element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A3B8C2D_aP56_2_6i_16i_4i_2i 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', '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', 'x27', 'y27', 'z27', 'x28', 'y28', 'z28'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.7222', '0.65809179', '1.0541236', '99.7171', '85.9952', '89.8214', '0.1069195', '0.73192503', '0.41393733', '0.76188456', '0.56238621', '0.07029905', '0.25333506', '0.42507462', '0.44232644', '0.57056751', '0.60444602', '0.24269765', '0.082095833', '0.38767795', '0.27451023', '0.59373871', '0.27284151', '0.085255839', '0.72407457', '0.65786034', '0.99946693', '0.043861128', '0.24844844', '0.31494085', '0.5278805', '0.74111001', '0.2056524', '0.99492119', '0.47557967', '0.24677234', '0.48631765', '0.51445755', '0.28131734', '0.1515476', '0.33176017', '0.18605828', '0.63786479', '0.66443941', '0.32207044', '0.20234239', '0.34988399', '0.52189817', '0.32987303', '0.5383045', '0.48429462', '0.83698309', '0.44291278', '0.018650163', '0.30959018', '0.30123407', '0.37093954', '0.81612615', '0.66860742', '0.14503833', '0.10728773', '0.98498405', '0.5625417', '0.60647983', '0.026243448', '0.92956209', '0.21549068', '0.77973762', '0.58247118', '0.72381856', '0.2278977', '0.91237645', '0.65773499', '0.15889137', '0.97252885', '0.16568538', '0.85272541', '0.51867675', '0.64918766', '0.46412619', '0.13701182', '0.15394048', '0.52766668', '0.37345697', '0.48975911', '0.20150599', '0.14267356', '0.015292122', '0.80988581', '0.35432217'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'O', 'O'] representative atom coordinates = [[0.1069195 0.73192503 0.41393733] [0.76188456 0.56238621 0.07029905] [0.25333506 0.42507462 0.44232644] [0.57056751 0.60444602 0.24269765] [0.08209583 0.38767795 0.27451023] [0.59373871 0.27284151 0.08525584] [0.72407457 0.65786034 0.99946693] [0.04386113 0.24844844 0.31494085] [0.5278805 0.74111001 0.2056524 ] [0.99492119 0.47557967 0.24677234] [0.48631765 0.51445755 0.28131734] [0.1515476 0.33176017 0.18605828] [0.63786479 0.66443941 0.32207044] [0.20234239 0.34988399 0.52189817] [0.32987303 0.5383045 0.48429462] [0.83698309 0.44291278 0.01865016] [0.30959018 0.30123407 0.37093954] [0.81612615 0.66860742 0.14503833] [0.10728773 0.98498405 0.5625417 ] [0.60647983 0.02624345 0.92956209] [0.21549068 0.77973762 0.58247118] [0.72381856 0.2278977 0.91237645] [0.65773499 0.15889137 0.97252885] [0.16568538 0.85272541 0.51867675] [0.64918766 0.46412619 0.13701182] [0.15394048 0.52766668 0.37345697] [0.48975911 0.20150599 0.14267356] [0.01529212 0.80988581 0.35432217]] spacegroup = 2 cell = [[9.7222, 0, 0], [0.019943856583683, 6.3980689158983, 0], [0.71574871953192, -1.7320009137529, 10.075593241355]] ========================================= Step Time Energy fmax BFGS: 0 10:12:56 -234.547872 15.032847 BFGS: 1 10:12:56 -238.715501 10.179857 BFGS: 2 10:12:56 -239.261207 14.451919 BFGS: 3 10:12:57 -239.059185 14.086916 BFGS: 4 10:12:57 -240.266422 9.082313 BFGS: 5 10:12:57 -240.659966 17.106716 BFGS: 6 10:12:57 -241.443612 9.716831 BFGS: 7 10:12:57 -241.272774 19.588548 BFGS: 8 10:12:57 -241.386119 21.066496 BFGS: 9 10:12:57 -241.682140 8.969703 BFGS: 10 10:12:57 -242.115469 6.984211 BFGS: 11 10:12:57 -242.078679 22.114158 BFGS: 12 10:12:57 -242.326351 3.838676 BFGS: 13 10:12:57 -242.418671 8.848949 BFGS: 14 10:12:57 -242.635310 4.156347 BFGS: 15 10:12:58 -242.773365 1.569217 BFGS: 16 10:12:58 -242.861608 3.844463 BFGS: 17 10:12:58 -242.959777 3.971639 BFGS: 18 10:12:58 -243.096998 2.285498 BFGS: 19 10:12:58 -243.199607 1.747726 BFGS: 20 10:12:58 -243.268669 1.537565 BFGS: 21 10:12:58 -243.315443 2.223858 BFGS: 22 10:12:59 -243.355128 1.587095 BFGS: 23 10:12:59 -243.378646 1.221397 BFGS: 24 10:12:59 -243.402063 1.862576 BFGS: 25 10:13:00 -243.423428 1.638089 BFGS: 26 10:13:00 -243.437532 0.809650 BFGS: 27 10:13:01 -243.453597 0.749574 BFGS: 28 10:13:01 -243.467244 0.980364 BFGS: 29 10:13:02 -243.478459 0.985867 BFGS: 30 10:13:02 -243.492412 0.286356 BFGS: 31 10:13:03 -243.507379 0.923421 BFGS: 32 10:13:03 -243.523445 1.154816 BFGS: 33 10:13:03 -243.540281 1.117049 BFGS: 34 10:13:04 -243.550814 0.336424 BFGS: 35 10:13:05 -243.559879 0.558260 BFGS: 36 10:13:05 -243.570802 1.239441 BFGS: 37 10:13:06 -243.584512 1.081454 BFGS: 38 10:13:06 -243.595100 0.571080 BFGS: 39 10:13:07 -243.600724 0.214928 BFGS: 40 10:13:07 -243.604349 0.309646 BFGS: 41 10:13:07 -243.607497 0.351789 BFGS: 42 10:13:07 -243.611667 0.236130 BFGS: 43 10:13:08 -243.615379 0.130134 BFGS: 44 10:13:08 -243.617971 0.190063 BFGS: 45 10:13:09 -243.620214 0.201970 BFGS: 46 10:13:09 -243.622972 0.236361 BFGS: 47 10:13:09 -243.627257 0.267720 BFGS: 48 10:13:10 -243.632182 0.550847 BFGS: 49 10:13:10 -243.637469 0.584202 BFGS: 50 10:13:10 -243.642796 0.324201 BFGS: 51 10:13:11 -243.647716 0.264082 BFGS: 52 10:13:11 -243.654688 0.644543 BFGS: 53 10:13:11 -243.663302 0.867027 BFGS: 54 10:13:12 -243.672312 0.735553 BFGS: 55 10:13:12 -243.678966 0.260134 BFGS: 56 10:13:12 -243.685247 0.263490 BFGS: 57 10:13:13 -243.691782 1.015630 BFGS: 58 10:13:13 -243.701260 1.320656 BFGS: 59 10:13:13 -243.714253 