57 -816.850958 0.056855 BFGS: 9977 21:22:57 -816.850746 0.055816 BFGS: 9978 21:22:58 -816.842818 0.079013 BFGS: 9979 21:22:58 -816.843301 0.070316 BFGS: 9980 21:22:58 -816.850973 0.056803 BFGS: 9981 21:22:58 -816.850748 0.055821 BFGS: 9982 21:22:59 -816.842821 0.078982 BFGS: 9983 21:22:59 -816.843302 0.070328 BFGS: 9984 21:22:59 -816.850973 0.056811 BFGS: 9985 21:22:59 -816.850748 0.055825 BFGS: 9986 21:22:59 -816.842822 0.078989 BFGS: 9987 21:23:00 -816.844550 0.128940 BFGS: 9988 21:23:00 -816.850956 0.056936 BFGS: 9989 21:23:00 -816.850743 0.055895 BFGS: 9990 21:23:00 -816.828930 0.096853 BFGS: 9991 21:23:01 -816.829411 0.091212 BFGS: 9992 21:23:01 -816.850948 0.056987 BFGS: 9993 21:23:01 -816.850746 0.055802 BFGS: 9994 21:23:02 -816.842816 0.079103 BFGS: 9995 21:23:02 -816.843302 0.070243 BFGS: 9996 21:23:02 -816.837059 0.087420 BFGS: 9997 21:23:02 -816.850747 0.055800 BFGS: 9998 21:23:02 -816.844070 0.130505 BFGS: 9999 21:23:03 -816.843303 0.070235 BFGS: 10000 21:23:03 -816.850934 0.057046 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.05766897816468317 eV/Angstrom Maximum stress component: 0.0016411383390298828 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', '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 = [[4.57553973e-01 2.11827467e-31 5.71616007e-31] [5.42446027e-01 0.00000000e+00 5.00000000e-01] [9.57553973e-01 5.00000000e-01 5.46964104e-31] [4.24460270e-02 5.00000000e-01 5.00000000e-01] [8.07559732e-17 9.20975255e-01 2.50000000e-01] [8.07559732e-17 7.90247449e-02 7.50000000e-01] [5.00000000e-01 4.20975255e-01 2.50000000e-01] [5.00000000e-01 5.79024745e-01 7.50000000e-01] [6.74654043e-01 9.14783003e-01 8.29502703e-01] [3.25345957e-01 8.52169968e-02 3.29502703e-01] [3.25345957e-01 9.14783003e-01 6.70497297e-01] [6.74654043e-01 8.52169968e-02 1.70497297e-01] [1.74654043e-01 4.14783003e-01 8.29502703e-01] [8.25345957e-01 5.85216997e-01 3.29502703e-01] [8.25345957e-01 4.14783003e-01 6.70497297e-01] [1.74654043e-01 5.85216997e-01 1.70497297e-01] [5.86899613e-01 6.57897286e-01 7.24653818e-02] [4.13100387e-01 3.42102714e-01 5.72465382e-01] [4.13100387e-01 6.57897286e-01 4.27534618e-01] [5.86899613e-01 3.42102714e-01 9.27534618e-01] [8.68996131e-02 1.57897286e-01 7.24653818e-02] [9.13100387e-01 8.42102714e-01 5.72465382e-01] [9.13100387e-01 1.57897286e-01 4.27534618e-01] [8.68996131e-02 8.42102714e-01 9.27534618e-01] [1.66913268e-01 5.84270202e-02 1.67787712e-01] [8.33086732e-01 9.41572980e-01 6.67787712e-01] [8.33086732e-01 5.84270202e-02 3.32212288e-01] [1.66913268e-01 9.41572980e-01 8.32212288e-01] [6.66913268e-01 5.58427020e-01 1.67787712e-01] [3.33086732e-01 4.41572980e-01 6.67787712e-01] [3.33086732e-01 5.58427020e-01 3.32212288e-01] [6.66913268e-01 4.41572980e-01 8.32212288e-01] [7.50306146e-02 9.56335954e-01 9.59607226e-02] [9.24969385e-01 4.36640458e-02 5.95960723e-01] [9.24969385e-01 9.56335954e-01 