element(s): ['H', 'N', 'O'] AFLOW prototype label: A5B3C3_mP44_14_5e_3e_3e Parameter names: ['a', 'b/a', 'c/a', 'beta', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['11.4728', '0.58720626', '0.88032564', '140.7038', '0.18414071', '0.67712502', '0.55062421', '0.34012316', '0.71155788', '0.80122187', '0.45303528', '0.81114502', '0.64696441', '0.5047724', '0.90379591', '0.84259812', '0.29943984', '0.96184227', '0.58159993', '0.32452543', '0.67643301', '0.68964605', '0.39602434', '0.85169009', '0.68580764', '0.79653723', '0.78776209', '0.18798485', '0.94217565', '0.78042563', '0.38127414', '0.77763821', '0.69194475', '0.063784213', '0.66150014', '0.89554521', '0.11039061'] Parameter values for parameter set 1: ['10.5042', '0.62996706', '0.93499743', '136.9786', '0.81547225', '0.034005178', '0.098991284', '0.97830708', '0.19011122', '0.1631245', '0.0072118383', '0.10183579', '0.34462436', '0.81360272', '0.299717', '0.28120376', '0.68118299', '0.32568897', '0.044780968', '0.90727945', '0.15090972', '0.19404999', '0.81938749', '0.32889393', '0.18299182', '0.7025937', '0.77225827', '0.31230258', '0.85397124', '0.8672569', '0.39746417', '0.699781', '0.67402942', '0.42005047', '0.56371267', '0.78329366', '0.12641132'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'O', 'O', 'O'] representative atom coordinates = [[0.81585929 0.67712502 0.6335165 ] [0.65987684 0.71155788 0.53890129] [0.54696472 0.81114502 0.80607087] [0.4952276 0.90379591 0.66217428] [0.70056016 0.96184227 0.71783991] [0.67547457 0.67643301 0.63487938] [0.60397566 0.85169009 0.7102167 ] [0.20346277 0.78776209 0.60855238] [0.05782435 0.78042563 0.56090151] [0.22236179 0.69194475 0.713854 ] [0.33849986 0.89554521 0.55110953]] spacegroup = 14 cell = [[7.368, 0, 0], [0, 6.7369, 0], [1.6739886117296, 0, 9.9601065339583]] ========================================= Step Time Energy fmax BFGS: 0 15:37:10 -147.403040 15.387700 BFGS: 1 15:37:10 -151.030680 4.217827 BFGS: 2 15:37:11 -153.191215 4.938615 BFGS: 3 15:37:11 -154.942758 4.710323 BFGS: 4 15:37:11 -156.534608 5.080075 BFGS: 5 15:37:11 -158.246964 6.180400 BFGS: 6 15:37:11 -159.333622 4.235294 BFGS: 7 15:37:11 -158.448780 12.722906 BFGS: 8 15:37:12 -159.050528 4.934704 BFGS: 9 15:37:12 -159.128906 7.581990 BFGS: 10 15:37:12 -159.729717 1.804839 BFGS: 11 15:37:13 -159.863254 1.506337 BFGS: 12 15:37:13 -159.637873 16.192748 BFGS: 13 15:37:13 -160.123827 1.725539 BFGS: 14 15:37:13 -160.262275 1.600050 BFGS: 15 15:37:14 -160.661903 0.696550 BFGS: 16 15:37:14 -160.551252 12.590544 BFGS: 17 15:37:14 -160.959500 3.671222 BFGS: 18 15:37:14 -161.249918 2.378030 BFGS: 19 15:37:14 -161.543077 2.800469 BFGS: 20 15:37:15 -162.043149 3.514337 BFGS: 21 15:37:15 -162.426426 3.741349 BFGS: 22 15:37:15 -162.477724 4.428832 BFGS: 23 15:37:16 -162.043218 12.878312 BFGS: 24 15:37:16 -162.809671 3.987979 BFGS: 25 15:37:16 -163.113755 3.963863 BFGS: 26 15:37:16 -162.857235 19.366573 BFGS: 27 15:37:17 -163.254955 2.392262 BFGS: 28 15:37:17 -163.294020 0.841537 BFGS: 29 15:37:17 -163.350268 2.926073 BFGS: 30 15:37:17 -163.375286 1.769915 BFGS: 31 15:37:18 -163.410130 0.375592 BFGS: 32 15:37:18 -163.427942 0.850350 BFGS: 33 15:37:18 -163.441461 1.035974 BFGS: 34 15:37:19 -163.450780 0.734181 BFGS: 35 15:37:19 -163.462661 0.451702 BFGS: 36 15:37:19 -163.477775 0.658143 BFGS: 37 15:37:19 -163.501804 0.698157 BFGS: 38 15:37:19 -163.530961 0.584883 BFGS: 39 15:37:20 -163.553338 0.461842 BFGS: 40 15:37:20 -163.578646 0.505773 BFGS: 41 15:37:20 -163.602745 0.533337 BFGS: 42 15:37:21 -163.631168 0.519205 BFGS: 43 15:37:21 -163.659489 0.515621 BFGS: 44 15:37:21 -163.686943 0.563940 BFGS: 45 15:37:21 -163.719976 0.582710 BFGS: 46 15:37:22 -163.749564 0.596322 BFGS: 47 15:37:22 -163.782735 0.547831 BFGS: 48 15:37:22 -163.823188 0.457354 BFGS: 49 15:37:22 -163.866807 0.572605 BFGS: 50 15:37:23 -163.900172 0.749402 BFGS: 51 15:37:23 -163.940035 0.688735 BFGS: 52 15:37:23 -163.976294 0.622158 BFGS: 53 15:37:23 -164.007947 0.479131 BFGS: 54 15:37:24 -164.029852 0.450929 BFGS: 55 15:37:24 -164.055536 0.570102 BFGS: 56 15:37:24 -164.079819 0.682291 BFGS: 57 15:37:25 -164.103801 0.781475 BFGS: 58 15:37:25 -164.126891 0.842628 BFGS: 59 15:37:26 -164.149666 0.891540 BFGS: 60 15:37:26 -164.171587 0.929663 BFGS: 61 15:37:26 -164.193031 0.962948 BFGS: 62 15:37:27 -164.214587 0.992050 BFGS: 63 15:37:27 -164.235405 1.018049 BFGS: 64 15:37:28 -164.256415 1.042279 BFGS: 65 15:37:28 -164.278962 1.063461 BFGS: 66 15:37:29 -164.299508 1.080986 BFGS: 67 15:37:29 -164.320626 1.097977 BFGS: 68 15:37:30 -164.340919 1.112550 BFGS: 69 15:37:30 -164.362713 1.123418 BFGS: 70 15:37:30 -164.384910 1.129566 BFGS: 71 15:37:31 -164.405112 1.145212 BFGS: 72 15:37:31 -164.428099 1.135611 BFGS: 73 15:37:32 -164.448817 1.165954 BFGS: 74 15:37:32 -164.471686 1.123307 BFGS: 75 15:37:32 -164.492214 1.192153 BFGS: 76 15:37:33 -164.511962 1.083135 BFGS: 77 15:37:33 -164.531463 1.223253 BFGS: 78 15:37:34 -164.551953 1.095134 BFGS: 79 15:37:35 -164.571452 1.180928 BFGS: 80 15:37:35 -164.591604 1.123680 BFGS: 81 15:37:36 -164.613915 1.153612 BFGS: 82 15:37:36 -164.633600 1.121531 BFGS: 83 15:37:37 -164.654643 1.131184 BFGS: 84 15:37:37 -164.674168 1.107644 BFGS: 85 15:37:37 -164.693421 1.105276 BFGS: 86 15:37:38 -164.713619 1.082408 BFGS: 87 15:37:38 -164.732648 1.074755 BFGS: 88 15:37:39 -164.751637 1.048718 BFGS: 89 15:37:39 -164.771201 1.037656 BFGS: 90 15:37:39 -164.792742 1.008904 BFGS: 91 15:37:40 -164.817577 0.999413 BFGS: 92 15:37:40 -164.835920 0.973577 BFGS: 93 15:37:41 -164.853972 0.831521 BFGS: 94 15:37:41 -164.873118 0.931220 BFGS: 95 15:37:41 -164.893673 0.792186 BFGS: 96 15:37:42 -164.911938 0.877260 BFGS: 97 15:37:42 -164.930180 0.849634 BFGS: 98 15:37:43 -164.946003 0.701363 BFGS: 99 15:37:43 -164.963656 0.796840 BFGS: 100 15:37:43 -164.980425 0.749203 BFGS: 101 15:37:44 -164.996983 0.730479 BFGS: 102 15:37:44 -165.013526 0.662016 BFGS: 103 15:37:44 -165.028684 0.577465 BFGS: 104 15:37:45 -165.047366 0.556968 BFGS: 105 15:37:45 -165.072797 0.618213 BFGS: 106 15:37:46 -165.094836 0.423989 BFGS: 107 15:37:46 -165.111849 0.552795 BFGS: 108 15:37:46 -165.127959 0.391103 BFGS: 109 15:37:47 -165.144849 0.425136 BFGS: 110 15:37:47 -165.167249 0.300579 BFGS: 111 15:37:47 -165.190752 0.352004 BFGS: 112 15:37:48 -165.206402 0.297871 BFGS: 113 15:37:48 -165.222080 0.302185 BFGS: 114 15:37:49 -165.239936 0.306596 BFGS: 115 15:37:49 -165.254764 0.310741 BFGS: 116 15:37:50 -165.271809 0.315126 BFGS: 117 15:37:50 -165.290136 0.318661 BFGS: 118 15:37:51 -165.307706 0.369504 BFGS: 119 15:37:51 -165.329131 0.367678 BFGS: 120 15:37:51 -165.347448 0.454760 BFGS: 121 15:37:52 -165.365098 0.438754 BFGS: 122 15:37:52 -165.381468 0.565965 BFGS: 123 15:37:52 -165.401481 0.530259 BFGS: 124 15:37:53 -165.420248 0.686473 BFGS: 125 15:37:53 -165.441164 0.814143 BFGS: 126 15:37:53 -165.461420 0.832051 BFGS: 127 15:37:54 -165.482497 0.956336 BFGS: 128 15:37:54 -165.503906 0.968411 BFGS: 129 15:37:54 -165.526702 1.107527 BFGS: 130 15:37:54 -165.562402 1.058180 BFGS: 131 15:37:55 -165.584876 1.245415 BFGS: 132 15:37:55 -165.607925 1.180597 BFGS: 133 15:37:56 -165.633280 1.401303 BFGS: 134 15:37:56 -165.661280 1.371016 BFGS: 135 15:37:57 -165.691746 1.543717 BFGS: 136 15:37:57 -165.723752 1.487983 BFGS: 137 15:37:58 -165.757758 1.667303 BFGS: 138 15:37:58 -165.793322 1.576446 BFGS: 139 15:37:58 -165.837541 1.739393 BFGS: 140 15:37:59 -165.874926 1.577512 BFGS: 141 15:38:00 -165.916454 1.712282 BFGS: 142 15:38:00 -165.960832 1.302478 BFGS: 143 15:38:00 -165.992317 1.308764 BFGS: 144 15:38:01 -166.018070 1.012456 BFGS: 145 15:38:01 -166.039358 0.899333 BFGS: 146 15:38:02 -166.060032 0.708660 BFGS: 147 15:38:02 -166.078270 0.562403 BFGS: 148 15:38:02 -166.095106 0.408921 BFGS: 149 15:38:02 -166.111076 0.300955 BFGS: 150 15:38:03 -166.123060 0.271229 BFGS: 151 15:38:03 -166.135475 0.307904 BFGS: 152 15:38:03 -166.148098 0.178014 BFGS: 153 15:38:04 -166.155329 0.191612 BFGS: 154 15:38:04 -166.163603 0.207273 BFGS: 155 15:38:04 -166.171052 0.222379 BFGS: 156 15:38:05 -166.178610 0.243117 BFGS: 157 15:38:05 -166.187478 0.284511 BFGS: 158 15:38:06 -166.196961 0.349436 BFGS: 159 15:38:06 -166.207680 0.410475 BFGS: 160 15:38:07 -166.216909 0.411308 BFGS: 161 15:38:07 -166.223419 0.364605 BFGS: 162 15:38:07 -166.230586 0.328745 BFGS: 163 15:38:08 -166.236895 0.289605 BFGS: 164 15:38:08 -166.244361 0.262344 BFGS: 165 15:38:08 -166.252436 0.289865 BFGS: 166 15:38:09 -166.264176 0.353337 BFGS: 167 15:38:09 -166.270530 0.359028 BFGS: 168 15:38:10 -166.277128 0.309734 BFGS: 169 15:38:10 -166.282344 0.213208 BFGS: 170 15:38:10 -166.289403 0.152583 BFGS: 171 15:38:11 -166.298001 0.171698 BFGS: 172 15:38:11 -166.300214 0.169723 BFGS: 173 15:38:12 -166.303801 0.337081 BFGS: 174 15:38:12 -166.306810 0.521765 BFGS: 175 15:38:12 -166.310229 0.548304 BFGS: 176 15:38:13 -166.313712 0.792966 BFGS: 177 15:38:13 -166.320093 0.586839 BFGS: 178 15:38:13 -166.325941 0.527798 BFGS: 179 15:38:14 -166.332624 0.335502 BFGS: 180 15:38:14 -166.340418 0.295437 BFGS: 181 15:38:14 -166.350000 0.435164 BFGS: 182 15:38:15 -166.361079 0.552855 BFGS: 183 15:38:15 -166.373702 0.583880 BFGS: 184 15:38:16 -166.384148 0.584256 BFGS: 185 15:38:16 -166.395996 0.368175 BFGS: 186 15:38:16 -166.400565 0.645240 BFGS: 187 15:38:17 -166.499034 0.928624 BFGS: 188 15:38:17 -166.507043 1.407754 BFGS: 189 15:38:17 -166.522134 1.064522 BFGS: 190 15:38:18 -166.541011 0.845873 BFGS: 191 15:38:18 -166.559536 0.557640 BFGS: 192 15:38:18 -166.576608 0.542461 BFGS: 193 15:38:19 -166.594383 0.761368 BFGS: 194 15:38:19 -166.611554 0.995454 BFGS: 195 15:38:19 -166.617863 1.214323 BFGS: 196 15:38:20 -166.634238 1.416639 BFGS: 197 15:38:20 -166.650713 1.564256 BFGS: 198 15:38:20 -166.667014 1.704606 BFGS: 199 15:38:21 -166.682788 1.801468 BFGS: 200 15:38:21 -166.698520 1.894431 BFGS: 201 15:38:21 -166.717213 2.009330 BFGS: 202 15:38:22 -166.739516 2.097110 BFGS: 203 15:38:22 -166.757481 2.150615 BFGS: 204 15:38:23 -166.774409 2.176635 BFGS: 205 15:38:23 -166.791825 2.196940 BFGS: 206 15:38:23 -166.808366 2.135889 BFGS: 207 15:38:24 -166.825354 2.145352 BFGS: 