1.085221 BFGS: 60 10:13:14 -243.722613 0.368341 BFGS: 61 10:13:14 -243.727184 0.268818 BFGS: 62 10:13:15 -243.734362 1.106913 BFGS: 63 10:13:15 -243.743041 0.974549 BFGS: 64 10:13:15 -243.753853 0.568377 BFGS: 65 10:13:15 -243.759097 0.113062 BFGS: 66 10:13:15 -243.765684 0.460289 BFGS: 67 10:13:16 -243.772347 0.709109 BFGS: 68 10:13:16 -243.780510 0.823657 BFGS: 69 10:13:16 -243.787978 0.331150 BFGS: 70 10:13:17 -243.793731 0.396952 BFGS: 71 10:13:17 -243.795974 0.393520 BFGS: 72 10:13:18 -243.799131 0.251258 BFGS: 73 10:13:18 -243.800514 0.238961 BFGS: 74 10:13:19 -243.802802 0.194047 BFGS: 75 10:13:19 -243.804172 0.261128 BFGS: 76 10:13:20 -243.805438 0.301654 BFGS: 77 10:13:20 -243.806516 0.216773 BFGS: 78 10:13:21 -243.807839 0.114678 BFGS: 79 10:13:21 -243.810017 0.346659 BFGS: 80 10:13:21 -243.813340 0.669310 BFGS: 81 10:13:22 -243.817018 0.510915 BFGS: 82 10:13:22 -243.819858 0.605052 BFGS: 83 10:13:22 -243.822051 0.131668 BFGS: 84 10:13:23 -243.824920 0.234902 BFGS: 85 10:13:23 -243.829694 0.705076 BFGS: 86 10:13:23 -243.836086 0.890288 BFGS: 87 10:13:23 -243.841341 0.703499 BFGS: 88 10:13:24 -243.845665 0.205030 BFGS: 89 10:13:24 -243.848726 0.273222 BFGS: 90 10:13:24 -243.851590 0.586275 BFGS: 91 10:13:25 -243.854574 0.654234 BFGS: 92 10:13:25 -243.857393 0.482656 BFGS: 93 10:13:26 -243.859894 0.149316 BFGS: 94 10:13:26 -243.861894 0.313853 BFGS: 95 10:13:26 -243.865151 0.610218 BFGS: 96 10:13:27 -243.867907 0.797066 BFGS: 97 10:13:27 -243.870875 0.657049 BFGS: 98 10:13:27 -243.873985 0.429062 BFGS: 99 10:13:28 -243.876718 0.153593 BFGS: 100 10:13:28 -243.879467 0.114122 BFGS: 101 10:13:29 -243.882092 0.322969 BFGS: 102 10:13:29 -243.884782 0.466321 BFGS: 103 10:13:29 -243.887557 0.602959 BFGS: 104 10:13:30 -243.890460 0.655425 BFGS: 105 10:13:30 -243.893645 0.732634 BFGS: 106 10:13:30 -243.897863 0.699581 BFGS: 107 10:13:31 -243.901431 0.750678 BFGS: 108 10:13:31 -243.904929 0.623257 BFGS: 109 10:13:31 -243.908906 0.687717 BFGS: 110 10:13:32 -243.912492 0.490727 BFGS: 111 10:13:33 -243.916693 0.470119 BFGS: 112 10:13:33 -243.920347 0.294806 BFGS: 113 10:13:34 -243.924446 0.202868 BFGS: 114 10:13:34 -243.928054 0.280521 BFGS: 115 10:13:35 -243.932074 0.124165 BFGS: 116 10:13:35 -243.935743 0.334367 BFGS: 117 10:13:35 -243.939785 0.383331 BFGS: 118 10:13:36 -243.943788 0.566967 BFGS: 119 10:13:36 -243.948188 0.622650 BFGS: 120 10:13:36 -243.952780 0.753815 BFGS: 121 10:13:37 -243.957723 0.771012 BFGS: 122 10:13:38 -243.962880 0.846485 BFGS: 123 10:13:38 -243.968067 0.804420 BFGS: 124 10:13:38 -243.973256 0.832676 BFGS: 125 10:13:39 -243.978233 0.722821 BFGS: 126 10:13:39 -243.983053 0.724139 BFGS: 127 10:13:40 -243.988694 0.531811 BFGS: 128 10:13:40 -243.992780 0.563047 BFGS: 129 10:13:41 -243.995914 0.281973 BFGS: 130 10:13:41 -244.000712 0.360638 BFGS: 131 10:13:42 -244.002854 0.183883 BFGS: 132 10:13:42 -244.006153 0.255196 BFGS: 133 10:13:43 -244.008269 0.075142 BFGS: 134 10:13:43 -244.010970 0.453970 BFGS: 135 10:13:44 -244.015273 0.262630 BFGS: 136 10:13:44 -244.018351 0.467454 BFGS: 137 10:13:44 -244.023234 0.290725 BFGS: 138 10:13:45 -244.026834 0.337687 BFGS: 139 10:13:45 -244.032300 0.189929 BFGS: 140 10:13:46 -244.036975 0.349351 BFGS: 141 10:13:46 -244.045490 0.258638 BFGS: 142 10:13:47 -244.050908 0.376008 BFGS: 143 10:13:47 -244.056191 0.417458 BFGS: 144 10:13:47 -244.060870 0.505483 BFGS: 145 10:13:48 -244.065210 0.483319 BFGS: 146 10:13:48 -244.069374 0.474393 BFGS: 147 10:13:49 -244.073414 0.414637 BFGS: 148 10:13:49 -244.077322 0.364072 BFGS: 149 10:13:50 -244.081108 0.291763 BFGS: 150 10:13:50 -244.084779 0.243106 BFGS: 151 10:13:51 -244.088333 0.187783 BFGS: 152 10:13:51 -244.091737 0.138941 BFGS: 153 10:13:52 -244.094992 0.126741 BFGS: 154 10:13:52 -244.098065 0.115068 BFGS: 155 10:13:53 -244.101033 0.122960 BFGS: 156 10:13:53 -244.103735 0.157074 BFGS: 157 10:13:53 -244.106308 0.229392 BFGS: 158 10:13:54 -244.108659 0.227992 BFGS: 159 10:13:54 -244.110960 0.342861 BFGS: 160 10:13:54 -244.112980 0.241841 BFGS: 161 10:13:55 -244.115137 0.492765 BFGS: 162 10:13:55 -244.116926 0.272173 BFGS: 163 10:13:56 -244.119000 0.452359 BFGS: 164 10:13:56 -244.120997 0.342898 BFGS: 165 10:13:57 -244.123107 0.371442 BFGS: 166 10:13:57 -244.125602 0.367145 BFGS: 167 10:13:58 -244.128354 0.321328 BFGS: 168 10:13:58 -244.131632 0.476410 BFGS: 169 10:13:59 -244.134930 0.334522 BFGS: 170 10:13:59 -244.138905 0.538921 BFGS: 171 10:14:00 -244.142657 0.352510 BFGS: 172 10:14:01 -244.151112 0.442476 BFGS: 173 10:14:02 -244.153597 0.551424 BFGS: 174 10:14:02 -244.158107 0.259853 BFGS: 175 10:14:03 -244.166551 0.291583 BFGS: 176 10:14:04 -244.176140 0.367125 BFGS: 177 10:14:04 -244.181453 0.385458 BFGS: 178 10:14:05 -244.186144 0.303842 BFGS: 179 10:14:06 -244.189821 0.179771 BFGS: 180 10:14:07 -244.193210 0.096533 BFGS: 181 10:14:08 -244.196340 0.099141 BFGS: 182 10:14:08 -244.202826 0.137849 BFGS: 183 10:14:08 -244.204745 0.942407 BFGS: 184 10:14:09 -244.212583 0.653781 BFGS: 185 10:14:10 -244.217279 0.216591 BFGS: 186 10:14:10 -244.224904 0.406523 BFGS: 187 10:14:11 -244.231027 0.198332 BFGS: 188 10:14:11 -244.235777 0.235400 BFGS: 189 