4.04039277e-01] [7.50306146e-02 4.36640458e-02 9.04039277e-01] [5.75030615e-01 4.56335954e-01 9.59607226e-02] [4.24969385e-01 5.43664046e-01 5.95960723e-01] [4.24969385e-01 4.56335954e-01 4.04039277e-01] [5.75030615e-01 5.43664046e-01 9.04039277e-01] [5.61796035e-01 8.30765430e-01 9.13483677e-01] [4.38203965e-01 1.69234570e-01 4.13483677e-01] [4.38203965e-01 8.30765430e-01 5.86516323e-01] [5.61796035e-01 1.69234570e-01 8.65163231e-02] [6.17960346e-02 3.30765430e-01 9.13483677e-01] [9.38203965e-01 6.69234570e-01 4.13483677e-01] [9.38203965e-01 3.30765430e-01 5.86516323e-01] [6.17960346e-02 6.69234570e-01 8.65163231e-02] [2.21196352e-01 1.69679499e-01 9.92842732e-01] [7.78803648e-01 8.30320501e-01 4.92842732e-01] [7.78803648e-01 1.69679499e-01 5.07157268e-01] [2.21196352e-01 8.30320501e-01 7.15726850e-03] [7.21196352e-01 6.69679499e-01 9.92842732e-01] [2.78803648e-01 3.30320501e-01 4.92842732e-01] [2.78803648e-01 6.69679499e-01 5.07157268e-01] [7.21196352e-01 3.30320501e-01 7.15726850e-03] [6.81434354e-01 7.72948776e-01 7.50958176e-01] [3.18565646e-01 2.27051224e-01 2.50958176e-01] [3.18565646e-01 7.72948776e-01 7.49041824e-01] [6.81434354e-01 2.27051224e-01 2.49041824e-01] [1.81434354e-01 2.72948776e-01 7.50958176e-01] [8.18565646e-01 7.27051224e-01 2.50958176e-01] [8.18565646e-01 2.72948776e-01 7.49041824e-01] [1.81434354e-01 7.27051224e-01 2.49041824e-01] [2.58472509e-01 1.52592440e-02 6.49296524e-02] [7.41527491e-01 9.84740756e-01 5.64929652e-01] [7.41527491e-01 1.52592440e-02 4.35070348e-01] [2.58472509e-01 9.84740756e-01 9.35070348e-01] [7.58472509e-01 5.15259244e-01 6.49296524e-02] [2.41527491e-01 4.84740756e-01 5.64929652e-01] [2.41527491e-01 5.15259244e-01 4.35070348e-01] [7.58472509e-01 4.84740756e-01 9.35070348e-01] [4.87893343e-01 7.89674828e-01 8.05027260e-01] [5.12106657e-01 2.10325172e-01 3.05027260e-01] [5.12106657e-01 7.89674828e-01 6.94972740e-01] [4.87893343e-01 2.10325172e-01 1.94972740e-01] [9.87893343e-01 2.89674828e-01 8.05027260e-01] [1.21066569e-02 7.10325172e-01 3.05027260e-01] [1.21066569e-02 2.89674828e-01 6.94972740e-01] [9.87893343e-01 7.10325172e-01 1.94972740e-01] [4.41297831e-01 7.88756355e-01 8.79725771e-02] [5.58702169e-01 2.11243645e-01 5.87972577e-01] [5.58702169e-01 7.88756355e-01 4.12027423e-01] [4.41297831e-01 2.11243645e-01 9.12027423e-01] [9.41297831e-01 2.88756355e-01 8.79725771e-02] [5.87021693e-02 7.11243645e-01 5.87972577e-01] [5.87021693e-02 2.88756355e-01 4.12027423e-01] [9.41297831e-01 7.11243645e-01 9.12027423e-01] [8.38459134e-01 4.20275105e-02 8.50257312e-01] [1.61540866e-01 9.57972489e-01 3.50257312e-01] [1.61540866e-01 4.20275105e-02 6.49742688e-01] [8.38459134e-01 9.57972489e-01 1.49742688e-01] [3.38459134e-01 5.42027511e-01 8.50257312e-01] [6.61540866e-01 4.57972489e-01 3.50257312e-01] [6.61540866e-01 5.42027511e-01 6.49742688e-01] [3.38459134e-01 4.57972489e-01 