208 15:38:24 -166.840369 2.100600 BFGS: 209 15:38:24 -166.857449 2.068619 BFGS: 210 15:38:24 -166.876813 1.985895 BFGS: 211 15:38:25 -166.897611 1.897207 BFGS: 212 15:38:25 -166.906467 1.869509 BFGS: 213 15:38:26 -166.938658 1.624235 BFGS: 214 15:38:26 -167.023028 1.135993 BFGS: 215 15:38:26 -167.298093 3.815069 BFGS: 216 15:38:27 -167.555664 3.212197 BFGS: 217 15:38:27 -167.841501 3.600597 BFGS: 218 15:38:28 -168.023827 3.892932 BFGS: 219 15:38:28 -168.172759 3.786480 BFGS: 220 15:38:28 -168.293640 3.857402 BFGS: 221 15:38:29 -168.455037 3.892839 BFGS: 222 15:38:29 -168.589100 3.927169 BFGS: 223 15:38:30 -168.743594 3.867171 BFGS: 224 15:38:30 -168.889231 3.674323 BFGS: 225 15:38:30 -169.043170 3.516648 BFGS: 226 15:38:31 -169.135590 3.037659 BFGS: 227 15:38:31 -169.214675 2.768956 BFGS: 228 15:38:31 -169.289786 2.494041 BFGS: 229 15:38:32 -169.365736 2.461891 BFGS: 230 15:38:32 -169.442204 2.355081 BFGS: 231 15:38:33 -169.522329 2.135930 BFGS: 232 15:38:33 -169.603539 2.018212 BFGS: 233 15:38:33 -169.686839 1.657967 BFGS: 234 15:38:34 -169.766700 1.333584 BFGS: 235 15:38:34 -169.847242 0.686269 BFGS: 236 15:38:34 -169.875589 0.740670 BFGS: 237 15:38:35 -169.864212 0.526346 BFGS: 238 15:38:35 -169.910745 0.517843 BFGS: 239 15:38:35 -169.963920 0.370022 BFGS: 240 15:38:36 -170.004033 0.441119 BFGS: 241 15:38:36 -170.022798 0.389138 BFGS: 242 15:38:37 -170.045686 0.415235 BFGS: 243 15:38:37 -170.067893 0.422238 BFGS: 244 15:38:38 -170.132722 0.398899 BFGS: 245 15:38:38 -170.155069 0.411808 BFGS: 246 15:38:39 -170.174313 0.408421 BFGS: 247 15:38:39 -170.192264 0.415124 BFGS: 248 15:38:39 -170.208861 0.416772 BFGS: 249 15:38:40 -170.224043 0.479858 BFGS: 250 15:38:40 -170.238399 0.546679 BFGS: 251 15:38:41 -170.248587 0.595039 BFGS: 252 15:38:41 -170.257051 0.639437 BFGS: 253 15:38:42 -170.270827 0.684078 BFGS: 254 15:38:42 -170.283913 0.709733 BFGS: 255 15:38:43 -170.298239 0.739655 BFGS: 256 15:38:43 -170.311802 0.767889 BFGS: 257 15:38:44 -170.325184 0.791791 BFGS: 258 15:38:44 -170.336936 0.815077 BFGS: 259 15:38:44 -170.352782 0.831520 BFGS: 260 15:38:45 -170.371622 0.853739 BFGS: 261 15:38:45 -170.394155 0.865031 BFGS: 262 15:38:45 -170.416687 0.934890 BFGS: 263 15:38:46 -170.445121 1.019420 BFGS: 264 15:38:46 -170.475798 1.256604 BFGS: 265 15:38:46 -170.505916 1.925586 BFGS: 266 15:38:47 -170.547825 1.856895 BFGS: 267 15:38:47 -170.593530 1.561037 BFGS: 268 15:38:47 -170.640938 1.557189 BFGS: 269 15:38:47 -170.684241 1.534353 BFGS: 270 15:38:48 -170.715310 1.449290 BFGS: 271 15:38:48 -170.752767 1.338702 BFGS: 272 15:38:48 -170.792160 1.270578 BFGS: 273 15:38:48 -170.835674 1.297148 BFGS: 274 15:38:48 -170.873540 1.291678 BFGS: 275 15:38:48 -170.914807 1.239873 BFGS: 276 15:38:48 -170.957518 1.151844 BFGS: 277 15:38:49 -171.008051 0.994556 BFGS: 278 15:38:49 -171.046228 0.874010 BFGS: 279 15:38:49 -171.101409 0.764751 BFGS: 280 15:38:50 -171.144023 1.036962 BFGS: 281 15:38:50 -171.175575 0.855817 BFGS: 282 15:38:50 -171.202503 1.209573 BFGS: 283 15:38:51 -171.242732 1.031560 BFGS: 284 15:38:51 -171.274729 0.894551 BFGS: 285 15:38:52 -171.297952 0.837830 BFGS: 286 15:38:52 -171.319294 0.800170 BFGS: 287 15:38:53 -171.342005 0.749191 BFGS: 288 15:38:53 -171.364274 0.696445 BFGS: 289 15:38:54 -171.386474 0.640300 BFGS: 290 15:38:54 -171.406878 0.593899 BFGS: 291 15:38:54 -171.428060 0.549343 BFGS: 292 15:38:55 -171.446797 0.516098 BFGS: 293 15:38:55 -171.462744 0.479602 BFGS: 294 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0.069548 BFGS: 9852 16:25:54 -176.375107 0.050197 BFGS: 9853 16:25:55 -176.370336 0.297483 BFGS: 9854 16:25:55 -176.375437 0.037256 BFGS: 9855 16:25:55 -176.375618 0.028923 BFGS: 9856 16:25:55 -176.370126 0.298198 BFGS: 9857 16:25:56 -176.374206 0.288943 BFGS: 9858 16:25:56 -176.368638 0.183850 BFGS: 9859 16:25:56 -176.372916 0.109315 BFGS: 9860 16:25:56 -176.371162 0.296172 BFGS: 9861 16:25:57 -176.374507 0.069548 BFGS: 9862 16:25:57 -176.375107 0.050198 BFGS: 9863 16:25:57 -176.370336 0.297483 BFGS: 9864 16:25:57 -176.375437 0.037256 BFGS: 9865 16:25:57 -176.375618 0.028923 BFGS: 9866 16:25:58 -176.370126 0.298198 BFGS: 9867 16:25:58 -176.374206 0.288943 BFGS: 9868 16:25:58 -176.368638 0.183851 BFGS: 9869 16:25:58 -176.372916 0.109315 BFGS: 9870 16:25:59 -176.371162 0.296172 BFGS: 9871 16:25:59 -176.374507 0.069548 BFGS: 9872 16:25:59 -176.375107 0.050198 BFGS: 9873 16:25:59 -176.370336 0.297483 BFGS: 9874 16:25:59 -176.375437 0.037257 BFGS: 9875 16:26:00 -176.375618 0.028924 BFGS: 9876 16:26:00 -176.370126 0.298198 BFGS: 9877 16:26:00 -176.374206 0.288943 BFGS: 9878 16:26:00 -176.368638 0.183853 BFGS: 9879 16:26:00 -176.372916 0.109316 BFGS: 9880 16:26:00 -176.371162 0.296172 BFGS: 9881 16:26:00 -176.374507 0.069548 BFGS: 9882 16:26:00 -176.375107 0.050198 BFGS: 9883 16:26:01 -176.370336 0.297483 BFGS: 9884 16:26:01 -176.375437 0.037257 BFGS: 9885 16:26:01 -176.375618 0.028924 BFGS: 9886 16:26:02 -176.370126 0.298198 BFGS: 9887 16:26:02 -176.374206 0.288943 BFGS: 9888 16:26:02 -176.368638 0.183854 BFGS: 9889 16:26:02 -176.372916 0.109316 BFGS: 9890 16:26:03 -176.371162 0.296172 BFGS: 9891 16:26:03 -176.374507 0.069549 BFGS: 9892 16:26:03 -176.375107 0.050198 BFGS: 9893 16:26:03 -176.370336 0.297483 BFGS: 9894 16:26:04 -176.375437 0.037257 BFGS: 9895 16:26:04 -176.375618 0.028924 BFGS: 9896 16:26:04 -176.370126 0.298198 BFGS: 9897 16:26:04 -176.374206 0.288943 BFGS: 9898 16:26:04 -176.368638 0.183855 BFGS: 9899 16:26:05 -176.372916 0.109317 BFGS: 9900 16:26:05 -176.371162 0.296172 BFGS: 9901 16:26:05 -176.374507 0.069549 BFGS: 9902 16:26:05 -176.375107 0.050198 BFGS: 9903 16:26:06 -176.370336 0.297483 BFGS: 9904 16:26:06 -176.375437 0.037257 BFGS: 9905 16:26:06 -176.375618 0.028924 BFGS: 9906 16:26:06 -176.370126 0.298198 BFGS: 9907 16:26:06 -176.374206 0.288943 BFGS: 9908 16:26:06 -176.368638 0.183856 BFGS: 9909 16:26:07 -176.372916 0.109318 BFGS: 9910 16:26:07 -176.371162 0.296172 BFGS: 9911 16:26:07 -176.374507 0.069549 BFGS: 9912 16:26:07 -176.375107 0.050199 BFGS: 9913 16:26:07 -176.370336 0.297483 BFGS: 9914 16:26:07 -176.375437 0.037257 BFGS: 9915 16:26:07 -176.375618 0.028924 BFGS: 9916 16:26:07 -176.370126 0.298198 BFGS: 9917 16:26:08 -176.374206 0.288943 BFGS: 9918 16:26:08 -176.368638 0.183857 BFGS: 9919 16:26:08 -176.372916 0.109318 BFGS: 9920 16:26:08 -176.371162 0.296172 BFGS: 9921 16:26:09 -176.374507 0.069549 BFGS: 9922 16:26:09 -176.375107 0.050199 BFGS: 9923 16:26:09 -176.370336 0.297483 BFGS: 9924 16:26:09 -176.375437 0.037257 BFGS: 9925 16:26:09 -176.375618 0.028924 BFGS: 9926 16:26:10 -176.370126 0.298198 BFGS: 9927 16:26:10 -176.374206 0.288943 BFGS: 9928 16:26:10 -176.368638 0.183858 BFGS: 9929 16:26:10 -176.372916 0.109319 BFGS: 9930 16:26:11 -176.371162 0.296172 BFGS: 9931 16:26:11 -176.374507 0.069550 BFGS: 9932 16:26:11 -176.375107 0.050199 BFGS: 9933 16:26:11 -176.370336 0.297483 BFGS: 9934 16:26:12 -176.375437 0.037258 BFGS: 9935 16:26:12 -176.375618 0.028924 BFGS: 9936 16:26:12 -176.370126 0.298198 BFGS: 9937 16:26:12 -176.374206 0.288943 BFGS: 9938 16:26:12 -176.368638 0.183859 BFGS: 9939 16:26:13 -176.372916 0.109319 BFGS: 9940 16:26:13 -176.371162 0.296172 BFGS: 9941 16:26:13 -176.374507 0.069550 BFGS: 9942 16:26:13 -176.375107 0.050199 BFGS: 9943 16:26:14 -176.370336 0.297483 BFGS: 9944 16:26:14 -176.375437 0.037258 BFGS: 9945 16:26:14 -176.375618 0.028924 BFGS: 9946 16:26:14 -176.370126 0.298198 BFGS: 9947 16:26:14 -176.374206 0.288943 BFGS: 9948 16:26:14 -176.368638 0.183861 BFGS: 9949 16:26:14 -176.372916 0.109320 BFGS: 9950 16:26:14 -176.371162 0.296173 BFGS: 9951 16:26:14 -176.374507 0.069550 BFGS: 9952 16:26:14 -176.375107 0.050199 BFGS: 9953 16:26:14 -176.370336 0.297483 BFGS: 9954 16:26:15 -176.375437 0.037258 BFGS: 9955 16:26:15 -176.375618 0.028925 BFGS: 9956 16:26:15 -176.370126 0.298198 BFGS: 9957 16:26:15 -176.374206 0.288942 BFGS: 9958 16:26:15 -176.368638 0.183862 BFGS: 9959 16:26:15 -176.372916 0.109320 BFGS: 9960 16:26:15 -176.371162 0.296173 BFGS: 9961 16:26:15 -176.374507 0.069551 BFGS: 9962 16:26:16 -176.375107 0.050200 BFGS: 9963 16:26:16 -176.370336 0.297483 BFGS: 9964 16:26:16 -176.375437 0.037258 BFGS: 9965 16:26:16 -176.375618 0.028925 BFGS: 9966 16:26:16 -176.370126 0.298197 BFGS: 9967 16:26:16 -176.374206 0.288942 BFGS: 9968 16:26:17 -176.368637 0.183863 BFGS: 9969 16:26:17 -176.372916 0.109321 BFGS: 9970 16:26:17 -176.371162 0.296173 BFGS: 9971 16:26:17 -176.374507 0.069551 BFGS: 9972 16:26:17 -176.375107 0.050200 BFGS: 9973 16:26:18 -176.370336 0.297483 BFGS: 9974 16:26:18 -176.375437 0.037258 BFGS: 9975 16:26:18 -176.375618 0.028925 BFGS: 9976 16:26:18 -176.370126 0.298197 BFGS: 9977 16:26:19 -176.374206 0.288942 BFGS: 9978 16:26:19 -176.368637 0.183864 BFGS: 9979 16:26:19 -176.372916 0.109321 BFGS: 9980 16:26:19 -176.371162 0.296173 BFGS: 9981 16:26:19 -176.374507 0.069551 BFGS: 9982 16:26:19 -176.375107 0.050200 BFGS: 9983 16:26:19 -176.370336 0.297483 BFGS: 9984 16:26:20 -176.375437 0.037258 BFGS: 9985 16:26:20 -176.375618 0.028925 BFGS: 9986 16:26:20 -176.370126 0.298197 BFGS: 9987 16:26:20 -176.374206 0.288942 BFGS: 9988 16:26:20 -176.368637 0.183865 BFGS: 9989 16:26:20 -176.372916 0.109322 BFGS: 9990 16:26:20 -176.371162 0.296173 BFGS: 9991 16:26:20 -176.374507 0.069551 BFGS: 9992 16:26:20 -176.375107 0.050200 BFGS: 9993 16:26:20 -176.370336 0.297483 BFGS: 9994 16:26:20 -176.375437 0.037258 BFGS: 9995 16:26:21 -176.375618 0.028925 BFGS: 9996 16:26:21 -176.370126 0.298197 BFGS: 9997 16:26:21 -176.374206 0.288942 BFGS: 9998 16:26:21 -176.368637 0.183866 BFGS: 9999 16:26:21 -176.372916 0.109322 BFGS: 10000 16:26:21 -176.371162 0.296173 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.3750072714241987 eV/Angstrom Maximum stress component: 0.0067595427018557605 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.93012951 0.72328495 0.73385551] [0.06987049 0.22328495 0.76614449] [0.06987049 0.27671505 0.26614449] [0.93012951 0.77671505 0.23385551] [0.65843427 0.55909619 0.61057962] [0.34156573 0.05909619 0.88942038] [0.34156573 0.44090381 0.38942038] [0.65843427 0.94090381 0.11057962] [0.42508705 0.84706261 