10:14:12 -244.240771 0.094201 BFGS: 190 10:14:13 -244.245544 0.162617 BFGS: 191 10:14:15 -244.250141 0.119722 BFGS: 192 10:14:17 -244.255316 0.270269 BFGS: 193 10:14:18 -244.261119 0.433324 BFGS: 194 10:14:19 -244.268196 0.610649 BFGS: 195 10:14:20 -244.275818 0.878116 BFGS: 196 10:14:20 -244.282563 1.003258 BFGS: 197 10:14:22 -244.289433 0.535709 BFGS: 198 10:14:23 -244.291890 1.208361 BFGS: 199 10:14:23 -244.295321 0.454873 BFGS: 200 10:14:24 -244.298129 0.675937 BFGS: 201 10:14:25 -244.300503 0.598304 BFGS: 202 10:14:26 -244.303093 0.550274 BFGS: 203 10:14:26 -244.305721 0.652820 BFGS: 204 10:14:27 -244.307987 0.417974 BFGS: 205 10:14:28 -244.309976 0.348747 BFGS: 206 10:14:29 -244.310442 0.153325 BFGS: 207 10:14:30 -244.312195 0.135242 BFGS: 208 10:14:31 -244.314647 0.068435 BFGS: 209 10:14:32 -244.317966 0.249848 BFGS: 210 10:14:33 -244.321696 0.137739 BFGS: 211 10:14:35 -244.324646 0.165638 BFGS: 212 10:14:36 -244.327219 0.236867 BFGS: 213 10:14:37 -244.329773 0.259446 BFGS: 214 10:14:38 -244.332148 0.260368 BFGS: 215 10:14:39 -244.334597 0.325124 BFGS: 216 10:14:40 -244.336692 0.175752 BFGS: 217 10:14:42 -244.339309 0.670866 BFGS: 218 10:14:44 -244.341011 0.309490 BFGS: 219 10:14:45 -244.343034 0.325084 BFGS: 220 10:14:47 -244.345077 0.230893 BFGS: 221 10:14:48 -244.347301 0.180084 BFGS: 222 10:14:49 -244.349819 0.123878 BFGS: 223 10:14:50 -244.351834 0.092942 BFGS: 224 10:14:52 -244.354004 0.218364 BFGS: 225 10:14:53 -244.355907 0.517152 BFGS: 226 10:14:54 -244.357284 0.148266 BFGS: 227 10:14:55 -244.358521 0.076047 BFGS: 228 10:14:56 -244.360019 0.117835 BFGS: 229 10:14:56 -244.361200 0.144239 BFGS: 230 10:14:57 -244.362257 0.111628 BFGS: 231 10:14:59 -244.363423 0.053006 BFGS: 232 10:15:00 -244.364780 0.130924 BFGS: 233 10:15:02 -244.366456 0.259337 BFGS: 234 10:15:02 -244.368438 0.343442 BFGS: 235 10:15:04 -244.371050 0.366820 BFGS: 236 10:15:05 -244.374802 0.287887 BFGS: 237 10:15:06 -244.378768 0.369237 BFGS: 238 10:15:06 -244.382944 0.265706 BFGS: 239 10:15:06 -244.386292 0.328084 BFGS: 240 10:15:07 -244.389288 0.263092 BFGS: 241 10:15:07 -244.392133 0.286365 BFGS: 242 10:15:08 -244.394764 0.248018 BFGS: 243 10:15:09 -244.397278 0.261504 BFGS: 244 10:15:10 -244.399626 0.253346 BFGS: 245 10:15:10 -244.401936 0.252737 BFGS: 246 10:15:11 -244.404179 0.249295 BFGS: 247 10:15:12 -244.406396 0.254591 BFGS: 248 10:15:12 -244.408567 0.255549 BFGS: 249 10:15:13 -244.410735 0.260772 BFGS: 250 10:15:13 -244.411497 0.266214 BFGS: 251 10:15:14 -244.413631 0.260637 BFGS: 252 10:15:15 -244.414795 0.272967 BFGS: 253 10:15:15 -244.416905 0.257521 BFGS: 254 10:15:16 -244.419049 0.265623 BFGS: 255 10:15:17 -244.421231 0.259467 BFGS: 256 10:15:18 -244.423421 0.236229 BFGS: 257 10:15:19 -244.425654 0.259333 BFGS: 258 10:15:21 -244.427871 0.172224 BFGS: 259 10:15:23 -244.430217 0.252642 BFGS: 260 10:15:23 -244.432464 0.073423 BFGS: 261 10:15:25 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-244.889917 0.050421 BFGS: 7095 11:21:00 -244.889844 0.061989 BFGS: 7096 11:21:01 -244.890061 0.046341 BFGS: 7097 11:21:01 -244.889699 0.055003 BFGS: 7098 11:21:01 -244.889917 0.050421 BFGS: 7099 11:21:02 -244.889844 0.061990 BFGS: 7100 11:21:02 -244.890061 0.046341 BFGS: 7101 11:21:03 -244.889698 0.055004 BFGS: 7102 11:21:03 -244.889917 0.050421 BFGS: 7103 11:21:03 -244.889844 0.061991 BFGS: 7104 11:21:04 -244.890061 0.046341 BFGS: 7105 11:21:04 -244.889698 0.055003 BFGS: 7106 11:21:04 -244.889917 0.050422 BFGS: 7107 11:21:05 -244.889844 0.061992 BFGS: 7108 11:21:05 -244.890061 0.046342 BFGS: 7109 11:21:05 -244.889698 0.055005 BFGS: 7110 11:21:06 -244.889917 0.050421 BFGS: 7111 11:21:06 -244.889844 0.061993 BFGS: 7112 11:21:06 -244.890061 0.046341 BFGS: 7113 11:21:06 -244.889698 0.055004 BFGS: 7114 11:21:07 -244.889917 0.050422 BFGS: 7115 11:21:07 -244.889844 0.061993 BFGS: 7116 11:21:07 -244.890061 0.046341 BFGS: 7117 11:21:07 -244.889698 0.055005 BFGS: 7118 11:21:08 -244.889917 0.050422 BFGS: 7119 11:21:08 -244.889844 0.061994 BFGS: 7120 11:21:08 -244.890061 0.046341 BFGS: 7121 11:21:08 -244.889698 0.055006 BFGS: 7122 11:21:08 -244.889917 0.050422 BFGS: 7123 11:21:08 -244.889844 0.061994 BFGS: 7124 11:21:09 -244.890061 0.046342 BFGS: 7125 11:21:09 -244.889698 0.055007 BFGS: 7126 11:21:09 -244.889917 0.050422 BFGS: 7127 11:21:10 -244.889844 0.061994 BFGS: 7128 11:21:10 -244.890061 0.046342 BFGS: 7129 11:21:10 -244.889698 0.055007 BFGS: 7130 11:21:11 -244.889917 0.050423 BFGS: 7131 11:21:11 -244.889844 0.061996 BFGS: 7132 11:21:11 -244.890061 0.046341 BFGS: 7133 11:21:12 -244.889698 0.055007 BFGS: 7134 11:21:12 -244.889917 0.050423 BFGS: 7135 11:21:12 -244.889843 0.061997 BFGS: 7136 11:21:13 -244.890061 0.046341 BFGS: 7137 11:21:13 -244.889698 0.055007 BFGS: 7138 11:21:13 -244.889917 0.050423 BFGS: 7139 11:21:14 -244.889843 0.061997 BFGS: 7140 11:21:14 -244.890061 0.046341 BFGS: 7141 11:21:14 -244.889698 0.055008 BFGS: 7142 11:21:15 -244.889917 0.050423 BFGS: 7143 11:21:15 -244.889843 0.061997 BFGS: 7144 11:21:15 -244.890061 0.046341 BFGS: 7145 11:21:15 -244.889698 0.055009 BFGS: 7146 11:21:16 -244.889917 0.050423 BFGS: 7147 11:21:16 -244.889843 0.061998 