1.49742688e-01] [4.44681351e-01 6.27901458e-01 1.71333047e-01] [5.55318649e-01 3.72098542e-01 6.71333047e-01] [5.55318649e-01 6.27901458e-01 3.28666953e-01] [4.44681351e-01 3.72098542e-01 8.28666953e-01] [9.44681351e-01 1.27901458e-01 1.71333047e-01] [5.53186491e-02 8.72098542e-01 6.71333047e-01] [5.53186491e-02 1.27901458e-01 3.28666953e-01] [9.44681351e-01 8.72098542e-01 8.28666953e-01] [6.64201532e-01 6.09498891e-02 9.18348997e-01] [3.35798468e-01 9.39050111e-01 4.18348997e-01] [3.35798468e-01 6.09498891e-02 5.81651003e-01] [6.64201532e-01 9.39050111e-01 8.16510026e-02] [1.64201532e-01 5.60949889e-01 9.18348997e-01] [8.35798468e-01 4.39050111e-01 4.18348997e-01] [8.35798468e-01 5.60949889e-01 5.81651003e-01] [1.64201532e-01 4.39050111e-01 8.16510026e-02] [5.23698619e-01 1.31893429e-02 3.63833728e-01] [4.76301381e-01 9.86810657e-01 8.63833728e-01] [4.76301381e-01 1.31893429e-02 1.36166272e-01] [5.23698619e-01 9.86810657e-01 6.36166272e-01] [2.36986189e-02 5.13189343e-01 3.63833728e-01] [9.76301381e-01 4.86810657e-01 8.63833728e-01] [9.76301381e-01 5.13189343e-01 1.36166272e-01] [2.36986189e-02 4.86810657e-01 6.36166272e-01] [7.34929134e-01 8.51369413e-01 7.73930528e-01] [2.65070866e-01 1.48630587e-01 2.73930528e-01] [2.65070866e-01 8.51369413e-01 7.26069472e-01] [7.34929134e-01 1.48630587e-01 2.26069472e-01] [2.34929134e-01 3.51369413e-01 7.73930528e-01] [7.65070866e-01 6.48630587e-01 2.73930528e-01] [7.65070866e-01 3.51369413e-01 7.26069472e-01] [2.34929134e-01 6.48630587e-01 2.26069472e-01] [6.38203557e-01 7.18155675e-01 1.24575026e-02] [3.61796443e-01 2.81844325e-01 5.12457503e-01] [3.61796443e-01 7.18155675e-01 4.87542497e-01] [6.38203557e-01 2.81844325e-01 9.87542497e-01] [1.38203557e-01 2.18155675e-01 1.24575026e-02] [8.61796443e-01 7.81844325e-01 5.12457503e-01] [8.61796443e-01 2.18155675e-01 4.87542497e-01] [1.38203557e-01 7.81844325e-01 9.87542497e-01] [7.26950845e-01 1.92499273e-02 8.69961983e-01] [2.73049155e-01 9.80750073e-01 3.69961983e-01] [2.73049155e-01 1.92499273e-02 6.30038017e-01] [7.26950845e-01 9.80750073e-01 1.30038017e-01] [2.26950845e-01 5.19249927e-01 8.69961983e-01] [7.73049155e-01 4.80750073e-01 3.69961983e-01] [7.73049155e-01 5.19249927e-01 6.30038017e-01] [2.26950845e-01 4.80750073e-01 1.30038017e-01] [4.78434311e-01 6.97534496e-01 1.11371452e-01] [5.21565689e-01 3.02465504e-01 6.11371452e-01] [5.21565689e-01 6.97534496e-01 3.88628548e-01] [4.78434311e-01 3.02465504e-01 8.88628548e-01] [9.78434311e-01 1.97534496e-01 1.11371452e-01] [2.15656886e-02 8.02465504e-01 6.11371452e-01] [2.15656886e-02 1.97534496e-01 3.88628548e-01] [9.78434311e-01 8.02465504e-01 8.88628548e-01] [5.38534720e-01 8.75315969e-01 8.56976350e-01] [4.61465280e-01 1.24684031e-01 3.56976350e-01] [4.61465280e-01 8.75315969e-01 6.43023650e-01] [5.38534720e-01 1.24684031e-01 1.43023650e-01] [3.85347201e-02 3.75315969e-01 8.56976350e-01] [9.61465280e-01 