0.74533699] [0.57491295 0.34706261 0.75466301] [0.57491295 0.15293739 0.25466301] [0.42508705 0.65293739 0.24533699] [0.57128418 0.8322129 0.48372611] [0.42871582 0.3322129 0.01627389] [0.42871582 0.1677871 0.51627389] [0.57128418 0.6677871 0.98372611] [0.74292621 0.0011383 0.67930047] [0.25707379 0.5011383 0.82069953] [0.25707379 0.9988617 0.32069953] [0.74292621 0.4988617 0.17930047] [0.73298484 0.67554931 0.7182379 ] [0.26701516 0.17554931 0.7817621 ] [0.26701516 0.32445069 0.2817621 ] [0.73298484 0.82445069 0.2182379 ] [0.60491272 0.851279 0.65763282] [0.39508728 0.351279 0.84236718] [0.39508728 0.148721 0.34236718] [0.60491272 0.648721 0.15763282] [0.18574567 0.71044483 0.51382172] [0.81425433 0.21044483 0.98617828] [0.81425433 0.28955517 0.48617828] [0.18574567 0.78955517 0.01382172] [0.07154545 0.83169794 0.59536294] [0.92845455 0.33169794 0.90463706] [0.92845455 0.16830206 0.40463706] [0.07154545 0.66830206 0.09536294] [0.20617548 0.52869314 0.54130415] [0.79382452 0.02869314 0.95869585] [0.79382452 0.47130686 0.45869585] [0.20617548 0.97130686 0.04130415] [0.34589584 0.79915316 0.37487418] [0.65410416 0.29915316 0.12512582] [0.65410416 0.20084684 0.62512582] [0.34589584 0.70084684 0.87487418]] cellpar = Cell([[5.767369700780492, 1.0587052542143181e-17, -0.42183723079572033], [-3.665752353044928e-17, 6.877328015458599, 2.2911012846459767e-17], [-0.26901079626209445, 2.0592416092847794e-17, 7.59299717105782]]) forces = [[-0.00908159 0.01126748 -0.01514287] [ 0.00908159 0.01126748 0.01514287] [ 0.00908159 -0.01126748 0.01514287] [-0.00908159 -0.01126748 -0.01514287] [ 0.00575527 -0.00641792 0.00890605] [-0.00575527 -0.00641792 -0.00890605] [-0.00575527 0.00641792 -0.00890605] [ 0.00575527 0.00641792 0.00890605] [ 0.00090257 -0.00782379 -0.00727688] [-0.00090257 -0.00782379 0.00727688] [-0.00090257 0.00782379 0.00727688] [ 0.00090257 0.00782379 -0.00727688] [ 0.00120757 -0.00515486 -0.00239087] [-0.00120757 -0.00515486 0.00239087] [-0.00120757 0.00515486 0.00239087] [ 0.00120757 0.00515486 -0.00239087] [-0.00392403 -0.00623891 -0.00854666] [ 0.00392403 -0.00623891 0.00854666] [ 0.00392403 0.00623891 0.00854666] [-0.00392403 0.00623891 -0.00854666] [ 0.00889247 -0.00122814 0.00348014] [-0.00889247 -0.00122814 -0.00348014] [-0.00889247 0.00122814 -0.00348014] [ 0.00889247 0.00122814 0.00348014] [-0.00951283 -0.0012322 -0.01473832] [ 0.00951283 -0.0012322 0.01473832] [ 0.00951283 0.0012322 0.01473832] [-0.00951283 0.0012322 -0.01473832] [-0.00418558 0.00730913 -0.00453658] [ 0.00418558 0.00730913 0.00453658] [ 0.00418558 -0.00730913 0.00453658] [-0.00418558 -0.00730913 -0.00453658] [-0.01619837 0.00381313 0.008619 ] [ 0.01619837 0.00381313 -0.008619 ] [ 0.01619837 -0.00381313 -0.008619 ] [-0.01619837 -0.00381313 0.008619 ] [-0.37500727 -0.06130538 -0.0714033 ] [ 0.37500727 -0.06130538 0.0714033 ] [ 0.37500727 0.06130538 0.0714033 ] [-0.37500727 0.06130538 -0.0714033 ] [ 0.00042516 -0.00046815 -0.00088253] [-0.00042516 -0.00046815 0.00088253] [-0.00042516 0.00046815 0.00088253] [ 0.00042516 0.00046815 -0.00088253]] stress = [ 6.75954270e-03 -3.34172472e-04 1.43454419e-05 4.80014170e-21 8.93609016e-04 3.80690102e-20] energy per atom = -3.9561520799440473 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'O', 'O', 'O'] representative atom coordinates = [[0.18452775 0.03400518 0.71648097] [0.02169292 0.19011122 0.81518258] [0.99278816 0.10183579 0.66258748] [0.18639728 0.299717 0.53239896] [0.31881701 0.32568897 0.63640202] [0.09272055 0.15090972 0.71322946] [0.18061251 0.32889393 0.63639567] [0.2974063 0.77225827 0.39029112] [0.14602876 0.8672569 0.45650707] [0.300219 0.67402942 0.27973053] [0.43628733 0.78329366 0.43730135]] spacegroup = 14 cell = [[7.4799, 0, 0], [0, 6.6173, 0], [2.8122492496718, 0, 9.4101621727641]] ========================================= Step Time Energy fmax BFGS: 0 16:26:24 -147.474800 16.282961 BFGS: 1 16:26:25 -151.264281 3.846203 BFGS: 2 16:26:25 -153.451980 3.911081 BFGS: 3 16:26:25 -155.199475 4.882290 BFGS: 4 16:26:25 -156.741888 4.465203 BFGS: 5 16:26:25 -158.187525 5.533932 BFGS: 6 16:26:25 -159.533993 4.000331 BFGS: 7 16:26:25 -157.937996 12.518203 BFGS: 8 16:26:25 -159.723351 2.325311 BFGS: 9 16:26:26 -159.672266 6.633367 BFGS: 10 16:26:26 -160.214942 3.328055 BFGS: 11 16:26:26 -160.336305 3.529787 BFGS: 12 16:26:26 -160.849889 1.492534 BFGS: 13 16:26:26 -160.889912 12.637770 BFGS: 14 16:26:27 -161.619249 1.542748 BFGS: 15 16:26:27 -161.935278 1.319626 BFGS: 16 16:26:27 -162.368802 1.275810 BFGS: 17 16:26:27 -162.635726 1.709068 BFGS: 18 16:26:27 -162.809739 2.324340 BFGS: 19 16:26:27 -162.010475 11.362799 BFGS: 20 16:26:27 -163.121428 2.533162 BFGS: 21 16:26:27 -163.358612 2.270265 BFGS: 22 16:26:27 -163.448529 9.767390 BFGS: 23 16:26:27 -163.598108 2.508558 BFGS: 24 16:26:27 -163.711742 2.243971 BFGS: 25 16:26:27 -163.863194 0.974522 BFGS: 26 16:26:28 -163.937092 1.358126 BFGS: 27 16:26:28 -164.025477 0.556332 BFGS: 28 16:26:28 -164.056663 0.424997 BFGS: 29 16:26:28 -164.082479 0.369530 BFGS: 30 16:26:28 -164.132473 0.552828 BFGS: 31 16:26:28 -164.188898 0.560673 BFGS: 32 16:26:28 -164.236547 0.456273 BFGS: 33 16:26:28 -164.281419 0.444697 BFGS: 34 16:26:29 -164.326626 0.460427 BFGS: 35 16:26:29 -164.379848 0.506239 BFGS: 36 16:26:29 -164.426991 0.575337 BFGS: 37 16:26:29 -164.475153 0.635851 BFGS: 38 16:26:29 -164.526124 0.683712 BFGS: 39 16:26:29 -164.572608 0.714899 BFGS: 40 16:26:30 -164.624900 1.441818 BFGS: 41 16:26:30 -164.667708 0.701640 BFGS: 42 16:26:30 -164.742936 1.113063 BFGS: 43 16:26:30 -164.832690 1.020024 BFGS: 44 16:26:30 -164.893316 1.268595 BFGS: 45 16:26:30 -164.928221 0.847100 BFGS: 46 16:26:30 -164.985971 1.007499 BFGS: 47 16:26:30 -165.028107 0.892626 BFGS: 48 16:26:30 -165.073505 0.910297 BFGS: 49 16:26:31 -165.114368 0.442272 BFGS: 50 16:26:31 -165.144595 0.416443 BFGS: 51 16:26:31 -165.180875 0.416681 BFGS: 52 16:26:31 -165.211999 0.406333 BFGS: 53 16:26:31 -165.249788 0.400555 BFGS: 54 16:26:31 -165.281703 0.484940 BFGS: 55 16:26:31 -165.314150 0.631909 BFGS: 56 16:26:31 -165.352328 0.803246 BFGS: 57 16:26:31 -165.400491 1.153744 BFGS: 58 16:26:31 -165.479879 2.666905 BFGS: 59 16:26:31 -165.891035 4.687877 BFGS: 60 16:26:31 -166.105472 4.537366 BFGS: 61 16:26:31 -165.864213 11.856714 BFGS: 62 16:26:31 -166.464111 6.720669 BFGS: 63 16:26:31 -166.702868 3.356675 BFGS: 64 16:26:31 -166.862422 3.130965 BFGS: 65 16:26:31 -166.985940 2.491930 BFGS: 66 16:26:31 -167.085982 1.836786 BFGS: 67 16:26:32 -167.161974 1.237277 BFGS: 68 16:26:32 -167.223918 0.780678 BFGS: 69 16:26:32 -167.276475 1.109749 BFGS: 70 16:26:32 -167.322594 1.386205 BFGS: 71 16:26:32 -167.367002 1.285196 BFGS: 72 16:26:32 -167.416279 1.042091 BFGS: 73 16:26:32 -167.446448 0.801110 BFGS: 74 16:26:32 -167.474940 0.747008 BFGS: 75 16:26:32 -167.505764 0.876453 BFGS: 76 16:26:32 -167.536674 1.018427 BFGS: 77 16:26:32 -167.570541 1.166121 BFGS: 78 16:26:32 -167.604129 1.376504 BFGS: 79 16:26:32 -167.638696 1.563286 BFGS: 80 16:26:32 -167.673878 1.728925 BFGS: 81 16:26:32 -167.709759 1.876183 BFGS: 82 16:26:32 -167.746377 2.007469 BFGS: 83 16:26:33 -167.783421 2.125029 BFGS: 84 16:26:33 -167.824189 2.230892 BFGS: 85 16:26:33 -167.866054 2.327146 BFGS: 86 16:26:33 -167.903740 2.423322 BFGS: 87 16:26:33 -167.943405 2.495984 BFGS: 88 16:26:33 -167.984836 2.562640 BFGS: 89 16:26:33 -168.025761 2.625211 BFGS: 90 16:26:33 -168.156701 2.680608 BFGS: 91 16:26:33 -168.297861 2.674335 BFGS: 92 16:26:33 -168.407989 2.587060 BFGS: 93 16:26:33 -168.508330 2.498173 BFGS: 94 16:26:33 -168.602690 2.411902 BFGS: 95 16:26:33 -168.698909 2.320494 BFGS: 96 16:26:33 -168.790774 2.229852 BFGS: 97 16:26:33 -168.887626 2.178888 BFGS: 98 16:26:33 -168.981606 2.082124 BFGS: 99 16:26:34 -169.070133 2.019642 BFGS: 100 16:26:34 -169.158459 2.127452 BFGS: 101 16:26:34 -169.246306 2.212995 BFGS: 102 16:26:34 -169.330696 2.258989 BFGS: 103 16:26:34 -169.413027 2.251628 BFGS: 104 16:26:34 -169.496065 2.188915 BFGS: 105 16:26:34 -169.572647 2.070474 BFGS: 106 16:26:34 -169.648813 1.912061 BFGS: 107 16:26:34 -169.722602 1.690591 BFGS: 108 16:26:34 -169.786081 1.503090 BFGS: 109 16:26:34 -169.847759 1.217818 BFGS: 110 16:26:34 -169.902586 1.011032 BFGS: 111 16:26:34 -169.955264 0.731365 BFGS: 112 16:26:34 -169.999532 0.522039 BFGS: 113 16:26:34 -170.046323 0.537458 BFGS: 114 16:26:35 -170.091857 0.484028 BFGS: 115 16:26:35 -170.140995 0.463882 BFGS: 116 16:26:35 -170.183364 0.375182 BFGS: 117 16:26:35 -170.203590 0.548340 BFGS: 118 16:26:35 -170.277210 0.653483 BFGS: 119 16:26:35 -170.359955 0.656489 BFGS: 120 16:26:35 -170.486418 0.943318 BFGS: 121 16:26:35 -170.596975 1.196008 BFGS: 122 16:26:35 -170.723955 1.395232 BFGS: 123 16:26:35 -170.825646 1.321909 BFGS: 124 16:26:35 -170.903966 1.324723 BFGS: 125 16:26:35 -170.960585 1.309374 BFGS: 126 16:26:35 -171.005670 1.334388 BFGS: 127 16:26:35 -171.037396 1.283905 BFGS: 128 16:26:35 -171.075385 1.220989 BFGS: 129 16:26:36 -171.113740 1.127090 BFGS: 130 16:26:36 -171.153111 1.028823 BFGS: 131 16:26:36 -171.195286 1.067177 BFGS: 132 16:26:36 -171.241616 0.999350 BFGS: 133 16:26:36 -171.290848 1.062658 BFGS: 134 16:26:36 -171.327447 0.949032 BFGS: 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0.135420 BFGS: 6996 16:40:22 -175.949375 0.094907 BFGS: 6997 16:40:22 -175.949501 0.093879 BFGS: 6998 16:40:22 -175.929932 0.157106 BFGS: 6999 16:40:22 -175.929798 0.133251 BFGS: 7000 16:40:22 -175.949302 0.095384 BFGS: 7001 16:40:22 -175.949447 0.094292 BFGS: 7002 16:40:22 -175.930041 0.155492 BFGS: 7003 16:40:22 -175.949549 0.093406 BFGS: 7004 16:40:23 -175.929775 0.134019 BFGS: 7005 16:40:23 -175.949569 0.093212 BFGS: 7006 16:40:23 -175.929813 0.132249 BFGS: 7007 16:40:23 -175.929827 0.130224 BFGS: 7008 16:40:23 -175.949280 0.095507 BFGS: 7009 16:40:23 -175.949431 0.094432 BFGS: 7010 16:40:23 -175.929608 0.135945 BFGS: 7011 16:40:23 -175.949540 0.093496 BFGS: 7012 16:40:23 -175.929792 0.133452 BFGS: 7013 16:40:23 -175.949560 0.093288 BFGS: 7014 16:40:23 -175.929829 0.129438 BFGS: 7015 16:40:23 -175.949565 0.093252 BFGS: 7016 16:40:24 -175.949568 0.093229 BFGS: 7017 16:40:24 -175.926637 0.089970 BFGS: 7018 16:40:24 -175.929694 0.135394 BFGS: 7019 16:40:24 -175.949372 0.094887 BFGS: 7020 16:40:24 -175.949499 0.093881 BFGS: 7021 16:40:24 -175.929937 0.157238 BFGS: 7022 16:40:24 -175.929800 0.133138 BFGS: 7023 16:40:24 -175.949300 0.095367 BFGS: 7024 16:40:24 -175.949445 0.094292 BFGS: 7025 16:40:24 -175.930044 0.155366 BFGS: 7026 16:40:24 -175.949548 0.093415 BFGS: 7027 16:40:25 -175.929777 0.133977 BFGS: 7028 16:40:25 -175.949568 0.093220 BFGS: 7029 16:40:25 -175.929815 0.132117 BFGS: 7030 16:40:25 -175.929829 0.129633 BFGS: 7031 16:40:25 -175.949279 0.095551 BFGS: 7032 16:40:25 -175.949430 0.094445 BFGS: 7033 16:40:25 -175.929610 0.135930 BFGS: 7034 16:40:25 -175.949539 0.093500 BFGS: 7035 16:40:25 -175.929793 0.133402 BFGS: 7036 16:40:25 -175.949560 0.093293 BFGS: 7037 16:40:25 -175.952717 0.095900 BFGS: 7038 16:40:25 -175.926638 0.089802 BFGS: 7039 16:40:26 -175.929689 0.135482 BFGS: 7040 16:40:26 -175.949379 0.094783 BFGS: 7041 16:40:26 -175.949503 0.093831 BFGS: 7042 16:40:26 -175.929935 0.156961 BFGS: 7043 16:40:26 -175.929796 0.133367 BFGS: 7044 16:40:26 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0.094300 BFGS: 7069 16:40:28 -175.930043 0.154945 BFGS: 7070 16:40:28 -175.949548 0.093420 BFGS: 7071 16:40:28 -175.929777 0.133967 BFGS: 7072 16:40:28 -175.949568 0.093221 BFGS: 7073 16:40:28 -175.929815 0.132126 BFGS: 7074 16:40:28 -175.929828 0.129731 BFGS: 7075 16:40:29 -175.949280 0.095549 BFGS: 7076 16:40:29 -175.949430 0.094447 BFGS: 7077 16:40:29 -175.929609 0.135906 BFGS: 7078 16:40:29 -175.949539 0.093501 BFGS: 7079 16:40:29 -175.929793 0.133392 BFGS: 7080 16:40:29 -175.949560 0.093292 BFGS: 7081 16:40:29 -175.952717 0.095909 BFGS: 7082 16:40:29 -175.926639 0.089802 BFGS: 7083 16:40:29 -175.929689 0.135471 BFGS: 7084 16:40:29 -175.949380 0.094786 BFGS: 7085 16:40:29 -175.949503 0.093832 BFGS: 7086 16:40:29 -175.929935 0.156868 BFGS: 7087 16:40:30 -175.929796 0.133360 BFGS: 7088 16:40:30 -175.949306 0.095261 BFGS: 7089 16:40:30 -175.949449 0.094249 BFGS: 7090 16:40:30 -175.930042 0.153343 BFGS: 7091 16:40:30 -175.949551 0.093423 BFGS: 7092 16:40:30 -175.929774 0.134066 BFGS: 7093 16:40:30 -175.949570 0.093213 BFGS: 7094 16:40:30 -175.929812 0.132422 BFGS: 7095 16:40:30 -175.929825 0.130787 BFGS: 7096 16:40:30 -175.949284 0.095368 BFGS: 7097 16:40:30 -175.949433 0.094391 BFGS: 7098 16:40:30 -175.929608 0.135904 BFGS: 7099 16:40:31 -175.949541 0.093496 BFGS: 7100 16:40:31 -175.929791 0.133505 BFGS: 7101 16:40:31 -175.949561 0.093290 BFGS: 7102 16:40:31 -175.929828 0.130041 BFGS: 7103 16:40:31 -175.949566 0.093251 BFGS: 7104 16:40:31 -175.949568 0.093229 BFGS: 7105 16:40:31 -175.926636 0.090005 BFGS: 7106 16:40:31 -175.929693 0.135376 BFGS: 7107 16:40:31 -175.949373 0.094915 BFGS: 7108 16:40:31 -175.949499 0.093890 BFGS: 7109 16:40:31 -175.929936 0.157027 BFGS: 7110 16:40:31 -175.929800 0.133146 BFGS: 7111 16:40:32 -175.949301 0.095391 BFGS: 7112 16:40:32 -175.949446 0.094302 BFGS: 7113 16:40:32 -175.930043 0.154202 BFGS: 7114 16:40:32 -175.949549 0.093430 BFGS: 7115 16:40:32 -175.929777 0.133966 BFGS: 7116 16:40:32 -175.949568 0.093223 BFGS: 7117 16:40:32 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7166 16:40:36 -175.949540 0.093498 BFGS: 7167 16:40:36 -175.929792 0.133436 BFGS: 7168 16:40:36 -175.949560 0.093290 BFGS: 7169 16:40:36 -175.929829 0.129396 BFGS: 7170 16:40:37 -175.949565 0.093253 BFGS: 7171 16:40:37 -175.949568 0.093231 BFGS: 7172 16:40:37 -175.926637 0.089968 BFGS: 7173 16:40:37 -175.929694 0.135376 BFGS: 7174 16:40:37 -175.949372 0.094887 BFGS: 7175 16:40:37 -175.949499 0.093882 BFGS: 7176 16:40:37 -175.929937 0.157125 BFGS: 7177 16:40:37 -175.929800 0.133125 BFGS: 7178 16:40:37 -175.949300 0.095367 BFGS: 7179 16:40:37 -175.949445 0.094293 BFGS: 7180 16:40:37 -175.930044 0.155090 BFGS: 7181 16:40:37 -175.949548 0.093419 BFGS: 7182 16:40:38 -175.929777 0.133963 BFGS: 7183 16:40:38 -175.949568 0.093222 BFGS: 7184 16:40:38 -175.929815 0.132107 BFGS: 7185 16:40:38 -175.929829 0.129632 BFGS: 7186 16:40:38 -175.949279 0.095546 BFGS: 7187 16:40:38 -175.949430 0.094445 BFGS: 7188 16:40:38 -175.929610 0.135898 BFGS: 7189 16:40:38 -175.949539 0.093502 BFGS: 7190 16:40:38 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0.093252 BFGS: 7215 16:40:40 -175.949568 0.093229 BFGS: 7216 16:40:40 -175.926636 0.089998 BFGS: 7217 16:40:40 -175.929693 0.135364 BFGS: 7218 16:40:41 -175.949373 0.094911 BFGS: 7219 16:40:41 -175.949499 0.093889 BFGS: 7220 16:40:41 -175.929936 0.156961 BFGS: 7221 16:40:41 -175.929800 0.133135 BFGS: 7222 16:40:41 -175.949301 0.095387 BFGS: 7223 16:40:41 -175.949446 0.094301 BFGS: 7224 16:40:41 -175.930044 0.154564 BFGS: 7225 16:40:41 -175.949549 0.093425 BFGS: 7226 16:40:41 -175.929777 0.133954 BFGS: 7227 16:40:41 -175.949568 0.093223 BFGS: 7228 16:40:41 -175.929815 0.132121 BFGS: 7229 16:40:41 -175.929828 0.129753 BFGS: 7230 16:40:42 -175.949280 0.095541 BFGS: 7231 16:40:42 -175.949430 0.094446 BFGS: 7232 16:40:42 -175.929609 0.135873 BFGS: 7233 16:40:42 -175.949539 0.093502 BFGS: 7234 16:40:42 -175.929793 0.133380 BFGS: 7235 16:40:42 -175.949560 0.093294 BFGS: 7236 16:40:42 -175.952717 0.095912 BFGS: 7237 16:40:42 -175.926639 0.089797 BFGS: 7238 16:40:42 -175.929689 0.135451 BFGS: 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0.094245 BFGS: 8018 16:41:48 -175.930042 0.153774 BFGS: 8019 16:41:48 -175.949551 0.093415 BFGS: 8020 16:41:48 -175.929774 0.133986 BFGS: 8021 16:41:48 -175.949570 0.093211 BFGS: 8022 16:41:48 -175.929812 0.132345 BFGS: 8023 16:41:48 -175.929825 0.130695 BFGS: 8024 16:41:48 -175.949285 0.095369 BFGS: 8025 16:41:48 -175.949433 0.094390 BFGS: 8026 16:41:48 -175.929609 0.135713 BFGS: 8027 16:41:48 -175.949541 0.093497 BFGS: 8028 16:41:49 -175.929791 0.133419 BFGS: 8029 16:41:49 -175.949561 0.093292 BFGS: 8030 16:41:49 -175.929828 0.129850 BFGS: 8031 16:41:49 -175.949566 0.093253 BFGS: 8032 16:41:49 -175.949568 0.093230 BFGS: 8033 16:41:49 -175.926637 0.089990 BFGS: 8034 16:41:49 -175.929693 0.135263 BFGS: 8035 16:41:49 -175.949374 0.094906 BFGS: 8036 16:41:49 -175.949500 0.093887 BFGS: 8037 16:41:49 -175.929937 0.156118 BFGS: 8038 16:41:49 -175.929800 0.133063 BFGS: 8039 16:41:49 -175.949302 0.095380 BFGS: 8040 16:41:50 -175.949446 0.094299 BFGS: 8041 16:41:50 -175.930044 0.153939 BFGS: 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-175.929808 0.132633 BFGS: 8067 16:41:52 -175.929822 0.131385 BFGS: 8068 16:41:52 -175.949287 0.095311 BFGS: 8069 16:41:52 -175.949435 0.094368 BFGS: 8070 16:41:52 -175.929605 0.135720 BFGS: 8071 16:41:52 -175.949542 0.093483 BFGS: 8072 16:41:52 -175.929788 0.133540 BFGS: 8073 16:41:52 -175.949562 0.093278 BFGS: 8074 16:41:52 -175.929826 0.130667 BFGS: 8075 16:41:52 -175.949567 0.093238 BFGS: 8076 16:41:53 -175.949570 0.093215 BFGS: 8077 16:41:53 -175.926633 0.090089 BFGS: 8078 16:41:53 -175.929691 0.135283 BFGS: 8079 16:41:53 -175.949375 0.094899 BFGS: 8080 16:41:53 -175.949501 0.093878 BFGS: 8081 16:41:53 -175.929934 0.155977 BFGS: 8082 16:41:53 -175.929798 0.133142 BFGS: 8083 16:41:53 -175.949302 0.095374 BFGS: 8084 16:41:53 -175.949447 0.094292 BFGS: 8085 16:41:53 -175.930042 0.154968 BFGS: 8086 16:41:53 -175.949549 0.093413 BFGS: 8087 16:41:53 -175.929776 0.133904 BFGS: 8088 16:41:54 -175.949569 0.093217 BFGS: 8089 16:41:54 -175.929814 0.132122 BFGS: 8090 16:41:54 -175.929827 0.129974 BFGS: 8091 16:41:54 -175.949281 0.095513 BFGS: 8092 16:41:54 -175.949431 0.094435 BFGS: 8093 16:41:54 -175.929609 0.135699 BFGS: 8094 16:41:54 -175.949540 0.093500 BFGS: 8095 16:41:54 -175.929792 0.133328 BFGS: 8096 16:41:54 -175.949560 0.093292 BFGS: 8097 16:41:54 -175.952718 0.096061 BFGS: 8098 16:41:54 -175.926640 0.089784 BFGS: 8099 16:41:54 -175.929689 0.135343 BFGS: 8100 16:41:55 -175.949381 0.094776 BFGS: 8101 16:41:55 -175.949504 0.093829 BFGS: 8102 16:41:55 -175.929936 0.155671 BFGS: 8103 16:41:55 -175.929795 0.133286 BFGS: 8104 16:41:55 -175.949308 0.095247 BFGS: 8105 16:41:55 -175.949450 0.094244 BFGS: 8106 16:41:55 -175.930043 0.152440 BFGS: 8107 16:41:55 -175.949551 0.093432 BFGS: 8108 16:41:55 -175.929774 0.133976 BFGS: 8109 16:41:55 -175.949570 0.093215 BFGS: 8110 16:41:55 -175.929811 0.132354 BFGS: 8111 16:41:55 -175.929825 0.130735 BFGS: 8112 16:41:56 -175.949285 0.095345 BFGS: 8113 16:41:56 -175.949434 0.094384 BFGS: 8114 16:41:56 -175.929609 0.135683 BFGS: 8115 16:41:56 -175.949541 0.093497 BFGS: 8116 16:41:56 -175.929791 0.133414 BFGS: 8117 16:41:56 -175.949561 0.093292 BFGS: 8118 16:41:56 -175.929828 0.129884 BFGS: 8119 16:41:56 -175.949566 0.093253 BFGS: 8120 16:41:56 -175.949569 0.093230 BFGS: 8121 16:41:56 -175.926637 0.089993 BFGS: 8122 16:41:56 -175.929693 0.135251 BFGS: 8123 16:41:56 -175.949374 0.094907 BFGS: 8124 16:41:57 -175.949500 0.093888 BFGS: 8125 16:41:57 -175.929937 0.155971 BFGS: 8126 16:41:57 -175.929800 0.133058 BFGS: 8127 16:41:57 -175.949302 0.095380 BFGS: 8128 16:41:57 -175.949446 0.094299 BFGS: 8129 16:41:57 -175.930044 0.153619 BFGS: 8130 16:41:57 -175.949549 0.093435 BFGS: 8131 16:41:57 -175.929777 0.133865 BFGS: 8132 16:41:57 -175.949568 0.093226 BFGS: 8133 16:41:57 -175.929814 0.132045 BFGS: 8134 16:41:57 -175.929828 0.129652 BFGS: 8135 16:41:57 -175.949281 0.095530 BFGS: 8136 16:41:58 -175.949431 0.094443 BFGS: 8137 16:41:58 -175.929610 0.135660 BFGS: 8138 16:41:58 -175.949539 0.093504 BFGS: 8139 16:41:58 -175.929793 0.133287 BFGS: 8140 16:41:58 -175.949560 0.093295 BFGS: 8141 16:41:58 -175.952717 0.095455 BFGS: 8142 16:41:58 -175.926641 0.089755 BFGS: 8143 16:41:58 -175.929689 0.135332 BFGS: 8144 16:41:58 -175.949381 0.094764 BFGS: 8145 16:41:58 -175.949503 0.093828 BFGS: 8146 16:41:58 -175.929937 0.155667 BFGS: 8147 16:41:58 -175.929796 0.133266 BFGS: 8148 16:41:59 -175.949308 0.095243 BFGS: 8149 16:41:59 -175.949450 0.094245 BFGS: 8150 16:41:59 -175.929580 0.135812 BFGS: 8151 16:41:59 -175.949553 0.093389 BFGS: 8152 16:41:59 -175.929770 0.134111 BFGS: 8153 16:41:59 -175.952718 0.096638 BFGS: 8154 16:41:59 -175.929808 0.132624 BFGS: 8155 16:41:59 -175.929822 0.131376 BFGS: 8156 16:41:59 -175.949287 0.095310 BFGS: 8157 16:41:59 -175.949435 0.094368 BFGS: 8158 16:41:59 -175.929605 0.135697 BFGS: 8159 16:42:00 -175.949542 0.093483 BFGS: 8160 16:42:00 -175.929788 0.133530 BFGS: 8161 16:42:00 -175.949562 0.093278 BFGS: 8162 16:42:00 -175.929826 0.130651 BFGS: 8163 16:42:00 -175.949567 0.093238 BFGS: 8164 16:42:00 -175.949570 0.093215 BFGS: 8165 16:42:00 -175.926633 0.090088 BFGS: 8166 16:42:00 -175.929691 0.135270 BFGS: 8167 16:42:00 -175.949375 0.094898 BFGS: 8168 16:42:00 -175.949501 0.093878 BFGS: 8169 16:42:00 -175.929934 0.155816 BFGS: 8170 16:42:00 -175.929798 0.133133 BFGS: 8171 16:42:01 -175.949303 0.095372 BFGS: 8172 16:42:01 -175.949447 0.094291 BFGS: 8173 16:42:01 -175.930042 0.154862 BFGS: 8174 16:42:01 -175.949549 0.093414 BFGS: 8175 16:42:01 -175.929776 0.133894 BFGS: 8176 16:42:01 -175.949569 0.093217 BFGS: 8177 16:42:01 -175.929814 0.132114 BFGS: 8178 16:42:01 -175.929827 0.129962 BFGS: 8179 16:42:01 -175.949281 0.095511 BFGS: 8180 16:42:01 -175.949431 0.094434 BFGS: 8181 16:42:01 -175.929609 0.135675 BFGS: 8182 16:42:01 -175.949540 0.093500 BFGS: 8183 16:42:02 -175.929792 0.133318 BFGS: 8184 16:42:02 -175.949560 0.093292 BFGS: 8185 16:42:02 -175.952718 0.096022 BFGS: 8186 16:42:02 -175.926640 0.089781 BFGS: 8187 16:42:02 -175.929689 0.135329 BFGS: 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0.132092 BFGS: 8310 16:42:12 -175.929827 0.129907 BFGS: 8311 16:42:12 -175.949282 0.095513 BFGS: 8312 16:42:12 -175.949431 0.094434 BFGS: 8313 16:42:12 -175.929609 0.135638 BFGS: 8314 16:42:13 -175.949540 0.093500 BFGS: 8315 16:42:13 -175.929792 0.133299 BFGS: 8316 16:42:13 -175.949560 0.093292 BFGS: 8317 16:42:13 -175.952718 0.095892 BFGS: 8318 16:42:13 -175.926641 0.089773 BFGS: 8319 16:42:13 -175.929689 0.135310 BFGS: 8320 16:42:13 -175.949381 0.094768 BFGS: 8321 16:42:13 -175.949504 0.093826 BFGS: 8322 16:42:13 -175.929936 0.155223 BFGS: 8323 16:42:13 -175.929795 0.133263 BFGS: 8324 16:42:13 -175.949308 0.095240 BFGS: 8325 16:42:13 -175.949450 0.094242 BFGS: 8326 16:42:14 -175.930043 0.151952 BFGS: 8327 16:42:14 -175.949551 0.093437 BFGS: 8328 16:42:14 -175.929774 0.133951 BFGS: 8329 16:42:14 -175.949570 0.093216 BFGS: 8330 16:42:14 -175.929811 0.132334 BFGS: 8331 16:42:14 -175.929825 0.130711 BFGS: 8332 16:42:14 -175.949286 0.095335 BFGS: 8333 16:42:14 -175.949434 0.094380 BFGS: 8334 16:42:14 -175.929609 0.135624 BFGS: 8335 16:42:14 -175.949541 0.093497 BFGS: 8336 16:42:14 -175.929791 0.133390 BFGS: 8337 16:42:14 -175.949561 0.093292 BFGS: 8338 16:42:15 -175.929828 0.129826 BFGS: 8339 16:42:15 -175.949566 0.093252 BFGS: 8340 16:42:15 -175.949569 0.093229 BFGS: 8341 16:42:15 -175.926638 0.089991 BFGS: 8342 16:42:15 -175.929693 0.135220 BFGS: 8343 16:42:15 -175.949374 0.094905 BFGS: 8344 16:42:15 -175.949500 0.093886 BFGS: 8345 16:42:15 -175.929937 0.155569 BFGS: 8346 16:42:15 -175.929800 0.133035 BFGS: 8347 16:42:15 -175.949302 0.095377 BFGS: 8348 16:42:15 -175.949446 0.094298 BFGS: 8349 16:42:15 -175.930044 0.153624 BFGS: 8350 16:42:16 -175.949549 0.093434 BFGS: 8351 16:42:16 -175.929777 0.133840 BFGS: 8352 16:42:16 -175.949569 0.093225 BFGS: 8353 16:42:16 -175.929814 0.132015 BFGS: 8354 16:42:16 -175.929828 0.129577 BFGS: 8355 16:42:16 -175.949281 0.095533 BFGS: 8356 16:42:16 -175.949431 0.094443 BFGS: 8357 16:42:16 -175.929610 0.135599 BFGS: 8358 16:42:16 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0.130592 BFGS: 8383 16:42:18 -175.949567 0.093238 BFGS: 8384 16:42:18 -175.949570 0.093215 BFGS: 8385 16:42:18 -175.926634 0.090084 BFGS: 8386 16:42:19 -175.929691 0.135237 BFGS: 8387 16:42:19 -175.949376 0.094894 BFGS: 8388 16:42:19 -175.949501 0.093876 BFGS: 8389 16:42:19 -175.929934 0.155349 BFGS: 8390 16:42:19 -175.929798 0.133109 BFGS: 8391 16:42:19 -175.949303 0.095367 BFGS: 8392 16:42:19 -175.949447 0.094289 BFGS: 8393 16:42:19 -175.930042 0.154792 BFGS: 8394 16:42:19 -175.949549 0.093414 BFGS: 8395 16:42:19 -175.929776 0.133867 BFGS: 8396 16:42:19 -175.949569 0.093217 BFGS: 8397 16:42:19 -175.929814 0.132083 BFGS: 8398 16:42:20 -175.929827 0.129893 BFGS: 8399 16:42:20 -175.949282 0.095512 BFGS: 8400 16:42:20 -175.949431 0.094433 BFGS: 8401 16:42:20 -175.929609 0.135613 BFGS: 8402 16:42:20 -175.949540 0.093500 BFGS: 8403 16:42:20 -175.929792 0.133288 BFGS: 8404 16:42:20 -175.949560 0.093292 BFGS: 8405 16:42:20 -175.952718 0.095843 BFGS: 8406 16:42:20 -175.926641 0.089770 BFGS: 8407 16:42:20 -175.929689 0.135296 BFGS: 8408 16:42:20 -175.949381 0.094765 BFGS: 8409 16:42:20 -175.949504 0.093826 BFGS: 8410 16:42:21 -175.929936 0.154988 BFGS: 8411 16:42:21 -175.929795 0.133254 BFGS: 8412 16:42:21 -175.949308 0.095237 BFGS: 8413 16:42:21 -175.949450 0.094241 BFGS: 8414 16:42:21 -175.929579 0.135733 BFGS: 8415 16:42:21 -175.949553 0.093386 BFGS: 8416 16:42:21 -175.929769 0.134089 BFGS: 8417 16:42:21 -175.952718 0.096663 BFGS: 8418 16:42:21 -175.929808 0.132609 BFGS: 8419 16:42:21 -175.929821 0.131369 BFGS: 8420 16:42:21 -175.949287 0.095302 BFGS: 8421 16:42:21 -175.949435 0.094363 BFGS: 8422 16:42:22 -175.929604 0.135629 BFGS: 8423 16:42:22 -175.949542 0.093482 BFGS: 8424 16:42:22 -175.929788 0.133507 BFGS: 8425 16:42:22 -175.949563 0.093276 BFGS: 8426 16:42:22 -175.929825 0.130629 BFGS: 8427 16:42:22 -175.949567 0.093236 BFGS: 8428 16:42:22 -175.949570 0.093213 BFGS: 8429 16:42:22 -175.926633 0.090088 BFGS: 8430 16:42:22 -175.929691 0.135234 BFGS: 8431 16:42:22 -175.949376 0.094892 BFGS: 8432 16:42:22 -175.949501 0.093875 BFGS: 8433 16:42:23 -175.929934 0.155257 BFGS: 8434 16:42:23 -175.929798 0.133112 BFGS: 8435 16:42:23 -175.949303 0.095365 BFGS: 8436 16:42:23 -175.949447 0.094288 BFGS: 8437 16:42:23 -175.930042 0.154981 BFGS: 8438 16:42:23 -175.949549 0.093410 BFGS: 8439 16:42:23 -175.929776 0.133867 BFGS: 8440 16:42:23 -175.949569 0.093215 BFGS: 8441 16:42:23 -175.929814 0.132083 BFGS: 8442 16:42:23 -175.929827 0.129902 BFGS: 8443 16:42:23 -175.949282 0.095511 BFGS: 8444 16:42:23 -175.949431 0.094432 BFGS: 8445 16:42:24 -175.929609 0.135606 BFGS: 8446 16:42:24 -175.949540 0.093499 BFGS: 8447 16:42:24 -175.929792 0.133287 BFGS: 8448 16:42:24 -175.949560 0.093291 BFGS: 8449 16:42:24 -175.952718 0.095858 BFGS: 8450 16:42:24 -175.926641 0.089769 BFGS: 8451 16:42:24 -175.929689 0.135291 BFGS: 8452 16:42:24 -175.949382 0.094765 BFGS: 8453 16:42:24 -175.949504 0.093825 BFGS: 8454 16:42:24 -175.929936 0.154873 BFGS: 8455 16:42:24 -175.929795 0.133252 BFGS: 8456 16:42:24 -175.949308 0.095236 BFGS: 8457 16:42:25 -175.949450 0.094240 BFGS: 8458 16:42:25 -175.930043 0.153526 BFGS: 8459 16:42:25 -175.949551 0.093416 BFGS: 8460 16:42:25 -175.929774 0.133937 BFGS: 8461 16:42:25 -175.949570 0.093211 BFGS: 8462 16:42:25 -175.929812 0.132292 BFGS: 8463 16:42:25 -175.929825 0.130612 BFGS: 8464 16:42:25 -175.949286 0.095361 BFGS: 8465 16:42:25 -175.949434 0.094386 BFGS: 8466 16:42:25 -175.929609 0.135598 BFGS: 8467 16:42:25 -175.949541 0.093496 BFGS: 8468 16:42:25 -175.929791 0.133366 BFGS: 8469 16:42:26 -175.949561 0.093291 BFGS: 8470 16:42:26 -175.929828 0.129682 BFGS: 8471 16:42:26 -175.949566 0.093252 BFGS: 8472 16:42:26 -175.949568 0.093229 BFGS: 8473 16:42:26 -175.926638 0.089982 BFGS: 8474 16:42:26 -175.929694 0.135199 BFGS: 8475 16:42:26 -175.949374 0.094899 BFGS: 8476 16:42:26 -175.949500 0.093885 BFGS: 8477 16:42:26 -175.929937 0.155293 BFGS: 8478 16:42:26 -175.929800 0.133014 BFGS: 8479 16:42:26 -175.949302 0.095371 BFGS: 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-175.929770 0.134072 BFGS: 8505 16:42:29 -175.952718 0.096496 BFGS: 8506 16:42:29 -175.929808 0.132581 BFGS: 8507 16:42:29 -175.929822 0.131316 BFGS: 8508 16:42:29 -175.949287 0.095304 BFGS: 8509 16:42:29 -175.949435 0.094365 BFGS: 8510 16:42:29 -175.929605 0.135606 BFGS: 8511 16:42:29 -175.949542 0.093483 BFGS: 8512 16:42:29 -175.929788 0.133487 BFGS: 8513 16:42:29 -175.949562 0.093277 BFGS: 8514 16:42:29 -175.929826 0.130551 BFGS: 8515 16:42:29 -175.949567 0.093237 BFGS: 8516 16:42:29 -175.949570 0.093214 BFGS: 8517 16:42:30 -175.926634 0.090081 BFGS: 8518 16:42:30 -175.929691 0.135218 BFGS: 8519 16:42:30 -175.949376 0.094892 BFGS: 8520 16:42:30 -175.949501 0.093875 BFGS: 8521 16:42:30 -175.929934 0.154994 BFGS: 8522 16:42:30 -175.929798 0.133093 BFGS: 8523 16:42:30 -175.949303 0.095364 BFGS: 8524 16:42:30 -175.949447 0.094288 BFGS: 8525 16:42:30 -175.930042 0.154815 BFGS: 8526 16:42:30 -175.949549 0.093412 BFGS: 8527 16:42:30 -175.929776 0.133851 BFGS: 8528 16:42:30 -175.949569 0.093216 BFGS: 8529 16:42:31 -175.929814 0.132061 BFGS: 8530 16:42:31 -175.929827 0.129833 BFGS: 8531 16:42:31 -175.949282 0.095515 BFGS: 8532 16:42:31 -175.949431 0.094433 BFGS: 8533 16:42:31 -175.929609 0.135576 BFGS: 8534 16:42:31 -175.949540 0.093499 BFGS: 8535 16:42:31 -175.929792 0.133269 BFGS: 8536 16:42:31 -175.949560 0.093291 BFGS: 8537 16:42:31 -175.952718 0.095690 BFGS: 8538 16:42:31 -175.926641 0.089762 BFGS: 8539 16:42:31 -175.929689 0.135277 BFGS: 8540 16:42:31 -175.949382 0.094759 BFGS: 8541 16:42:32 -175.949504 0.093824 BFGS: 8542 16:42:32 -175.929936 0.154615 BFGS: 8543 16:42:32 -175.929795 0.133240 BFGS: 8544 16:42:32 -175.949308 0.095232 BFGS: 8545 16:42:32 -175.949450 0.094239 BFGS: 8546 16:42:32 -175.930043 0.152023 BFGS: 8547 16:42:32 -175.949551 0.093434 BFGS: 8548 16:42:32 -175.929774 0.133927 BFGS: 8549 16:42:32 -175.949570 0.093216 BFGS: 8550 16:42:32 -175.929811 0.132304 BFGS: 8551 16:42:32 -175.929825 0.130659 BFGS: 8552 16:42:32 -175.949286 0.095334 BFGS: 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-175.929610 0.135534 BFGS: 8578 16:42:35 -175.949539 0.093503 BFGS: 8579 16:42:35 -175.929793 0.133227 BFGS: 8580 16:42:35 -175.949560 0.093295 BFGS: 8581 16:42:35 -175.952717 0.094815 BFGS: 8582 16:42:35 -175.926643 0.089729 BFGS: 8583 16:42:35 -175.929689 0.135270 BFGS: 8584 16:42:35 -175.949381 0.094741 BFGS: 8585 16:42:35 -175.949504 0.093822 BFGS: 8586 16:42:35 -175.929937 0.154751 BFGS: 8587 16:42:35 -175.929796 0.133222 BFGS: 8588 16:42:36 -175.949308 0.095225 BFGS: 8589 16:42:36 -175.949450 0.094239 BFGS: 8590 16:42:36 -175.929580 0.135688 BFGS: 8591 16:42:36 -175.949553 0.093388 BFGS: 8592 16:42:36 -175.929770 0.134063 BFGS: 8593 