BFGS: 7148 11:21:16 -244.890061 0.046341 BFGS: 7149 11:21:16 -244.889698 0.055009 BFGS: 7150 11:21:16 -244.889917 0.050423 BFGS: 7151 11:21:17 -244.889843 0.061999 BFGS: 7152 11:21:17 -244.890061 0.046342 BFGS: 7153 11:21:17 -244.889698 0.055010 BFGS: 7154 11:21:18 -244.889917 0.050423 BFGS: 7155 11:21:18 -244.889843 0.061999 BFGS: 7156 11:21:18 -244.890061 0.046341 BFGS: 7157 11:21:19 -244.889698 0.055011 BFGS: 7158 11:21:19 -244.889917 0.050423 BFGS: 7159 11:21:19 -244.889843 0.061999 BFGS: 7160 11:21:19 -244.890061 0.046342 BFGS: 7161 11:21:20 -244.889698 0.055010 BFGS: 7162 11:21:20 -244.889917 0.050424 BFGS: 7163 11:21:20 -244.889843 0.062001 BFGS: 7164 11:21:21 -244.890061 0.046342 BFGS: 7165 11:21:21 -244.889698 0.055011 BFGS: 7166 11:21:21 -244.889917 0.050424 BFGS: 7167 11:21:22 -244.889843 0.062002 BFGS: 7168 11:21:22 -244.890061 0.046342 BFGS: 7169 11:21:22 -244.889698 0.055011 BFGS: 7170 11:21:23 -244.889917 0.050424 BFGS: 7171 11:21:24 -244.889843 0.062002 BFGS: 7172 11:21:25 -244.890061 0.046341 BFGS: 7173 11:21:26 -244.889698 0.055012 BFGS: 7174 11:21:26 -244.889917 0.050425 BFGS: 7175 11:21:26 -244.889843 0.062003 BFGS: 7176 11:21:27 -244.890061 0.046341 BFGS: 7177 11:21:27 -244.889698 0.055013 BFGS: 7178 11:21:28 -244.889917 0.050424 BFGS: 7179 11:21:28 -244.889843 0.062004 BFGS: 7180 11:21:29 -244.890061 0.046342 BFGS: 7181 11:21:29 -244.889698 0.055012 BFGS: 7182 11:21:29 -244.889917 0.050425 BFGS: 7183 11:21:30 -244.889843 0.062004 BFGS: 7184 11:21:30 -244.890061 0.046341 BFGS: 7185 11:21:30 -244.889698 0.055013 BFGS: 7186 11:21:31 -244.889917 0.050425 BFGS: 7187 11:21:31 -244.889843 0.062005 BFGS: 7188 11:21:31 -244.890061 0.046341 BFGS: 7189 11:21:32 -244.889698 0.055013 BFGS: 7190 11:21:32 -244.889917 0.050426 BFGS: 7191 11:21:32 -244.889843 0.062006 BFGS: 7192 11:21:32 -244.890061 0.046342 BFGS: 7193 11:21:33 -244.889698 0.055014 BFGS: 7194 11:21:33 -244.889917 0.050426 BFGS: 7195 11:21:34 -244.889843 0.062006 BFGS: 7196 11:21:34 -244.890061 0.046342 BFGS: 7197 11:21:35 -244.889698 0.055015 BFGS: 7198 11:21:36 -244.889917 0.050426 BFGS: 7199 11:21:37 -244.889843 0.062006 BFGS: 7200 11:21:37 -244.890061 0.046342 BFGS: 7201 11:21:37 -244.889698 0.055015 BFGS: 7202 11:21:38 -244.889917 0.050426 BFGS: 7203 11:21:38 -244.889843 0.062007 BFGS: 7204 11:21:39 -244.890061 0.046341 BFGS: 7205 11:21:39 -244.889698 0.055016 BFGS: 7206 11:21:39 -244.889917 0.050426 BFGS: 7207 11:21:40 -244.889843 0.062009 BFGS: 7208 11:21:40 -244.890061 0.046342 BFGS: 7209 11:21:40 -244.889698 0.055017 BFGS: 7210 11:21:40 -244.889917 0.050426 BFGS: 7211 11:21:40 -244.889843 0.062009 BFGS: 7212 11:21:41 -244.890061 0.046342 BFGS: 7213 11:21:41 -244.889698 0.055017 BFGS: 7214 11:21:41 -244.889917 0.050427 BFGS: 7215 11:21:41 -244.889843 0.062010 BFGS: 7216 11:21:42 -244.890061 0.046342 BFGS: 7217 11:21:42 -244.889697 0.055017 BFGS: 7218 11:21:42 -244.889917 0.050427 BFGS: 7219 11:21:43 -244.889843 0.062011 BFGS: 7220 11:21:43 -244.890061 0.046342 BFGS: 7221 11:21:43 -244.889697 0.055017 BFGS: 7222 11:21:44 -244.889917 0.050427 BFGS: 7223 11:21:44 -244.889843 0.062011 BFGS: 7224 11:21:44 -244.890061 0.046342 BFGS: 7225 11:21:44 -244.889697 0.055018 BFGS: 7226 11:21:45 -244.889917 0.050427 BFGS: 7227 11:21:45 -244.889843 0.062012 BFGS: 7228 11:21:45 -244.890061 0.046342 BFGS: 7229 11:21:45 -244.889697 0.055019 BFGS: 7230 11:21:46 -244.889917 0.050427 BFGS: 7231 11:21:46 -244.889843 0.062012 BFGS: 7232 11:21:47 -244.890061 0.046342 BFGS: 7233 11:21:47 -244.889697 0.055019 BFGS: 7234 11:21:47 -244.889917 0.050427 BFGS: 7235 11:21:47 -244.889843 0.062013 BFGS: 7236 11:21:47 -244.890061 0.046342 BFGS: 7237 11:21:48 -244.889697 0.055019 BFGS: 7238 11:21:48 -244.889917 0.050428 BFGS: 7239 11:21:49 -244.889843 0.062014 BFGS: 7240 11:21:49 -244.890061 0.046342 BFGS: 7241 11:21:49 -244.889697 0.055020 BFGS: 7242 11:21:50 -244.889917 0.050428 BFGS: 7243 11:21:50 -244.889843 0.062014 BFGS: 7244 11:21:50 -244.890061 0.046342 BFGS: 7245 11:21:51 -244.889697 0.055020 BFGS: 7246 11:21:51 -244.889917 0.050428 BFGS: 7247 11:21:51 -244.889843 0.062016 BFGS: 7248 11:21:52 -244.890061 0.046342 BFGS: 7249 11:21:52 -244.889697 0.055021 BFGS: 7250 11:21:52 -244.889917 0.050428 BFGS: 7251 11:21:53 -244.889843 0.062016 BFGS: 7252 11:21:53 -244.890061 0.046342 BFGS: 7253 11:21:53 -244.889697 0.055022 BFGS: 7254 11:21:54 -244.889917 0.050428 BFGS: 7255 11:21:54 -244.889843 0.062017 BFGS: 7256 11:21:54 -244.890061 0.046342 BFGS: 7257 11:21:55 -244.889697 0.055021 BFGS: 7258 11:21:55 -244.889917 0.050429 BFGS: 7259 11:21:55 -244.889843 0.062017 BFGS: 7260 11:21:56 -244.890061 0.046342 BFGS: 7261 11:21:56 -244.889697 0.055022 BFGS: 7262 11:21:57 -244.889917 0.050429 BFGS: 7263 11:21:57 -244.889843 0.062018 BFGS: 7264 11:21:57 -244.890061 0.046342 BFGS: 7265 11:21:57 -244.889697 0.055023 BFGS: 7266 11:21:58 -244.889917 0.050429 BFGS: 7267 11:21:58 -244.889843 0.062019 BFGS: 7268 11:21:58 -244.890061 0.046342 BFGS: 7269 11:21:59 -244.889697 0.055023 BFGS: 7270 11:21:59 -244.889917 0.050429 BFGS: 7271 11:21:59 -244.889843 0.062019 BFGS: 7272 11:21:59 -244.890061 0.046342 BFGS: 7273 