6.24684031e-01 3.56976350e-01] [9.61465280e-01 3.75315969e-01 6.43023650e-01] [3.85347201e-02 6.24684031e-01 1.43023650e-01] [1.47525907e-01 2.83817839e-02 1.07210827e-01] [8.52474093e-01 9.71618216e-01 6.07210827e-01] [8.52474093e-01 2.83817839e-02 3.92789173e-01] [1.47525907e-01 9.71618216e-01 8.92789173e-01] [6.47525907e-01 5.28381784e-01 1.07210827e-01] [3.52474093e-01 4.71618216e-01 6.07210827e-01] [3.52474093e-01 5.28381784e-01 3.92789173e-01] [6.47525907e-01 4.71618216e-01 8.92789173e-01] [5.83105379e-01 0.00000000e+00 0.00000000e+00] [4.16894621e-01 4.85011954e-36 5.00000000e-01] [8.31053791e-02 5.00000000e-01 0.00000000e+00] [9.16894621e-01 5.00000000e-01 5.00000000e-01] [8.07559732e-17 5.56366035e-02 2.50000000e-01] [8.07559732e-17 9.44363396e-01 7.50000000e-01] [5.00000000e-01 5.55636604e-01 2.50000000e-01] [5.00000000e-01 4.44363396e-01 7.50000000e-01] [3.88615769e-01 4.80680131e-02 9.31034866e-01] [6.11384231e-01 9.51931987e-01 4.31034866e-01] [6.11384231e-01 4.80680131e-02 5.68965134e-01] [3.88615769e-01 9.51931987e-01 6.89651339e-02] [8.88615769e-01 5.48068013e-01 9.31034866e-01] [1.11384231e-01 4.51931987e-01 4.31034866e-01] [1.11384231e-01 5.48068013e-01 5.68965134e-01] [8.88615769e-01 4.51931987e-01 6.89651339e-02] [4.37413364e-01 3.52451983e-01 1.89475198e-01] [5.62586636e-01 6.47548017e-01 6.89475198e-01] [5.62586636e-01 3.52451983e-01 3.10524802e-01] [4.37413364e-01 6.47548017e-01 8.10524802e-01] [9.37413364e-01 8.52451983e-01 1.89475198e-01] [6.25866361e-02 1.47548017e-01 6.89475198e-01] [6.25866361e-02 8.52451983e-01 3.10524802e-01] [9.37413364e-01 1.47548017e-01 8.10524802e-01]] cellpar = Cell([10.216201190309254, 9.944655528700952, 16.209733873505613]) forces = [[ 0.03673717 0. 0. ] [-0.03673717 0. 0. ] [ 0.03673717 0. 0. ] [-0.03673717 0. 0. ] [ 0. -0.00894844 0. ] [ 0. 0.00894844 0. ] [ 0. -0.00894844 0. ] [ 0. 0.00894844 0. ] [-0.01644008 0.00705482 0.00729364] [ 0.01644008 -0.00705482 0.00729364] [ 0.01644008 0.00705482 -0.00729364] [-0.01644008 -0.00705482 -0.00729364] [-0.01644008 0.00705482 0.00729364] [ 0.01644008 -0.00705482 0.00729364] [ 0.01644008 0.00705482 -0.00729364] [-0.01644008 -0.00705482 -0.00729364] [ 0.0119359 0.01386016 -0.02106085] [-0.0119359 -0.01386016 -0.02106085] [-0.0119359 0.01386016 0.02106085] [ 0.0119359 -0.01386016 0.02106085] [ 0.0119359 0.01386016 -0.02106085] [-0.0119359 -0.01386016 -0.02106085] [-0.0119359 0.01386016 0.02106085] [ 0.0119359 -0.01386016 0.02106085] [ 0.00548585 -0.00389289 -0.00599217] [-0.00548585 0.00389289 -0.00599217] [-0.00548585 -0.00389289 0.00599217] [ 0.00548585 0.00389289 0.00599217] [ 0.00548585 -0.00389289 -0.00599217] [-0.00548585 0.00389289 -0.00599217] [-0.00548585 -0.00389289 0.00599217] [ 0.00548585 0.00389289 0.00599217] [-0.03765133 -0.02053554 0.03659958] [ 0.03765133 0.02053554 0.03659958] [ 0.03765133 -0.02053554 -0.03659958] [-0.03765133 