16:42:36 -175.952718 0.096480 BFGS: 8594 16:42:36 -175.929808 0.132572 BFGS: 8595 16:42:36 -175.929822 0.131307 BFGS: 8596 16:42:36 -175.949288 0.095303 BFGS: 8597 16:42:36 -175.949435 0.094364 BFGS: 8598 16:42:36 -175.929605 0.135582 BFGS: 8599 16:42:36 -175.949542 0.093483 BFGS: 8600 16:42:37 -175.929788 0.133477 BFGS: 8601 16:42:37 -175.949562 0.093277 BFGS: 8602 16:42:37 -175.929826 0.130532 BFGS: 8603 16:42:37 -175.949567 0.093237 BFGS: 8604 16:42:37 -175.949570 0.093214 BFGS: 8605 16:42:37 -175.926634 0.090080 BFGS: 8606 16:42:37 -175.929691 0.135204 BFGS: 8607 16:42:37 -175.949376 0.094891 BFGS: 8608 16:42:37 -175.949501 0.093875 BFGS: 8609 16:42:37 -175.929934 0.154684 BFGS: 8610 16:42:37 -175.929798 0.133085 BFGS: 8611 16:42:37 -175.949303 0.095362 BFGS: 8612 16:42:38 -175.949447 0.094287 BFGS: 8613 16:42:38 -175.930042 0.154721 BFGS: 8614 16:42:38 -175.949549 0.093413 BFGS: 8615 16:42:38 -175.929776 0.133841 BFGS: 8616 16:42:38 -175.949569 0.093216 BFGS: 8617 16:42:38 -175.929814 0.132051 BFGS: 8618 16:42:38 -175.929827 0.129818 BFGS: 8619 16:42:38 -175.949282 0.095513 BFGS: 8620 16:42:38 -175.949432 0.094433 BFGS: 8621 16:42:38 -175.929609 0.135550 BFGS: 8622 16:42:38 -175.949540 0.093499 BFGS: 8623 16:42:38 -175.929792 0.133258 BFGS: 8624 16:42:39 -175.949560 0.093291 BFGS: 8625 16:42:39 -175.952718 0.095633 BFGS: 8626 16:42:39 -175.926641 0.089759 BFGS: 8627 16:42:39 -175.929689 0.135263 BFGS: 8628 16:42:39 -175.949382 0.094757 BFGS: 8629 16:42:39 -175.949504 0.093823 BFGS: 8630 16:42:39 -175.929936 0.154262 BFGS: 8631 16:42:39 -175.929795 0.133232 BFGS: 8632 16:42:39 -175.949308 0.095229 BFGS: 8633 16:42:39 -175.949450 0.094238 BFGS: 8634 16:42:39 -175.929580 0.135669 BFGS: 8635 16:42:39 -175.949553 0.093386 BFGS: 8636 16:42:40 -175.929769 0.134064 BFGS: 8637 16:42:40 -175.952718 0.096580 BFGS: 8638 16:42:40 -175.929808 0.132582 BFGS: 8639 16:42:40 -175.929821 0.131333 BFGS: 8640 16:42:40 -175.949288 0.095299 BFGS: 8641 16:42:40 -175.949435 0.094362 BFGS: 8642 16:42:40 -175.929605 0.135571 BFGS: 8643 16:42:40 -175.949542 0.093481 BFGS: 8644 16:42:40 -175.929788 0.133480 BFGS: 8645 16:42:40 -175.949563 0.093276 BFGS: 8646 16:42:40 -175.929825 0.130567 BFGS: 8647 16:42:40 -175.949567 0.093236 BFGS: 8648 16:42:41 -175.949570 0.093213 BFGS: 8649 16:42:41 -175.926634 0.090084 BFGS: 8650 16:42:41 -175.929691 0.135201 BFGS: 8651 16:42:41 -175.949376 0.094888 BFGS: 8652 16:42:41 -175.949501 0.093873 BFGS: 8653 16:42:41 -175.929934 0.154535 BFGS: 8654 16:42:41 -175.929798 0.133088 BFGS: 8655 16:42:41 -175.949303 0.095359 BFGS: 8656 16:42:41 -175.949447 0.094286 BFGS: 8657 16:42:41 -175.930042 0.154907 BFGS: 8658 16:42:41 -175.949549 0.093410 BFGS: 8659 16:42:41 -175.929776 0.133840 BFGS: 8660 16:42:42 -175.949569 0.093215 BFGS: 8661 16:42:42 -175.929814 0.132052 BFGS: 8662 16:42:42 -175.929827 0.129828 BFGS: 8663 16:42:42 -175.949282 0.095512 BFGS: 8664 16:42:42 -175.949432 0.094432 BFGS: 8665 16:42:42 -175.929609 0.135543 BFGS: 8666 16:42:42 -175.949540 0.093499 BFGS: 8667 16:42:42 -175.929792 0.133257 BFGS: 8668 16:42:42 -175.949560 0.093291 BFGS: 8669 16:42:42 -175.952718 0.095651 BFGS: 8670 16:42:42 -175.926641 0.089759 BFGS: 8671 16:42:42 -175.929689 0.135259 BFGS: 8672 16:42:43 -175.949382 0.094756 BFGS: 8673 16:42:43 -175.949504 0.093822 BFGS: 8674 16:42:43 -175.929936 0.154061 BFGS: 8675 16:42:43 -175.929795 0.133230 BFGS: 8676 16:42:43 -175.949308 0.095227 BFGS: 8677 16:42:43 -175.949450 0.094237 BFGS: 8678 16:42:43 -175.930043 0.153448 BFGS: 8679 16:42:43 -175.949551 0.093416 BFGS: 8680 16:42:43 -175.929774 0.133912 BFGS: 8681 16:42:43 -175.949570 0.093211 BFGS: 8682 16:42:43 -175.929812 0.132265 BFGS: 8683 16:42:43 -175.929825 0.130565 BFGS: 8684 16:42:44 -175.949286 0.095358 BFGS: 8685 16:42:44 -175.949434 0.094384 BFGS: 8686 16:42:44 -175.929609 0.135540 BFGS: 8687 16:42:44 -175.949541 0.093496 BFGS: 8688 16:42:44 -175.929791 0.133339 BFGS: 8689 16:42:44 -175.949561 0.093291 BFGS: 8690 16:42:44 -175.929828 0.129587 BFGS: 8691 16:42:44 -175.949566 0.093252 BFGS: 8692 16:42:44 -175.949568 0.093229 BFGS: 8693 16:42:44 -175.926639 0.089977 BFGS: 8694 16:42:44 -175.929694 0.135166 BFGS: 8695 16:42:45 -175.949375 0.094896 BFGS: 8696 16:42:45 -175.949500 0.093883 BFGS: 8697 16:42:45 -175.929938 0.154635 BFGS: 8698 16:42:45 -175.929800 0.132991 BFGS: 8699 16:42:45 -175.949302 0.095366 BFGS: 8700 16:42:45 -175.949447 0.094294 BFGS: 8701 16:42:45 -175.930044 0.153736 BFGS: 8702 16:42:45 -175.949549 0.093431 BFGS: 8703 16:42:45 -175.929777 0.133795 BFGS: 8704 16:42:45 -175.949568 0.093224 BFGS: 8705 16:42:45 -175.929815 0.131951 BFGS: 8706 16:42:45 -175.929828 0.129359 BFGS: 8707 16:42:46 -175.949282 0.095547 BFGS: 8708 16:42:46 -175.949431 0.094445 BFGS: 8709 16:42:46 -175.929610 0.135492 BFGS: 8710 16:42:46 -175.949539 0.093503 BFGS: 8711 16:42:46 -175.929793 0.133202 BFGS: 8712 16:42:46 -175.949560 0.093294 BFGS: 8713 16:42:46 -175.952717 0.094252 BFGS: 8714 16:42:46 -175.926643 0.089715 BFGS: 8715 16:42:46 -175.929690 0.135254 BFGS: 8716 16:42:46 -175.949382 0.094724 BFGS: 8717 16:42:46 -175.949504 0.093818 BFGS: 8718 16:42:46 -175.929938 0.154515 BFGS: 8719 16:42:47 -175.929796 0.133209 BFGS: 8720 16:42:47 -175.949308 0.095214 BFGS: 8721 16:42:47 -175.949450 0.094236 BFGS: 8722 16:42:47 -175.929580 0.135656 BFGS: 8723 16:42:47 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0.133825 BFGS: 8748 16:42:49 -175.949569 0.093216 BFGS: 8749 16:42:49 -175.929814 0.132029 BFGS: 8750 16:42:49 -175.929827 0.129757 BFGS: 8751 16:42:49 -175.949282 0.095517 BFGS: 8752 16:42:49 -175.949432 0.094433 BFGS: 8753 16:42:49 -175.929609 0.135512 BFGS: 8754 16:42:49 -175.949540 0.093499 BFGS: 8755 16:42:50 -175.929792 0.133239 BFGS: 8756 16:42:50 -175.949560 0.093291 BFGS: 8757 16:42:50 -175.952718 0.095457 BFGS: 8758 16:42:50 -175.926642 0.089752 BFGS: 8759 16:42:50 -175.929689 0.135245 BFGS: 8760 16:42:50 -175.949382 0.094750 BFGS: 8761 16:42:50 -175.949504 0.093821 BFGS: 8762 16:42:50 -175.929937 0.153625 BFGS: 8763 16:42:50 -175.929795 0.133219 BFGS: 8764 16:42:50 -175.949309 0.095223 BFGS: 8765 16:42:50 -175.949450 0.094236 BFGS: 8766 16:42:50 -175.930043 0.151994 BFGS: 8767 16:42:51 -175.949551 0.093434 BFGS: 8768 16:42:51 -175.929774 0.133903 BFGS: 8769 16:42:51 -175.949570 0.093215 BFGS: 8770 16:42:51 -175.929811 0.132276 BFGS: 8771 16:42:51 -175.929825 0.130611 BFGS: 8772 16:42:51 -175.949286 0.095332 BFGS: 8773 16:42:51 -175.949434 0.094377 BFGS: 8774 16:42:51 -175.929609 0.135510 BFGS: 8775 16:42:51 -175.949541 0.093496 BFGS: 8776 16:42:51 -175.929791 0.133335 BFGS: 8777 16:42:51 -175.949561 0.093291 BFGS: 8778 16:42:51 -175.929828 0.129633 BFGS: 8779 16:42:52 -175.949566 0.093252 BFGS: 8780 16:42:52 -175.949569 0.093229 BFGS: 8781 16:42:52 -175.926638 0.089981 BFGS: 8782 16:42:52 -175.929693 0.135155 BFGS: 8783 16:42:52 -175.949375 0.094897 BFGS: 8784 16:42:52 -175.949500 0.093883 BFGS: 8785 16:42:52 -175.929938 0.154225 BFGS: 8786 16:42:52 -175.929800 0.132987 BFGS: 8787 16:42:52 -175.949303 0.095366 BFGS: 8788 16:42:52 -175.949447 0.094294 BFGS: 8789 16:42:52 -175.930044 0.153518 BFGS: 8790 16:42:53 -175.949549 0.093433 BFGS: 8791 16:42:53 -175.929777 0.133787 BFGS: 8792 16:42:53 -175.949569 0.093225 BFGS: 8793 16:42:53 -175.929814 0.131950 BFGS: 8794 16:42:53 -175.929828 0.129388 BFGS: 8795 16:42:53 -175.949282 0.095541 BFGS: 8796 16:42:53 -175.949431 0.094443 BFGS: 8797 16:42:53 -175.929610 0.135468 BFGS: 8798 16:42:53 -175.949539 0.093503 BFGS: 8799 16:42:53 -175.929793 0.133196 BFGS: 8800 16:42:53 -175.949560 0.093294 BFGS: 8801 16:42:53 -175.952717 0.094291 BFGS: 8802 16:42:54 -175.926643 0.089714 BFGS: 8803 16:42:54 -175.929690 0.135241 BFGS: 8804 16:42:54 -175.949382 0.094724 BFGS: 8805 16:42:54 -175.949504 0.093818 BFGS: 8806 16:42:54 -175.929938 0.154103 BFGS: 8807 16:42:54 -175.929796 0.133202 BFGS: 8808 16:42:54 -175.949309 0.095212 BFGS: 8809 16:42:54 -175.949450 0.094235 BFGS: 8810 16:42:54 -175.929580 0.135629 BFGS: 8811 16:42:54 -175.949553 0.093388 BFGS: 8812 16:42:54 -175.929770 0.134040 BFGS: 8813 16:42:54 -175.952718 0.096406 BFGS: 8814 16:42:55 -175.929808 0.132547 BFGS: 8815 16:42:55 -175.929822 0.131273 BFGS: 8816 16:42:55 -175.949288 0.095298 BFGS: 8817 16:42:55 -175.949435 0.094362 BFGS: 8818 16:42:55 -175.929605 0.135526 BFGS: 8819 16:42:55 -175.949542 0.093483 BFGS: 8820 16:42:55 -175.929788 0.133452 BFGS: 8821 16:42:55 -175.949562 0.093277 BFGS: 8822 16:42:55 -175.929826 0.130474 BFGS: 8823 16:42:55 -175.949567 0.093237 BFGS: 8824 16:42:55 -175.949570 0.093214 BFGS: 8825 16:42:55 -175.926634 0.090076 BFGS: 8826 16:42:56 -175.929691 0.135171 BFGS: 8827 16:42:56 -175.949376 0.094888 BFGS: 8828 16:42:56 -175.949501 0.093874 BFGS: 8829 16:42:56 -175.929935 0.153451 BFGS: 8830 16:42:56 -175.929798 0.133063 BFGS: 8831 16:42:56 -175.949303 0.095355 BFGS: 8832 16:42:56 -175.949447 0.094285 BFGS: 8833 16:42:56 -175.930042 0.154651 BFGS: 8834 16:42:56 -175.949549 0.093413 BFGS: 8835 16:42:56 -175.929776 0.133815 BFGS: 8836 16:42:56 -175.949569 0.093216 BFGS: 8837 16:42:56 -175.929814 0.132020 BFGS: 8838 16:42:57 -175.929827 0.129742 BFGS: 8839 16:42:57 -175.949282 0.095515 BFGS: 8840 16:42:57 -175.949432 0.094432 BFGS: 8841 16:42:57 -175.929609 0.135486 BFGS: 8842 16:42:57 -175.949540 0.093499 BFGS: 8843 16:42:57 -175.929792 0.133229 BFGS: 8844 16:42:57 -175.949560 0.093291 BFGS: 8845 16:42:57 -175.952718 0.095390 BFGS: 8846 16:42:57 -175.926642 0.089748 BFGS: 8847 16:42:57 -175.929689 0.135231 BFGS: 8848 16:42:57 -175.949382 0.094747 BFGS: 8849 16:42:57 -175.949504 0.093820 BFGS: 8850 16:42:58 -175.929937 0.152844 BFGS: 8851 16:42:58 -175.929795 0.133213 BFGS: 8852 16:42:58 -175.949309 0.095218 BFGS: 8853 16:42:58 -175.949450 0.094235 BFGS: 8854 16:42:58 -175.929580 0.135606 BFGS: 8855 16:42:58 -175.949553 0.093386 BFGS: 8856 16:42:58 -175.929770 0.134040 BFGS: 8857 16:42:58 -175.952718 0.096501 BFGS: 8858 16:42:58 -175.929808 0.132556 BFGS: 8859 16:42:58 -175.929821 0.131297 BFGS: 8860 16:42:58 -175.949288 0.095295 BFGS: 8861 16:42:58 -175.949435 0.094360 BFGS: 8862 16:42:59 -175.929605 