11:22:00 -244.889697 0.055024 BFGS: 7274 11:22:00 -244.889917 0.050429 BFGS: 7275 11:22:00 -244.889843 0.062020 BFGS: 7276 11:22:00 -244.890061 0.046342 BFGS: 7277 11:22:01 -244.889697 0.055023 BFGS: 7278 11:22:01 -244.889917 0.050430 BFGS: 7279 11:22:01 -244.889843 0.062020 BFGS: 7280 11:22:01 -244.890061 0.046342 BFGS: 7281 11:22:02 -244.889697 0.055025 BFGS: 7282 11:22:02 -244.889917 0.050430 BFGS: 7283 11:22:02 -244.889843 0.062022 BFGS: 7284 11:22:03 -244.890061 0.046342 BFGS: 7285 11:22:03 -244.889697 0.055025 BFGS: 7286 11:22:03 -244.889917 0.050430 BFGS: 7287 11:22:04 -244.889843 0.062022 BFGS: 7288 11:22:04 -244.890061 0.046342 BFGS: 7289 11:22:04 -244.889697 0.055025 BFGS: 7290 11:22:04 -244.889917 0.050430 BFGS: 7291 11:22:05 -244.889843 0.062022 BFGS: 7292 11:22:05 -244.890061 0.046342 BFGS: 7293 11:22:05 -244.889697 0.055026 BFGS: 7294 11:22:06 -244.889916 0.050431 BFGS: 7295 11:22:06 -244.889843 0.062023 BFGS: 7296 11:22:06 -244.890061 0.046342 BFGS: 7297 11:22:07 -244.889697 0.055027 BFGS: 7298 11:22:07 -244.889916 0.050430 BFGS: 7299 11:22:07 -244.889843 0.062023 BFGS: 7300 11:22:08 -244.890061 0.046342 BFGS: 7301 11:22:08 -244.889697 0.055027 BFGS: 7302 11:22:08 -244.889916 0.050431 BFGS: 7303 11:22:09 -244.889843 0.062025 BFGS: 7304 11:22:09 -244.890061 0.046342 BFGS: 7305 11:22:09 -244.889697 0.055028 BFGS: 7306 11:22:10 -244.889916 0.050431 BFGS: 7307 11:22:10 -244.889843 0.062025 BFGS: 7308 11:22:10 -244.890061 0.046342 BFGS: 7309 11:22:11 -244.889697 0.055028 BFGS: 7310 11:22:11 -244.889916 0.050431 BFGS: 7311 11:22:11 -244.889843 0.062025 BFGS: 7312 11:22:11 -244.890061 0.046342 BFGS: 7313 11:22:12 -244.889697 0.055029 BFGS: 7314 11:22:12 -244.889916 0.050431 BFGS: 7315 11:22:12 -244.889843 0.062026 BFGS: 7316 11:22:13 -244.890061 0.046342 BFGS: 7317 11:22:13 -244.889697 0.055029 BFGS: 7318 11:22:13 -244.889916 0.050431 BFGS: 7319 11:22:13 -244.889843 0.062027 BFGS: 7320 11:22:14 -244.890061 0.046342 BFGS: 7321 11:22:14 -244.889697 0.055030 BFGS: 7322 11:22:14 -244.889916 0.050431 BFGS: 7323 11:22:14 -244.889843 0.062028 BFGS: 7324 11:22:15 -244.890061 0.046342 BFGS: 7325 11:22:15 -244.889697 0.055029 BFGS: 7326 11:22:15 -244.889916 0.050432 BFGS: 7327 11:22:16 -244.889843 0.062028 BFGS: 7328 11:22:16 -244.890061 0.046342 BFGS: 7329 11:22:16 -244.889697 0.055030 BFGS: 7330 11:22:16 -244.889916 0.050432 BFGS: 7331 11:22:17 -244.889843 0.062029 BFGS: 7332 11:22:17 -244.890061 0.046342 BFGS: 7333 11:22:18 -244.889697 0.055031 BFGS: 7334 11:22:18 -244.889916 0.050432 BFGS: 7335 11:22:18 -244.889842 0.062030 BFGS: 7336 11:22:19 -244.890061 0.046342 BFGS: 7337 11:22:19 -244.889696 0.055031 BFGS: 7338 11:22:20 -244.889916 0.050432 BFGS: 7339 11:22:20 -244.889842 0.062030 BFGS: 7340 11:22:20 -244.890061 0.046342 BFGS: 7341 11:22:21 -244.889696 0.055032 BFGS: 7342 11:22:21 -244.889916 0.050432 BFGS: 7343 11:22:21 -244.889842 0.062031 BFGS: 7344 11:22:22 -244.890061 0.046342 BFGS: 7345 11:22:22 -244.889696 0.055032 BFGS: 7346 11:22:22 -244.889916 0.050433 BFGS: 7347 11:22:23 -244.889842 0.062032 BFGS: 7348 11:22:23 -244.890061 0.046342 BFGS: 7349 11:22:23 -244.889696 0.055032 BFGS: 7350 11:22:23 -244.889916 0.050433 BFGS: 7351 11:22:24 -244.889842 0.062033 BFGS: 7352 11:22:24 -244.890061 0.046342 BFGS: 7353 11:22:24 -244.889696 0.055033 BFGS: 7354 11:22:25 -244.889916 0.050433 BFGS: 7355 11:22:25 -244.889842 0.062033 BFGS: 7356 11:22:25 -244.890061 0.046342 BFGS: 7357 11:22:26 -244.889696 0.055034 BFGS: 7358 11:22:26 -244.889916 0.050433 BFGS: 7359 11:22:26 -244.889842 0.062034 BFGS: 7360 11:22:26 -244.890061 0.046342 BFGS: 7361 11:22:27 -244.889696 0.055034 BFGS: 7362 11:22:27 -244.889916 0.050434 BFGS: 7363 11:22:27 -244.889842 0.062034 BFGS: 7364 11:22:28 -244.890061 0.046342 BFGS: 7365 11:22:28 -244.889696 0.055035 BFGS: 7366 11:22:28 -244.889916 0.050433 BFGS: 7367 11:22:28 -244.889842 0.062035 BFGS: 7368 11:22:29 -244.890061 0.046342 BFGS: 7369 11:22:29 -244.889696 0.055034 BFGS: 7370 11:22:29 -244.889916 0.050434 BFGS: 7371 11:22:30 -244.889842 0.062035 BFGS: 7372 11:22:30 -244.890061 0.046342 BFGS: 7373 11:22:30 -244.889696 0.055036 BFGS: 7374 11:22:31 -244.889916 0.050434 BFGS: 7375 11:22:31 -244.889842 0.062036 BFGS: 7376 11:22:32 -244.890061 0.046342 BFGS: 7377 11:22:32 -244.889696 0.055037 BFGS: 7378 11:22:32 -244.889916 0.050434 BFGS: 7379 11:22:33 -244.889842 0.062037 BFGS: 7380 11:22:33 -244.890061 0.046342 BFGS: 7381 11:22:33 -244.889696 0.055036 BFGS: 7382 11:22:33 -244.889916 0.050435 BFGS: 7383 11:22:34 -244.889842 0.062037 BFGS: 7384 11:22:34 -244.890061 0.046342 BFGS: 7385 11:22:34 -244.889696 0.055036 BFGS: 7386 11:22:34 -244.889916 0.050435 BFGS: 7387 11:22:35 -244.889842 0.062038 BFGS: 7388 11:22:35 -244.890061 0.046342 BFGS: 7389 11:22:35 -244.889696 0.055037 BFGS: 7390 11:22:36 -244.889916 0.050435 BFGS: 7391 11:22:37 -244.889842 0.062038 BFGS: 7392 11:22:37 -244.890061 0.046342 BFGS: 7393 11:22:37 -244.889696 0.055037 BFGS: 7394 11:22:38 -244.889916 0.050435 BFGS: 7395 11:22:38 -244.889842 0.062039 BFGS: 7396 11:22:39 -244.890061 0.046342 BFGS: 7397 11:22:39 -244.889696 0.055038 BFGS: 7398 11:22:39 -244.889916 0.050435 BFGS: 7399 11:22:40 -244.889842 0.062040 BFGS: 7400 11:22:40 -244.890061 0.046342 BFGS: 7401 11:22:40 -244.889696 0.055038 BFGS: 7402 11:22:41 -244.889916 0.050435 BFGS: 7403 11:22:41 -244.889842 0.062040 BFGS: 7404 11:22:42 -244.890061 0.046342 BFGS: 7405 11:22:42 -244.889696 0.055039 BFGS: 7406 11:22:43 -244.889916 0.050435 BFGS: 7407 11:22:43 -244.889842 0.062041 BFGS: 7408 11:22:44 -244.890061 0.046342 BFGS: 7409 11:22:44 -244.889696 0.055039 BFGS: 7410 11:22:44 -244.889916 0.050436 BFGS: 7411 11:22:44 -244.889842 0.062040 BFGS: 7412 11:22:45 -244.890061 0.046342 BFGS: 7413 11:22:45 -244.889696 0.055040 BFGS: 7414 11:22:46 -244.889916 0.050436 BFGS: 7415 11:22:46 -244.889842 0.062041 BFGS: 7416 11:22:46 -244.890061 0.046342 BFGS: 7417 11:22:47 -244.889696 0.055040 BFGS: 7418 11:22:47 -244.889916 0.050436 BFGS: 7419 11:22:47 -244.889842 0.062042 BFGS: 7420 11:22:47 -244.890061 0.046342 BFGS: 7421 11:22:48 -244.889696 0.055042 BFGS: 7422 11:22:48 -244.889916 0.050436 BFGS: 7423 11:22:48 -244.889842 0.062043 BFGS: 7424 11:22:48 -244.890061 0.046342 BFGS: 7425 11:22:49 -244.889696 0.055042 BFGS: 7426 11:22:49 -244.889916 0.050436 BFGS: 7427 11:22:49 -244.889842 0.062043 BFGS: 7428 11:22:50 -244.890061 0.046342 BFGS: 7429 11:22:50 -244.889696 0.055041 BFGS: 7430 11:22:50 -244.889916 0.050437 BFGS: 7431 11:22:51 -244.889842 0.062044 BFGS: 7432 11:22:51 -244.890061 0.046342 BFGS: 7433 11:22:51 -244.889696 0.055042 BFGS: 7434 11:22:52 -244.889916 0.050437 BFGS: 7435 11:22:52 -244.889842 0.062045 BFGS: 7436 11:22:52 -244.890061 0.046342 BFGS: 7437 11:22:53 -244.889696 0.055043 BFGS: 7438 11:22:53 -244.889916 0.050437 BFGS: 7439 11:22:53 -244.889842 0.062046 BFGS: 7440 11:22:54 -244.890061 0.046342 BFGS: 7441 11:22:54 -244.889696 0.055042 BFGS: 7442 11:22:54 -244.889916 0.050437 BFGS: 7443 11:22:54 -244.889842 0.062047 BFGS: 7444 11:22:55 -244.890061 0.046342 BFGS: 7445 11:22:55 -244.889696 0.055044 BFGS: 7446 11:22:55 -244.889916 0.050437 BFGS: 7447 11:22:56 -244.889842 0.062047 BFGS: 7448 11:22:56 -244.890061 0.046342 BFGS: 7449 11:22:56 -244.889696 0.055044 BFGS: 7450 11:22:57 -244.889916 0.050437 BFGS: 7451 11:22:57 -244.889842 0.062048 BFGS: 7452 11:22:58 -244.890061 0.046342 BFGS: 7453 11:22:58 -244.889696 0.055044 BFGS: 7454 11:22:58 -244.889916 0.050438 BFGS: 7455 11:22:58 -244.889842 0.062048 BFGS: 7456 11:22:59 -244.890061 0.046343 BFGS: 7457 11:22:59 -244.889695 0.055045 BFGS: 7458 11:23:00 -244.889916 0.050438 BFGS: 7459 11:23:00 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0.062344 BFGS: 9820 11:33:59 -244.890062 0.046351 BFGS: 9821 11:34:00 -244.889680 0.055238 BFGS: 9822 11:34:00 -244.889909 0.050510 BFGS: 9823 11:34:00 -244.889833 0.062345 BFGS: 9824 11:34:00 -244.890062 0.046351 BFGS: 9825 11:34:00 -244.889680 0.055238 BFGS: 9826 11:34:01 -244.889909 0.050511 BFGS: 9827 11:34:01 -244.889833 0.062345 BFGS: 9828 11:34:01 -244.890062 0.046351 BFGS: 9829 11:34:01 -244.889680 0.055238 BFGS: 9830 11:34:01 -244.889909 0.050511 BFGS: 9831 11:34:02 -244.889833 0.062345 BFGS: 9832 11:34:02 -244.890062 0.046351 BFGS: 9833 11:34:02 -244.889680 0.055238 BFGS: 9834 11:34:02 -244.889909 0.050511 BFGS: 9835 11:34:02 -244.889833 0.062346 BFGS: 9836 11:34:02 -244.890062 0.046351 BFGS: 9837 11:34:02 -244.889680 0.055239 BFGS: 9838 11:34:02 -244.889909 0.050511 BFGS: 9839 11:34:03 -244.889833 0.062346 BFGS: 9840 11:34:03 -244.890062 0.046351 BFGS: 9841 11:34:03 -244.889680 0.055239 BFGS: 9842 11:34:03 -244.889909 0.050511 BFGS: 9843 11:34:03 -244.889833 0.062347 BFGS: 9844 11:34:03 -244.890062 0.046351 BFGS: 9845 11:34:03 -244.889680 0.055239 BFGS: 9846 11:34:04 -244.889909 0.050511 BFGS: 9847 11:34:04 -244.889833 0.062347 BFGS: 9848 11:34:04 -244.890062 0.046351 BFGS: 9849 11:34:04 -244.889680 0.055240 BFGS: 9850 11:34:04 -244.889909 0.050511 BFGS: 9851 11:34:04 -244.889833 0.062348 BFGS: 9852 11:34:04 -244.890062 0.046351 BFGS: 9853 11:34:04 -244.889680 0.055239 BFGS: 9854 11:34:04 -244.889909 0.050511 BFGS: 9855 11:34:04 -244.889833 0.062348 BFGS: 9856 11:34:04 -244.890062 0.046351 BFGS: 9857 11:34:05 -244.889680 0.055240 BFGS: 9858 11:34:05 -244.889909 0.050511 BFGS: 9859 11:34:05 -244.889833 0.062349 BFGS: 9860 11:34:05 -244.890062 0.046351 BFGS: 9861 11:34:05 -244.889680 0.055240 BFGS: 9862 11:34:05 -244.889909 0.050511 BFGS: 9863 11:34:05 -244.889833 0.062349 BFGS: 9864 11:34:05 -244.890062 0.046351 BFGS: 9865 11:34:05 -244.889679 0.055240 BFGS: 9866 11:34:06 -244.889909 0.050512 BFGS: 9867 11:34:06 -244.889833 0.062350 BFGS: 9868 11:34:06 -244.890062 0.046351 BFGS: 9869 11:34:06 -244.889679 0.055241 BFGS: 9870 11:34:06 -244.889909 0.050511 BFGS: 9871 11:34:06 -244.889833 0.062350 BFGS: 9872 11:34:06 -244.890062 0.046351 BFGS: 9873 11:34:06 -244.889679 0.055242 BFGS: 9874 11:34:06 -244.889909 0.050511 BFGS: 9875 11:34:06 -244.889833 0.062350 BFGS: 9876 11:34:07 -244.890062 0.046351 BFGS: 9877 11:34:07 -244.889679 0.055241 BFGS: 9878 11:34:07 -244.889909 0.050512 BFGS: 9879 11:34:07 -244.889833 0.062350 BFGS: 9880 11:34:07 -244.890062 0.046351 BFGS: 9881 11:34:07 -244.889679 0.055242 BFGS: 9882 11:34:07 -244.889909 