0.02053554 -0.03659958] [-0.03765133 -0.02053554 0.03659958] [ 0.03765133 0.02053554 0.03659958] [ 0.03765133 -0.02053554 -0.03659958] [-0.03765133 0.02053554 -0.03659958] [-0.00699987 0.009174 0.01434277] [ 0.00699987 -0.009174 0.01434277] [ 0.00699987 0.009174 -0.01434277] [-0.00699987 -0.009174 -0.01434277] [-0.00699987 0.009174 0.01434277] [ 0.00699987 -0.009174 0.01434277] [ 0.00699987 0.009174 -0.01434277] [-0.00699987 -0.009174 -0.01434277] [-0.0019602 -0.00554515 0.0057611 ] [ 0.0019602 0.00554515 0.0057611 ] [ 0.0019602 -0.00554515 -0.0057611 ] [-0.0019602 0.00554515 -0.0057611 ] [-0.0019602 -0.00554515 0.0057611 ] [ 0.0019602 0.00554515 0.0057611 ] [ 0.0019602 -0.00554515 -0.0057611 ] [-0.0019602 0.00554515 -0.0057611 ] [-0.0041948 -0.01322268 -0.01392865] [ 0.0041948 0.01322268 -0.01392865] [ 0.0041948 -0.01322268 0.01392865] [-0.0041948 0.01322268 0.01392865] [-0.0041948 -0.01322268 -0.01392865] [ 0.0041948 0.01322268 -0.01392865] [ 0.0041948 -0.01322268 0.01392865] [-0.0041948 0.01322268 0.01392865] [-0.03889692 0.01625943 0.00527516] [ 0.03889692 -0.01625943 0.00527516] [ 0.03889692 0.01625943 -0.00527516] [-0.03889692 -0.01625943 -0.00527516] [-0.03889692 0.01625943 0.00527516] [ 0.03889692 -0.01625943 0.00527516] [ 0.03889692 0.01625943 -0.00527516] [-0.03889692 -0.01625943 -0.00527516] [-0.00364102 0.01359848 -0.01250592] [ 0.00364102 -0.01359848 -0.01250592] [ 0.00364102 0.01359848 0.01250592] [-0.00364102 -0.01359848 0.01250592] [-0.00364102 0.01359848 -0.01250592] [ 0.00364102 -0.01359848 -0.01250592] [ 0.00364102 0.01359848 0.01250592] [-0.00364102 -0.01359848 0.01250592] [-0.0015834 -0.00877988 0.00338045] [ 0.0015834 0.00877988 0.00338045] [ 0.0015834 -0.00877988 -0.00338045] [-0.0015834 0.00877988 -0.00338045] [-0.0015834 -0.00877988 0.00338045] [ 0.0015834 0.00877988 0.00338045] [ 0.0015834 -0.00877988 -0.00338045] [-0.0015834 0.00877988 -0.00338045] [-0.01191373 -0.0012722 0.0046285 ] [ 0.01191373 0.0012722 0.0046285 ] [ 0.01191373 -0.0012722 -0.0046285 ] [-0.01191373 0.0012722 -0.0046285 ] [-0.01191373 -0.0012722 0.0046285 ] [ 0.01191373 0.0012722 0.0046285 ] [ 0.01191373 -0.0012722 -0.0046285 ] [-0.01191373 0.0012722 -0.0046285 ] [-0.01179176 0.00312586 -0.00411901] [ 0.01179176 -0.00312586 -0.00411901] [ 0.01179176 0.00312586 0.00411901] [-0.01179176 -0.00312586 0.00411901] [-0.01179176 0.00312586 -0.00411901] [ 0.01179176 -0.00312586 -0.00411901] [ 0.01179176 0.00312586 0.00411901] [-0.01179176 -0.00312586 0.00411901] [-0.01245354 0.00519818 0.00672033] [ 0.01245354 -0.00519818 0.00672033] [ 0.01245354 0.00519818 -0.00672033] [-0.01245354 -0.00519818 -0.00672033] [-0.01245354 0.00519818 0.00672033] [ 0.01245354 -0.00519818 0.00672033] [ 0.01245354 0.00519818 -0.00672033] [-0.01245354 -0.00519818 -0.00672033] [-0.00063567 -0.01543437 0.01514546] [ 0.00063567 0.01543437 0.01514546] [ 0.00063567 -0.01543437 -0.01514546] [-0.00063567 0.01543437 -0.01514546] [-0.00063567 -0.01543437 0.01514546] [ 0.00063567 0.01543437 0.01514546] [ 0.00063567 -0.01543437 -0.01514546] [-0.00063567 0.01543437 -0.01514546] [ 0.0125985 -0.02098709 -0.01964899] [-0.0125985 0.02098709 -0.01964899] [-0.0125985 -0.02098709 0.01964899] [ 0.0125985 0.02098709 0.01964899] [ 0.0125985 -0.02098709 -0.01964899] [-0.0125985 0.02098709 -0.01964899] [-0.0125985 -0.02098709 0.01964899] [ 0.0125985 0.02098709 0.01964899] [ 0.00290236 0.00579522 0.01201349] [-0.00290236 -0.00579522 0.01201349] [-0.00290236 0.00579522 -0.01201349] [ 0.00290236 -0.00579522 -0.01201349] [ 0.00290236 0.00579522 0.01201349] [-0.00290236 -0.00579522 0.01201349] [-0.00290236 0.00579522 -0.01201349] [ 0.00290236 -0.00579522 -0.01201349] [ 0.01652164 0.04858805 0.02670362] [-0.01652164 -0.04858805 0.02670362] [-0.01652164 0.04858805 -0.02670362] [ 0.01652164 -0.04858805 -0.02670362] [ 0.01652164 0.04858805 0.02670362] [-0.01652164 -0.04858805 0.02670362] [-0.01652164 0.04858805 -0.02670362] [ 0.01652164 -0.04858805 -0.02670362] [-0.01386551 0.01133404 0.00633445] [ 0.01386551 -0.01133404 0.00633445] [ 0.01386551 0.01133404 -0.00633445] [-0.01386551 -0.01133404 -0.00633445] [-0.01386551 0.01133404 0.00633445] [ 0.01386551 -0.01133404 0.00633445] [ 0.01386551 0.01133404 -0.00633445] [-0.01386551 -0.01133404 -0.00633445] [ 0.01735735 -0.05566737 -0.00193411] [-0.01735735 0.05566737 -0.00193411] [-0.01735735 -0.05566737 0.00193411] [ 0.01735735 0.05566737 0.00193411] [ 0.01735735 -0.05566737 -0.00193411] [-0.01735735 0.05566737 -0.00193411] [-0.01735735 -0.05566737 0.00193411] [ 0.01735735 0.05566737 0.00193411] [ 0.02897312 -0.02242605 0.01382528] [-0.02897312 0.02242605 0.01382528] [-0.02897312 -0.02242605 -0.01382528] [ 0.02897312 0.02242605 -0.01382528] [ 0.02897312 -0.02242605 0.01382528] [-0.02897312 0.02242605 0.01382528] [-0.02897312 -0.02242605 -0.01382528] [ 0.02897312 0.02242605 -0.01382528] [-0.00504372 0. 0. ] [ 0.00504372 0. 0. ] [-0.00504372 0. 0. ] [ 0.00504372 0. 0. ] [ 0. -0.0270897 0. ] [ 0. 0.0270897 0. ] [ 0. -0.0270897 0. ] [ 0. 0.0270897 0. ] [-0.0221794 0.05766898 0.0111583 ] [ 0.0221794 -0.05766898 0.0111583 ] [ 0.0221794 0.05766898 -0.0111583 ] [-0.0221794 -0.05766898 -0.0111583 ] [-0.0221794 0.05766898 0.0111583 ] [ 0.0221794 -0.05766898 0.0111583 ] [ 0.0221794 0.05766898 -0.0111583 ] [-0.0221794 -0.05766898 -0.0111583 ] [ 0.03739958 0.03688051 -0.01894435] [-0.03739958 -0.03688051 -0.01894435] [-0.03739958 0.03688051 0.01894435] [ 0.03739958 -0.03688051 0.01894435] [ 0.03739958 0.03688051 -0.01894435] [-0.03739958 -0.03688051 -0.01894435] [-0.03739958 0.03688051 0.01894435] [ 0.03739958 -0.03688051 0.01894435]] stress = [-0.00022679 -0.00164114 -0.0005433 0. 0. 0. ] energy per atom = -4.2045356763705835 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0