0.135512 BFGS: 8863 16:42:59 -175.949542 0.093481 BFGS: 8864 16:42:59 -175.929788 0.133454 BFGS: 8865 16:42:59 -175.949563 0.093276 BFGS: 8866 16:42:59 -175.929825 0.130506 BFGS: 8867 16:42:59 -175.949567 0.093236 BFGS: 8868 16:42:59 -175.949570 0.093213 BFGS: 8869 16:42:59 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0.093820 BFGS: 8894 16:43:01 -175.929937 0.152158 BFGS: 8895 16:43:01 -175.929795 0.133213 BFGS: 8896 16:43:01 -175.949309 0.095215 BFGS: 8897 16:43:02 -175.949450 0.094234 BFGS: 8898 16:43:02 -175.930043 0.153372 BFGS: 8899 16:43:02 -175.949551 0.093416 BFGS: 8900 16:43:02 -175.929774 0.133889 BFGS: 8901 16:43:02 -175.949570 0.093211 BFGS: 8902 16:43:02 -175.929812 0.132239 BFGS: 8903 16:43:02 -175.929825 0.130520 BFGS: 8904 16:43:02 -175.949286 0.095354 BFGS: 8905 16:43:02 -175.949434 0.094382 BFGS: 8906 16:43:02 -175.929610 0.135482 BFGS: 8907 16:43:02 -175.949541 0.093496 BFGS: 8908 16:43:02 -175.929791 0.133313 BFGS: 8909 16:43:03 -175.949561 0.093291 BFGS: 8910 16:43:03 -175.929828 0.129492 BFGS: 8911 16:43:03 -175.949566 0.093252 BFGS: 8912 16:43:03 -175.949568 0.093229 BFGS: 8913 16:43:03 -175.926639 0.089973 BFGS: 8914 16:43:03 -175.929694 0.135134 BFGS: 8915 16:43:03 -175.949375 0.094893 BFGS: 8916 16:43:03 -175.949500 0.093882 BFGS: 8917 16:43:03 -175.929938 0.153426 BFGS: 8918 16:43:03 -175.929800 0.132969 BFGS: 8919 16:43:03 -175.949303 0.095359 BFGS: 8920 16:43:03 -175.949447 0.094292 BFGS: 8921 16:43:04 -175.930045 0.153683 BFGS: 8922 16:43:04 -175.949549 0.093430 BFGS: 8923 16:43:04 -175.929777 0.133769 BFGS: 8924 16:43:04 -175.949569 0.093224 BFGS: 8925 16:43:04 -175.929815 0.131919 BFGS: 8926 16:43:04 -175.929828 0.129259 BFGS: 8927 16:43:04 -175.949282 0.095551 BFGS: 8928 16:43:04 -175.949431 0.094445 BFGS: 8929 16:43:04 -175.929610 0.135425 BFGS: 8930 16:43:04 -175.949539 0.093503 BFGS: 8931 16:43:04 -175.929793 0.133172 BFGS: 8932 16:43:04 -175.949560 0.093294 BFGS: 8933 16:43:05 -175.952717 0.093314 BFGS: 8934 16:43:05 -175.926644 0.089694 BFGS: 8935 16:43:05 -175.929690 0.135231 BFGS: 8936 16:43:05 -175.949382 0.094696 BFGS: 8937 16:43:05 -175.949504 0.093812 BFGS: 8938 16:43:05 -175.929938 0.154028 BFGS: 8939 16:43:05 -175.929796 0.133193 BFGS: 8940 16:43:05 -175.949309 0.095196 BFGS: 8941 16:43:05 -175.949450 0.094230 BFGS: 8942 16:43:05 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0.093413 BFGS: 8967 16:43:07 -175.929776 0.133801 BFGS: 8968 16:43:07 -175.949569 0.093216 BFGS: 8969 16:43:08 -175.929814 0.132001 BFGS: 8970 16:43:08 -175.929827 0.129689 BFGS: 8971 16:43:08 -175.949282 0.095516 BFGS: 8972 16:43:08 -175.949432 0.094432 BFGS: 8973 16:43:08 -175.929609 0.135451 BFGS: 8974 16:43:08 -175.949540 0.093499 BFGS: 8975 16:43:08 -175.929792 0.133211 BFGS: 8976 16:43:08 -175.949560 0.093291 BFGS: 8977 16:43:08 -175.952718 0.095204 BFGS: 8978 16:43:08 -175.926642 0.089741 BFGS: 8979 16:43:08 -175.929689 0.135214 BFGS: 8980 16:43:08 -175.949382 0.094740 BFGS: 8981 16:43:09 -175.949504 0.093819 BFGS: 8982 16:43:09 -175.926790 0.087216 BFGS: 8983 16:43:09 -175.929796 0.133082 BFGS: 8984 16:43:09 -175.949305 0.095272 BFGS: 8985 16:43:09 -175.949449 0.094253 BFGS: 8986 16:43:09 -175.930042 0.153365 BFGS: 8987 16:43:09 -175.949550 0.093419 BFGS: 8988 16:43:09 -175.929775 0.133841 BFGS: 8989 16:43:09 -175.949570 0.093214 BFGS: 8990 16:43:09 -175.929812 0.132126 BFGS: 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0.095308 BFGS: 9697 16:44:09 -175.949448 0.094265 BFGS: 9698 16:44:09 -175.930041 0.154075 BFGS: 9699 16:44:09 -175.949550 0.093408 BFGS: 9700 16:44:09 -175.929775 0.133797 BFGS: 9701 16:44:09 -175.949569 0.093208 BFGS: 9702 16:44:09 -175.929813 0.132049 BFGS: 9703 16:44:09 -175.929826 0.129932 BFGS: 9704 16:44:09 -175.949283 0.095448 BFGS: 9705 16:44:09 -175.949432 0.094409 BFGS: 9706 16:44:09 -175.929609 0.135380 BFGS: 9707 16:44:10 -175.949540 0.093497 BFGS: 9708 16:44:10 -175.929792 0.133214 BFGS: 9709 16:44:10 -175.949561 0.093291 BFGS: 9710 16:44:10 -175.929829 0.128479 BFGS: 9711 16:44:10 -175.949565 0.093253 BFGS: 9712 16:44:10 -175.949568 0.093230 BFGS: 9713 16:44:10 -175.926642 0.089927 BFGS: 9714 16:44:10 -175.929695 0.135103 BFGS: 9715 16:44:10 -175.949375 0.094848 BFGS: 9716 16:44:10 -175.949500 0.093870 BFGS: 9717 16:44:10 -175.929940 0.152912 BFGS: 9718 16:44:10 -175.929800 0.132934 BFGS: 9719 16:44:11 -175.949303 0.095320 BFGS: 9720 16:44:11 -175.949447 0.094279 BFGS: 9721 16:44:11 -175.929582 0.135557 BFGS: 9722 16:44:11 -175.949551 0.093405 BFGS: 9723 16:44:11 -175.929773 0.133906 BFGS: 9724 16:44:11 -175.949571 0.093206 BFGS: 9725 16:44:11 -175.929811 0.132255 BFGS: 9726 16:44:11 -175.929825 0.130582 BFGS: 9727 16:44:11 -175.949284 0.095399 BFGS: 9728 16:44:11 -175.949433 0.094396 BFGS: 9729 16:44:11 -175.929607 0.135427 BFGS: 9730 16:44:11 -175.949541 0.093490 BFGS: 9731 16:44:12 -175.929790 0.133314 BFGS: 9732 16:44:12 -175.949561 0.093282 BFGS: 9733 16:44:12 -175.929828 0.129651 BFGS: 9734 16:44:12 -175.949566 0.093242 BFGS: 9735 16:44:12 -175.949569 0.093219 BFGS: 9736 16:44:12 -175.926639 0.089984 BFGS: 9737 16:44:12 -175.929693 0.135129 BFGS: 9738 16:44:12 -175.949375 0.094853 BFGS: 9739 16:44:12 -175.949500 0.093866 BFGS: 9740 16:44:12 -175.929938 0.152392 BFGS: 9741 16:44:12 -175.929799 0.132998 BFGS: 9742 16:44:12 -175.949303 0.095323 BFGS: 9743 16:44:13 -175.949447 0.094276 BFGS: 9744 16:44:13 -175.930044 0.154797 BFGS: 9745 16:44:13 -175.949549 0.093412 BFGS: 9746 16:44:13 -175.929777 0.133776 BFGS: 9747 16:44:13 -175.949569 0.093217 BFGS: 9748 16:44:13 -175.929815 0.131947 BFGS: 9749 16:44:13 -175.929828 0.129442 BFGS: 9750 16:44:13 -175.949282 0.095520 BFGS: 9751 16:44:13 -175.949432 0.094431 BFGS: 9752 16:44:13 -175.929610 0.135404 BFGS: 9753 16:44:13 -175.949540 0.093499 BFGS: 9754 16:44:13 -175.929793 0.133186 BFGS: 9755 16:44:14 -175.949560 0.093291 BFGS: 9756 16:44:14 -175.952718 0.094679 BFGS: 9757 16:44:14 -175.926644 0.089695 BFGS: 9758 16:44:14 -175.929690 0.135196 BFGS: 9759 16:44:14 -175.949382 0.094719 BFGS: 9760 16:44:14 -175.949504 0.093813 BFGS: 9761 16:44:14 -175.926791 0.087180 BFGS: 9762 16:44:14 -175.929796 0.133074 BFGS: 9763 16:44:14 -175.949306 0.095257 BFGS: 9764 16:44:14 -175.949449 0.094248 BFGS: 9765 16:44:14 -175.930043 0.154307 BFGS: 9766 16:44:14 -175.949550 0.093405 BFGS: 9767 16:44:15 -175.929775 0.133830 BFGS: 9768 16:44:15 -175.949570 0.093208 BFGS: 9769 16:44:15 -175.929813 0.132108 BFGS: 9770 16:44:15 -175.929826 0.130130 BFGS: 9771 16:44:15 -175.949285 0.095412 BFGS: 9772 16:44:15 -175.949433 0.094398 BFGS: 9773 16:44:15 -175.929610 0.135412 BFGS: 9774 16:44:15 -175.949540 0.093497 BFGS: 9775 16:44:15 -175.929792 0.133247 BFGS: 9776 16:44:15 -175.949561 0.093291 BFGS: 9777 16:44:15 -175.929829 0.128900 BFGS: 9778 16:44:15 -175.949565 0.093252 BFGS: 9779 16:44:16 -175.949568 0.093229 BFGS: 9780 16:44:16 -175.926641 0.089920 BFGS: 9781 16:44:16 -175.929695 0.135098 BFGS: 9782 16:44:16 -175.949375 0.094863 BFGS: 9783 16:44:16 -175.949500 0.093874 BFGS: 9784 16:44:16 -175.926792 0.087281 BFGS: 9785 16:44:16 -175.929801 0.132801 BFGS: 9786 16:44:16 -175.949299 0.095391 BFGS: 9787 16:44:16 -175.949445 0.094303 BFGS: 9788 16:44:16 -175.930045 0.154242 BFGS: 9789 16:44:16 -175.949548 0.093426 BFGS: 9790 16:44:16 -175.929778 0.133700 BFGS: 9791 16:44:17 -175.949568 0.093225 BFGS: 9792 16:44:17 -175.929816 0.131754 BFGS: 9793 16:44:17 -175.952718 0.095216 BFGS: 9794 16:44:17 -175.929824 0.130571 BFGS: 9795 16:44:17 -175.929828 0.129723 BFGS: 9796 16:44:17 -175.949278 0.096024 BFGS: 9797 16:44:17 -175.949431 0.094600 BFGS: 9798 16:44:17 -175.929603 0.135102 BFGS: 9799 16:44:17 -175.949540 0.093502 BFGS: 9800 16:44:17 -175.929790 0.133080 BFGS: 9801 16:44:17 -175.949561 0.093262 BFGS: 9802 16:44:17 -175.926683 0.080329 BFGS: 9803 16:44:18 -175.949565 0.093231 BFGS: 9804 16:44:18 -175.949568 0.093212 BFGS: 9805 16:44:18 -175.926635 0.089984 BFGS: 9806 16:44:18 -175.929693 0.135143 BFGS: 9807 16:44:18 -175.949373 0.094739 BFGS: 9808 16:44:18 -175.949500 0.093828 BFGS: 9809 16:44:18 -175.929936 0.154766 BFGS: 9810 16:44:18 -175.929799 0.132986 BFGS: 9811 16:44:18 -175.949301 0.095241 BFGS: 9812 16:44:18 -175.949446 0.094239 BFGS: 9813 16:44:18 -175.930043 0.154744 BFGS: 9814 16:44:18 -175.949549 0.093403 BFGS: 9815 16:44:19 -175.929776 0.133805 BFGS: 9816 16:44:19 -175.949569 0.093210 BFGS: 9817 16:44:19 -175.929814 0.131986 BFGS: 9818 16:44:19 -175.929828 0.129534 BFGS: 9819 16:44:19 -175.949281 0.095449 BFGS: 9820 16:44:19 -175.949431 0.094396 BFGS: 9821 16:44:19 -175.929609 0.135441 BFGS: 9822 16:44:19 -175.949540 0.093488 BFGS: 9823 16:44:19 -175.929792 0.133228 BFGS: 9824 16:44:19 -175.949560 0.093283 BFGS: 9825 16:44:19 -175.952718 0.095411 BFGS: 9826 16:44:19 -175.926642 0.089758 BFGS: 9827 16:44:20 -175.929689 0.135205 BFGS: 9828 16:44:20 -175.949382 0.094708 BFGS: 9829 16:44:20 -175.949504 0.093800 BFGS: 9830 16:44:20 -175.926789 0.087215 BFGS: 9831 16:44:20 -175.929796 0.133103 BFGS: 9832 16:44:20 -175.949305 0.095230 BFGS: 9833 16:44:20 -175.949449 0.094229 BFGS: 9834 16:44:20 -175.930042 0.154068 BFGS: 9835 16:44:20 -175.949551 0.093398 BFGS: 9836 16:44:20 -175.929774 0.133854 BFGS: 9837 16:44:20 -175.949570 0.093200 BFGS: 9838 16:44:20 -175.929812 0.132162 BFGS: 9839 16:44:21 -175.929826 0.130288 BFGS: 9840 16:44:21 -175.949285 0.095361 BFGS: 9841 16:44:21 -175.949433 0.094372 BFGS: 9842 16:44:21 -175.929609 0.135426 BFGS: 9843 16:44:21 -175.949541 0.093486 BFGS: 9844 16:44:21 -175.929791 0.133280 BFGS: 9845 16:44:21 -175.949561 0.093282 BFGS: 9846 16:44:21 -175.929828 0.129226 BFGS: 9847 16:44:21 -175.949566 0.093242 BFGS: 9848 16:44:21 -175.949569 0.093219 BFGS: 9849 16:44:21 -175.926640 0.089939 BFGS: 9850 16:44:21 -175.929694 0.135107 BFGS: 9851 16:44:22 -175.949375 0.094838 BFGS: 9852 16:44:22 -175.949500 0.093859 BFGS: 9853 16:44:22 -175.926791 0.087291 BFGS: 9854 16:44:22 -175.929800 0.132829 BFGS: 9855 16:44:22 -175.949300 0.095361 BFGS: 9856 16:44:22 -175.949446 0.094286 BFGS: 9857 16:44:22 -175.930044 0.153679 BFGS: 9858 16:44:22 -175.949549 0.093423 BFGS: 9859 