0.050511 BFGS: 9883 11:34:08 -244.889833 0.062351 BFGS: 9884 11:34:08 -244.890062 0.046351 BFGS: 9885 11:34:08 -244.889679 0.055241 BFGS: 9886 11:34:08 -244.889909 0.050512 BFGS: 9887 11:34:09 -244.889833 0.062352 BFGS: 9888 11:34:09 -244.890062 0.046351 BFGS: 9889 11:34:09 -244.889679 0.055241 BFGS: 9890 11:34:09 -244.889909 0.050512 BFGS: 9891 11:34:09 -244.889833 0.062352 BFGS: 9892 11:34:09 -244.890062 0.046351 BFGS: 9893 11:34:09 -244.889679 0.055242 BFGS: 9894 11:34:10 -244.889909 0.050512 BFGS: 9895 11:34:10 -244.889833 0.062352 BFGS: 9896 11:34:10 -244.890062 0.046351 BFGS: 9897 11:34:11 -244.889679 0.055243 BFGS: 9898 11:34:11 -244.889909 0.050512 BFGS: 9899 11:34:11 -244.889833 0.062352 BFGS: 9900 11:34:12 -244.890062 0.046351 BFGS: 9901 11:34:12 -244.889679 0.055242 BFGS: 9902 11:34:12 -244.889909 0.050512 BFGS: 9903 11:34:12 -244.889833 0.062352 BFGS: 9904 11:34:12 -244.890062 0.046351 BFGS: 9905 11:34:12 -244.889679 0.055242 BFGS: 9906 11:34:12 -244.889909 0.050513 BFGS: 9907 11:34:12 -244.889833 0.062354 BFGS: 9908 11:34:13 -244.890062 0.046351 BFGS: 9909 11:34:13 -244.889679 0.055243 BFGS: 9910 11:34:13 -244.889909 0.050512 BFGS: 9911 11:34:13 -244.889832 0.062354 BFGS: 9912 11:34:13 -244.890062 0.046351 BFGS: 9913 11:34:13 -244.889679 0.055243 BFGS: 9914 11:34:13 -244.889909 0.050512 BFGS: 9915 11:34:13 -244.889832 0.062354 BFGS: 9916 11:34:13 -244.890062 0.046352 BFGS: 9917 11:34:13 -244.889679 0.055243 BFGS: 9918 11:34:13 -244.889909 0.050513 BFGS: 9919 11:34:13 -244.889832 0.062355 BFGS: 9920 11:34:13 -244.890062 0.046351 BFGS: 9921 11:34:14 -244.889679 0.055244 BFGS: 9922 11:34:14 -244.889909 0.050512 BFGS: 9923 11:34:14 -244.889832 0.062355 BFGS: 9924 11:34:14 -244.890062 0.046352 BFGS: 9925 11:34:14 -244.889679 0.055244 BFGS: 9926 11:34:14 -244.889909 0.050512 BFGS: 9927 11:34:14 -244.889832 0.062355 BFGS: 9928 11:34:14 -244.890062 0.046351 BFGS: 9929 11:34:14 -244.889679 0.055244 BFGS: 9930 11:34:14 -244.889909 0.050513 BFGS: 9931 11:34:14 -244.889832 0.062356 BFGS: 9932 11:34:14 -244.890062 0.046351 BFGS: 9933 11:34:14 -244.889679 0.055244 BFGS: 9934 11:34:14 -244.889909 0.050513 BFGS: 9935 11:34:15 -244.889832 0.062356 BFGS: 9936 11:34:15 -244.890062 0.046351 BFGS: 9937 11:34:15 -244.889679 0.055244 BFGS: 9938 11:34:15 -244.889909 0.050513 BFGS: 9939 11:34:15 -244.889832 0.062356 BFGS: 9940 11:34:15 -244.890062 0.046352 BFGS: 9941 11:34:15 -244.889679 0.055245 BFGS: 9942 11:34:15 -244.889909 0.050513 BFGS: 9943 11:34:15 -244.889832 0.062357 BFGS: 9944 11:34:15 -244.890062 0.046351 BFGS: 9945 11:34:16 -244.889679 0.055245 BFGS: 9946 11:34:16 -244.889909 0.050513 BFGS: 9947 11:34:16 -244.889832 0.062357 BFGS: 9948 11:34:16 -244.890062 0.046351 BFGS: 9949 11:34:16 -244.889679 0.055245 BFGS: 9950 11:34:16 -244.889909 0.050513 BFGS: 9951 11:34:16 -244.889832 0.062358 BFGS: 9952 11:34:16 -244.890062 0.046352 BFGS: 9953 11:34:16 -244.889679 0.055246 BFGS: 9954 11:34:16 -244.889909 0.050513 BFGS: 9955 11:34:16 -244.889832 0.062358 BFGS: 9956 11:34:16 -244.890062 0.046352 BFGS: 9957 11:34:17 -244.889679 0.055246 BFGS: 9958 11:34:17 -244.889909 0.050513 BFGS: 9959 11:34:17 -244.889832 0.062358 BFGS: 9960 11:34:17 -244.890062 0.046352 BFGS: 9961 11:34:17 -244.889679 0.055247 BFGS: 9962 11:34:17 -244.889909 0.050513 BFGS: 9963 11:34:17 -244.889832 0.062359 BFGS: 9964 11:34:18 -244.890062 0.046352 BFGS: 9965 11:34:18 -244.889679 0.055246 BFGS: 9966 11:34:18 -244.889909 0.050513 BFGS: 9967 11:34:18 -244.889832 0.062360 BFGS: 9968 11:34:19 -244.890062 0.046351 BFGS: 9969 11:34:19 -244.889679 0.055246 BFGS: 9970 11:34:19 -244.889909 0.050514 BFGS: 9971 11:34:19 -244.889832 0.062360 BFGS: 9972 11:34:19 -244.890062 0.046352 BFGS: 9973 11:34:20 -244.889679 0.055246 BFGS: 9974 11:34:20 -244.889909 0.050514 BFGS: 9975 11:34:20 -244.889832 0.062360 BFGS: 9976 11:34:20 -244.890062 0.046351 BFGS: 9977 11:34:21 -244.889679 0.055246 BFGS: 9978 11:34:21 -244.889909 0.050514 BFGS: 9979 11:34:21 -244.889832 0.062361 BFGS: 9980 11:34:22 -244.890062 0.046351 BFGS: 9981 11:34:22 -244.889679 0.055246 BFGS: 9982 11:34:22 -244.889909 0.050514 BFGS: 9983 11:34:23 -244.889832 0.062361 BFGS: 9984 11:34:23 -244.890062 0.046352 BFGS: 9985 11:34:23 -244.889679 0.055247 BFGS: 9986 11:34:24 -244.889909 0.050514 BFGS: 9987 11:34:24 -244.889832 0.062362 BFGS: 9988 11:34:24 -244.890062 0.046352 BFGS: 9989 11:34:25 -244.889679 0.055247 BFGS: 9990 11:34:25 -244.889909 0.050514 BFGS: 9991 11:34:25 -244.889832 0.062363 BFGS: 9992 11:34:26 -244.890062 0.046352 BFGS: 9993 11:34:26 -244.889679 0.055248 BFGS: 9994 11:34:26 -244.889909 0.050514 BFGS: 9995 11:34:26 -244.889832 0.062363 BFGS: 9996 11:34:26 -244.890062 0.046352 BFGS: 9997 11:34:26 -244.889679 0.055247 BFGS: 9998 11:34:26 -244.889909 0.050514 BFGS: 9999 11:34:26 -244.889832 0.062363 BFGS: 10000 11:34:26 -244.890062 0.046351 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.03937730270723947 eV/Angstrom Maximum stress component: 0.0003307791756095474 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O'] basis = [[0.07624234 0.66946151 0.36213227] [0.92375766 0.33053849 0.63786773] [0.72714705 0.66899226 0.12869994] [0.27285295 0.33100774 0.87130006] [0.22714098 0.33120047 0.3712886 ] [0.77285902 0.66879953 0.6287114 ] [0.55569923 0.74653922 0.35966553] [0.44430077 0.25346078 0.64033447] [0.05566748 0.25349302 0.14036736] [0.94433252 0.74650698 0.85963264] [0.57624767 0.33060221 0.13786357] [0.42375233 0.66939779 0.86213643] [0.6940104 0.70573533 0.00107251] [0.3059896 0.29426467 0.99892749] [0.98479232 0.16844201 0.20737258] [0.01520768 0.83155799 0.79262742] [0.48483477 0.83159723 0.29268886] [0.51516523 0.16840277 0.70731114] [0.00762987 0.3367577 0.04266227] [0.99237013 0.6632423 0.95733773] [0.50765269 0.66321197 0.4573513 ] [0.49234731 0.33678803 0.5426487 ] [0.1097415 0.09689654 0.06213299] [0.8902585 0.90310346 0.93786701] [0.60979172 0.90313519 0.43792425] [0.39020828 0.09686481 0.56207575] [0.1940137 0.29446126 0.49893154] [0.8059863 0.70553874 0.50106846] [0.30568884 0.45603312 0.40733401] [0.69431116 0.54396688 0.59266599] [0.80568581 0.54421057 0.09262871] [0.19431419 0.45578943 0.90737129] [0.26248945 0.15229061 0.29110128] [0.73751055 0.84770939 0.70889872] [0.76250917 0.84791494 0.20889493] [0.23749083 0.15208506 0.79110507] [0.06225562 0.01130934 0.57860547] [0.93774438 0.98869066 0.42139453] [0.56224036 0.98876577 0.9213712 ] [0.43775964 0.01123423 0.0786288 ] [0.19969536 0.74082493 0.56332206] [0.80030464 0.25917507 0.43667794] [0.699671 0.25937975 0.9366273 ] [0.300329 0.74062025 0.0633727 ] [0.62407417 0.18717854 0.98595889] [0.37592583 0.81282146 0.01404111] [0.12408796 0.81295004 0.5140117 ] [0.87591204 0.18704996 0.4859883 ] [0.6301903 0.56109636 0.2263649 ] [0.3698097 0.43890364 0.7736351 ] [0.13017903 0.43900773 0.27363095] [0.86982097 0.56099227 0.72636905] [0.47703325 0.25435598 0.20727924] [0.52296675 0.74564402 0.79272076] [0.97701328 0.74560197 0.29274278] [0.02298672 0.25439803 0.70725722]] cellpar = Cell([[11.02219318897399, -0.014508241726373227, -0.696977091592479], [-0.0018852023634427242, 5.512693463250298, -0.12511012048419962], [0.4667681094677774, -1.6502453051813102, 7.409246193985452]]) forces = [[-1.48748493e-03 1.41162969e-03 -7.42448824e-04] [ 1.48748493e-03 -1.41162969e-03 7.42448824e-04] [-3.70501461e-02 -1.38520994e-02 6.17284776e-03] [ 3.70501461e-02 1.38520994e-02 -6.17284776e-03] [ 3.93773027e-02 -1.46281071e-02 1.54758471e-03] [-3.93773027e-02 1.46281071e-02 -1.54758471e-03] [ 3.74715847e-04 -1.97256553e-05 -3.84523774e-04] [-3.74715847e-04 1.97256553e-05 3.84523774e-04] [-4.41884470e-04 -9.54388058e-06 -3.54185899e-04] [ 4.41884470e-04 9.54388058e-06 3.54185899e-04] [ 1.07639732e-03 1.32987667e-03 -8.57559793e-04] [-1.07639732e-03 -1.32987667e-03 8.57559793e-04] [ 7.24174737e-04 -7.26499411e-04 1.74082733e-03] [-7.24174737e-04 7.26499411e-04 -1.74082733e-03] [-3.23459421e-06 6.04822249e-06 -4.67633135e-06] [ 3.23459421e-06 -6.04822249e-06 4.67633135e-06] [ 7.93078223e-07 2.06720516e-06 2.84195975e-06] [-7.93078223e-07 -2.06720516e-06 -2.84195975e-06] [-2.37077474e-06 -5.41401060e-07 -4.95258580e-06] [ 2.37077474e-06 5.41401060e-07 4.95258580e-06] [-1.10386986e-06 -2.60498585e-06 4.65330563e-06] [ 1.10386986e-06 2.60498585e-06 -4.65330563e-06] [-4.38229553e-06 -3.39479423e-06 -7.73237843e-06] [ 4.38229553e-06 3.39479423e-06 7.73237843e-06] [-1.91606746e-07 -5.75883402e-06 6.73187024e-06] [ 1.91606746e-07 5.75883402e-06 -6.73187024e-06] [-5.46055694e-04 -7.47432926e-04 1.91917170e-03] [ 5.46055694e-04 7.47432926e-04 -1.91917170e-03] [ 1.72313309e-03 1.17989991e-03 4.43508773e-04] [-1.72313309e-03 -1.17989991e-03 -4.43508773e-04] [-1.57125408e-03 1.12315282e-03 6.31949040e-04] [ 1.57125408e-03 -1.12315282e-03 -6.31949040e-04] [ 6.50485250e-04 -1.63978485e-03 -1.20850784e-03] [-6.50485250e-04 1.63978485e-03 1.20850784e-03] [-7.65639277e-04 -1.55797461e-03 -1.06312791e-03] [ 7.65639277e-04 1.55797461e-03 1.06312791e-03] [-3.08523691e-06 3.65431198e-06 -1.00690274e-06] [ 3.08523691e-06 -3.65431198e-06 1.00690274e-06] [-8.71688370e-07 -4.31711197e-06 -3.80486174e-06] [ 8.71688370e-07 4.31711197e-06 3.80486174e-06] [ 4.27340857e-06 -4.09063098e-06 7.43442946e-06] [-4.27340857e-06 4.09063098e-06 -7.43442946e-06] [-1.24907422e-05 -8.25065230e-06 6.87482622e-06] [ 1.24907422e-05 8.25065230e-06 -6.87482622e-06] [ 8.43327281e-05 1.49545788e-05 -3.06854695e-04] [-8.43327281e-05 -1.49545788e-05 3.06854695e-04] [-1.57079017e-04 -1.85878082e-05 -2.68863426e-04] [ 1.57079017e-04 1.85878082e-05 2.68863426e-04] [ 1.84612323e-02 1.36371674e-02 -1.41140863e-02] [-1.84612323e-02 -1.36371674e-02 1.41140863e-02] [-2.11087959e-02 1.43869501e-02 -1.22934412e-02] [ 2.11087959e-02 -1.43869501e-02 1.22934412e-02] [-2.01811155e-02 1.07536480e-04 1.10296773e-02] [ 2.01811155e-02 -1.07536480e-04 -1.10296773e-02] [ 2.08076331e-02 -3.19240623e-05 8.03634793e-03] [-2.08076331e-02 3.19240623e-05 -8.03634793e-03]] stress = [-3.29384654e-05 -1.14183232e-05 4.44560982e-05 1.45148653e-06 -3.30779176e-04 9.67899094e-05] energy per atom = -4.329825884720543 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A3B8C2D_aP56_2_6i_16i_4i_2i, while relaxed is A3B8C2D_mP56_14_3e_8e_2e_e. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.