16:44:22 -175.929777 0.133717 BFGS: 9860 16:44:22 -175.949568 0.093217 BFGS: 9861 16:44:22 -175.929815 0.131808 BFGS: 9862 16:44:23 -175.929829 0.128518 BFGS: 9863 16:44:23 -175.949281 0.095606 BFGS: 9864 16:44:23 -175.949431 0.094450 BFGS: 9865 16:44:23 -175.929610 0.135307 BFGS: 9866 16:44:23 -175.949539 0.093495 BFGS: 9867 16:44:23 -175.929793 0.133102 BFGS: 9868 16:44:23 -175.949560 0.093286 BFGS: 9869 16:44:23 -175.949572 0.093176 BFGS: 9870 16:44:23 -175.926633 0.089843 BFGS: 9871 16:44:23 -175.929688 0.135156 BFGS: 9872 16:44:23 -175.949380 0.094790 BFGS: 9873 16:44:23 -175.949503 0.093825 BFGS: 9874 16:44:24 -175.926787 0.087250 BFGS: 9875 16:44:24 -175.929796 0.133008 BFGS: 9876 16:44:24 -175.949304 0.095293 BFGS: 9877 16:44:24 -175.949448 0.094255 BFGS: 9878 16:44:24 -175.930041 0.153427 BFGS: 9879 16:44:24 -175.949550 0.093409 BFGS: 9880 16:44:24 -175.929774 0.133795 BFGS: 9881 16:44:24 -175.949570 0.093203 BFGS: 9882 16:44:24 -175.929812 0.132059 BFGS: 9883 16:44:24 -175.929826 0.129966 BFGS: 9884 16:44:24 -175.949284 0.095417 BFGS: 9885 16:44:24 -175.949433 0.094394 BFGS: 9886 16:44:25 -175.929608 0.135361 BFGS: 9887 16:44:25 -175.949540 0.093490 BFGS: 9888 16:44:25 -175.929791 0.133215 BFGS: 9889 16:44:25 -175.949561 0.093284 BFGS: 9890 16:44:25 -175.929828 0.128520 BFGS: 9891 16:44:25 -175.949566 0.093246 BFGS: 9892 16:44:25 -175.949568 0.093223 BFGS: 9893 16:44:25 -175.926642 0.089931 BFGS: 9894 16:44:25 -175.929694 0.135103 BFGS: 9895 16:44:25 -175.949375 0.094829 BFGS: 9896 16:44:25 -175.949500 0.093859 BFGS: 9897 16:44:25 -175.929940 0.152557 BFGS: 9898 16:44:26 -175.929800 0.132942 BFGS: 9899 16:44:26 -175.949303 0.095298 BFGS: 9900 16:44:26 -175.949447 0.094267 BFGS: 9901 16:44:26 -175.929582 0.135545 BFGS: 9902 16:44:26 -175.949551 0.093398 BFGS: 9903 16:44:26 -175.929772 0.133908 BFGS: 9904 16:44:26 -175.949571 0.093200 BFGS: 9905 16:44:26 -175.929810 0.132259 BFGS: 9906 16:44:26 -175.929824 0.130591 BFGS: 9907 16:44:26 -175.949285 0.095379 BFGS: 9908 16:44:26 -175.949434 0.094384 BFGS: 9909 16:44:26 -175.929607 0.135416 BFGS: 9910 16:44:27 -175.949541 0.093483 BFGS: 9911 16:44:27 -175.929790 0.133314 BFGS: 9912 16:44:27 -175.949562 0.093275 BFGS: 9913 16:44:27 -175.929827 0.129636 BFGS: 9914 16:44:27 -175.949566 0.093236 BFGS: 9915 16:44:27 -175.949569 0.093213 BFGS: 9916 16:44:27 -175.926639 0.089980 BFGS: 9917 16:44:27 -175.929693 0.135128 BFGS: 9918 16:44:27 -175.949376 0.094837 BFGS: 9919 16:44:27 -175.949501 0.093856 BFGS: 9920 16:44:27 -175.929937 0.151848 BFGS: 9921 16:44:27 -175.929799 0.133003 BFGS: 9922 16:44:28 -175.949304 0.095303 BFGS: 9923 16:44:28 -175.949447 0.094266 BFGS: 9924 16:44:28 -175.930044 0.154476 BFGS: 9925 16:44:28 -175.949549 0.093409 BFGS: 9926 16:44:28 -175.929776 0.133778 BFGS: 9927 16:44:28 -175.949569 0.093212 BFGS: 9928 16:44:28 -175.929814 0.131956 BFGS: 9929 16:44:28 -175.929828 0.129475 BFGS: 9930 16:44:28 -175.949283 0.095495 BFGS: 9931 16:44:28 -175.949432 0.094418 BFGS: 9932 16:44:28 -175.929610 0.135395 BFGS: 9933 16:44:28 -175.949540 0.093492 BFGS: 9934 16:44:29 -175.929792 0.133186 BFGS: 9935 16:44:29 -175.949560 0.093285 BFGS: 9936 16:44:29 -175.952718 0.094598 BFGS: 9937 16:44:29 -175.926644 0.089689 BFGS: 9938 16:44:29 -175.929689 0.135196 BFGS: 9939 16:44:29 -175.949383 0.094704 BFGS: 9940 16:44:29 -175.949504 0.093804 BFGS: 9941 16:44:29 -175.926791 0.087175 BFGS: 9942 16:44:29 -175.929796 0.133077 BFGS: 9943 16:44:29 -175.949306 0.095241 BFGS: 9944 16:44:29 -175.949449 0.094238 BFGS: 9945 16:44:29 -175.930043 0.153643 BFGS: 9946 16:44:30 -175.949550 0.093407 BFGS: 9947 16:44:30 -175.929774 0.133833 BFGS: 9948 16:44:30 -175.949570 0.093204 BFGS: 9949 16:44:30 -175.929812 0.132124 BFGS: 9950 16:44:30 -175.929826 0.130177 BFGS: 9951 16:44:30 -175.949286 0.095383 BFGS: 9952 16:44:30 -175.949433 0.094384 BFGS: 9953 16:44:30 -175.929610 0.135405 BFGS: 9954 16:44:30 -175.949541 0.093490 BFGS: 9955 16:44:30 -175.929791 0.133251 BFGS: 9956 16:44:30 -175.949561 0.093285 BFGS: 9957 16:44:30 -175.929828 0.128926 BFGS: 9958 16:44:31 -175.949566 0.093245 BFGS: 9959 16:44:31 -175.949568 0.093222 BFGS: 9960 16:44:31 -175.926641 0.089919 BFGS: 9961 16:44:31 -175.929694 0.135101 BFGS: 9962 16:44:31 -175.949375 0.094849 BFGS: 9963 16:44:31 -175.949500 0.093865 BFGS: 9964 16:44:31 -175.926792 0.087277 BFGS: 9965 16:44:31 -175.929800 0.132808 BFGS: 9966 16:44:31 -175.949300 0.095375 BFGS: 9967 16:44:31 -175.949446 0.094294 BFGS: 9968 16:44:31 -175.930044 0.153544 BFGS: 9969 16:44:31 -175.949548 0.093428 BFGS: 9970 16:44:32 -175.929777 0.133706 BFGS: 9971 16:44:32 -175.949568 0.093220 BFGS: 9972 16:44:32 -175.929815 0.131778 BFGS: 9973 16:44:32 -175.929829 0.128229 BFGS: 9974 16:44:32 -175.949281 0.095648 BFGS: 9975 16:44:32 -175.949431 0.094465 BFGS: 9976 16:44:32 -175.929610 0.135285 BFGS: 9977 16:44:32 -175.949539 0.093498 BFGS: 9978 16:44:32 -175.929793 0.133079 BFGS: 9979 16:44:32 -175.949560 0.093288 BFGS: 9980 16:44:32 -175.949572 0.093177 BFGS: 9981 16:44:32 -175.926634 0.089826 BFGS: 9982 16:44:33 -175.929688 0.135152 BFGS: 9983 16:44:33 -175.949380 0.094798 BFGS: 9984 16:44:33 -175.949503 0.093830 BFGS: 9985 16:44:33 -175.926787 0.087238 BFGS: 9986 16:44:33 -175.929796 0.132996 BFGS: 9987 16:44:33 -175.949304 0.095303 BFGS: 9988 16:44:33 -175.949448 0.094261 BFGS: 9989 16:44:33 -175.930041 0.153374 BFGS: 9990 16:44:33 -175.949550 0.093413 BFGS: 9991 16:44:33 -175.929774 0.133787 BFGS: 9992 16:44:33 -175.949570 0.093206 BFGS: 9993 16:44:33 -175.929812 0.132043 BFGS: 9994 16:44:34 -175.929826 0.129912 BFGS: 9995 16:44:34 -175.949284 0.095431 BFGS: 9996 16:44:34 -175.949433 0.094402 BFGS: 9997 16:44:34 -175.929609 0.135357 BFGS: 9998 16:44:34 -175.949540 0.093493 BFGS: 9999 16:44:34 -175.929791 0.133205 BFGS: 10000 16:44:34 -175.949561 0.093287 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.08865820773092617 eV/Angstrom Maximum stress component: 0.0020241129182948267 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.29014583 0.04380807 0.71903677] [0.70985417 0.54380807 0.78096323] [0.70985417 0.95619193 0.28096323] [0.29014583 0.45619193 0.21903677] [0.11965026 0.34537801 0.88619031] [0.88034974 0.84537801 0.61380969] [0.88034974 0.65462199 0.11380969] [0.11965026 0.15462199 0.38619031] [0.95869948 0.17544983 0.74239026] [0.04130052 0.67544983 0.75760974] [0.04130052 0.82455017 0.25760974] [0.95869948 0.32455017 0.24239026] [0.12402872 0.41421554 0.56868592] [0.87597128 0.91421554 0.93131408] [0.87597128 0.58578446 0.43131408] [0.12402872 0.08578446 0.06868592] [0.44787668 0.26572849 0.50766989] [0.55212332 0.76572849 0.99233011] [0.55212332 0.73427151 0.49233011] [0.44787668 0.23427151 0.00766989] [0.14251216 0.21785011 0.75523999] [0.85748784 0.71785011 0.74476001] [0.85748784 0.78214989 0.24476001] [0.14251216 0.28214989 0.25523999] [0.26950055 0.37559231 0.60650135] [0.73049945 0.87559231 0.89349865] [0.73049945 0.62440769 0.39349865] [0.26950055 0.12440769 0.10650135] [0.28138586 0.73715557 0.40439798] [0.71861414 0.23715557 0.09560202] [0.71861414 0.26284443 0.59560202] [0.28138586 0.76284443 0.90439798] [0.04199518 0.79161487 0.42571435] [0.95800482 0.29161487 0.07428565] [0.95800482 0.20838513 0.57428565] [0.04199518 0.70838513 0.92571435] [0.41355805 0.57157077 0.30086671] [0.58644195 0.07157077 0.19913329] [0.58644195 0.42842923 0.69913329] [0.41355805 0.92842923 0.80086671] [0.32195063 0.839369 0.5132442 ] [0.67804937 0.339369 0.9867558 ] [0.67804937 0.160631 0.4867558 ] [0.32195063 0.660631 0.0132442 ]] cellpar = Cell([[6.598590510348651, 4.010079356996636e-17, 0.29581747436531636], [7.025927502310511e-17, 5.695938225818394, -7.006641591278171e-18], [4.221738130279816, -3.4111839584473085e-18, 7.861690051111628]]) forces = [[-2.12507983e-05 9.83993217e-05 -1.29667876e-04] [ 2.12507983e-05 9.83993217e-05 1.29667876e-04] [ 2.12507983e-05 -9.83993217e-05 1.29667876e-04] [-2.12507983e-05 -9.83993217e-05 -1.29667876e-04] [-1.38403884e-05 1.34553768e-04 2.87861784e-04] [ 1.38403884e-05 1.34553768e-04 -2.87861784e-04] [ 1.38403884e-05 -1.34553768e-04 -2.87861784e-04] [-1.38403884e-05 -1.34553768e-04 2.87861784e-04] [-2.39785248e-04 -6.29730476e-05 -7.19743110e-05] [ 2.39785248e-04 -6.29730476e-05 7.19743110e-05] [ 2.39785248e-04 6.29730476e-05 7.19743110e-05] [-2.39785248e-04 6.29730476e-05 -7.19743110e-05] [-3.32651767e-03 6.16925585e-04 -9.29194876e-04] [ 3.32651767e-03 6.16925585e-04 9.29194876e-04] [ 3.32651767e-03 -6.16925585e-04 9.29194876e-04] [-3.32651767e-03 -6.16925585e-04 -9.29194876e-04] [ 6.24082400e-03 -4.55991218e-03 -1.52481969e-03] [-6.24082400e-03 -4.55991218e-03 1.52481969e-03] [-6.24082400e-03 4.55991218e-03 1.52481969e-03] [ 6.24082400e-03 4.55991218e-03 -1.52481969e-03] [-2.30571621e-03 -8.43901912e-03 9.41376529e-03] [ 2.30571621e-03 -8.43901912e-03 -9.41376529e-03] [ 2.30571621e-03 8.43901912e-03 -9.41376529e-03] [-2.30571621e-03 8.43901912e-03 9.41376529e-03] [-1.55109689e-02 5.97771653e-02 -8.86582077e-02] [ 1.55109689e-02 5.97771653e-02 8.86582077e-02] [ 1.55109689e-02 -5.97771653e-02 8.86582077e-02] [-1.55109689e-02 -5.97771653e-02 -8.86582077e-02] [ 7.76169029e-03 -8.29444413e-03 1.37554054e-02] [-7.76169029e-03 -8.29444413e-03 -1.37554054e-02] [-7.76169029e-03 8.29444413e-03 -1.37554054e-02] [ 7.76169029e-03 8.29444413e-03 1.37554054e-02] [-2.11545146e-02 4.57285893e-03 1.38948073e-03] [ 2.11545146e-02 4.57285893e-03 -1.38948073e-03] [ 2.11545146e-02 -4.57285893e-03 -1.38948073e-03] [-2.11545146e-02 -4.57285893e-03 1.38948073e-03] [ 1.99773058e-02 -5.44151696e-02 5.42646994e-02] [-1.99773058e-02 -5.44151696e-02 -5.42646994e-02] [-1.99773058e-02 5.44151696e-02 -5.42646994e-02] [ 1.99773058e-02 5.44151696e-02 5.42646994e-02] [ 1.41430026e-02 6.85623172e-03 1.43864902e-02] [-1.41430026e-02 6.85623172e-03 -1.43864902e-02] [-1.41430026e-02 -6.85623172e-03 -1.43864902e-02] [ 1.41430026e-02 -6.85623172e-03 1.43864902e-02]] stress = [-5.71467184e-04 4.94361823e-04 2.02411292e-03 3.84325149e-19 5.22712691e-04 1.40484583e-19] energy per atom = -3.9465702324207257 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1