element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A3B7C3D5_mC72_15_ef_e3f_ef_e2f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'y2', 'y3', 'y4', '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: 1 Parameter values for parameter set 0: ['13.2986', '0.50318831', '0.89277067', '138.4677', '0.25070609', '0.81346279', '0.65821022', '0.06609229', '0.92602553', '0.56336978', '0.10093743', '0.8798326', '0.27179004', '0.0012834961', '0.15586548', '0.94767003', '0.58966533', '0.24165388', '0.08339644', '0.75250437', '0.93015184', '0.35858227', '0.10729763', '0.36070251', '0.15804343', '0.97022691', '0.19270899', '0.083167813', '0.63671943'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'H', 'H', 'H', 'H', 'N', 'N', 'O', 'O', 'O'] representative atom coordinates = [[0. 0.25070609 0.25 ] [0.42602553 0.06336978 0.10093743] [0. 0.81346279 0.25 ] [0.3798326 0.77179004 0.0012835 ] [0.65586548 0.44767003 0.58966533] [0.74165388 0.58339644 0.75250437] [0. 0.65821022 0.25 ] [0.43015184 0.85858227 0.10729763] [0. 0.06609229 0.25 ] [0.86070251 0.65804343 0.97022691] [0.69270899 0.58316781 0.63671943]] spacegroup = 15 cell = [[13.2986, 0, 0], [0, 6.6917, 0], [-8.8876153118759, 0, 7.8720343513039]] ========================================= Step Time Energy fmax BFGS: 0 10:12:58 -316.909640 28.876696 BFGS: 1 10:12:58 -330.041432 9.448508 BFGS: 2 10:12:58 -331.886259 17.577536 BFGS: 3 10:12:58 -336.191619 10.458668 BFGS: 4 10:12:59 -336.254622 16.706454 BFGS: 5 10:12:59 -333.827240 24.631249 BFGS: 6 10:12:59 -336.777993 13.712702 BFGS: 7 10:12:59 -335.114105 15.641556 BFGS: 8 10:12:59 -337.979404 9.849364 BFGS: 9 10:12:59 -337.190956 21.501712 BFGS: 10 10:12:59 -338.152612 8.913350 BFGS: 11 10:12:59 -336.409408 17.369803 BFGS: 12 10:12:59 -338.511933 7.427884 BFGS: 13 10:12:59 -338.087659 10.006327 BFGS: 14 10:12:59 -338.602882 7.704633 BFGS: 15 10:13:00 -336.956385 19.412646 BFGS: 16 10:13:00 -338.806246 6.092205 BFGS: 17 10:13:00 -338.716673 8.615274 BFGS: 18 10:13:00 -338.940747 3.984512 BFGS: 19 10:13:00 -338.979632 8.016813 BFGS: 20 10:13:00 -339.070689 1.270928 BFGS: 21 10:13:00 -339.131713 0.708709 BFGS: 22 10:13:00 -339.179756 1.334232 BFGS: 23 10:13:01 -339.209222 0.974036 BFGS: 24 10:13:02 -339.278677 1.002742 BFGS: 25 10:13:02 -339.346465 1.361187 BFGS: 26 10:13:02 -339.414412 1.525517 BFGS: 27 10:13:03 -339.476234 1.704132 BFGS: 28 10:13:03 -339.544931 2.331336 BFGS: 29 10:13:03 -339.628246 3.027184 BFGS: 30 10:13:04 -339.713486 4.024605 BFGS: 31 10:13:04 -339.779758 4.324837 BFGS: 32 10:13:04 -339.864115 4.968709 BFGS: 33 10:13:05 -339.938122 6.039426 BFGS: 34 10:13:05 -340.016829 6.832929 BFGS: 35 10:13:06 -340.075381 7.467729 BFGS: 36 10:13:06 -340.145120 7.964564 BFGS: 37 10:13:06 -340.224557 8.316770 BFGS: 38 10:13:07 -340.321235 8.479474 BFGS: 39 10:13:08 -340.414013 8.497255 BFGS: 40 10:13:08 -340.538685 8.340763 BFGS: 41 10:13:09 -340.654963 8.078969 BFGS: 42 10:13:09 -340.760464 7.736937 BFGS: 43 10:13:10 -340.863381 7.340720 BFGS: 44 10:13:10 -340.959400 6.940144 BFGS: 45 10:13:11 -341.048739 6.529248 BFGS: 46 10:13:11 -341.129182 6.149461 BFGS: 47 10:13:11 -341.205841 5.767929 BFGS: 48 10:13:12 -341.271654 5.436670 BFGS: 49 10:13:12 -341.335085 5.085837 BFGS: 50 10:13:12 -341.390704 4.820794 BFGS: 51 10:13:12 -341.446522 4.504313 BFGS: 52 10:13:12 -341.493331 4.287716 BFGS: 53 10:13:12 -341.550200 4.042525 BFGS: 54 10:13:13 -341.601242 3.853840 BFGS: 55 10:13:13 -341.665997 3.658923 BFGS: 56 10:13:13 -341.724284 3.497623 BFGS: 57 10:13:14 -341.768144 3.343829 BFGS: 58 10:13:14 -341.810813 3.212507 BFGS: 59 10:13:14 -341.852655 3.106406 BFGS: 60 10:13:15 -341.895317 3.000854 BFGS: 61 10:13:15 -341.938594 2.927139 BFGS: 62 10:13:15 -341.980405 2.808809 BFGS: 63 10:13:16 -342.025748 2.786639 BFGS: 64 10:13:16 -342.066375 2.628149 BFGS: 65 10:13:16 -342.107829 2.628108 BFGS: 66 10:13:16 -342.149173 2.434492 BFGS: 67 10:13:16 -342.184016 2.405063 BFGS: 68 10:13:17 -342.231736 2.097787 BFGS: 69 10:13:17 -342.277087 2.060842 BFGS: 70 10:13:18 -342.339007 1.658631 BFGS: 71 10:13:18 -342.402982 1.499531 BFGS: 72 10:13:19 -342.486187 1.355899 BFGS: 73 10:13:19 -342.581632 1.303609 BFGS: 74 10:13:20 -342.672158 1.189173 BFGS: 75 10:13:20 -342.783017 1.051645 BFGS: 76 10:13:21 -342.907191 0.877070 BFGS: 77 10:13:21 -343.049402 0.824074 BFGS: 78 10:13:22 -343.181398 0.701919 BFGS: 79 10:13:23 -343.286998 0.476783 BFGS: 80 10:13:23 -343.380656 2.202129 BFGS: 81 10:13:24 -343.413073 2.354387 BFGS: 82 10:13:24 -343.451387 2.144334 BFGS: 83 10:13:24 -343.497805 2.166961 BFGS: 84 10:13:25 -343.540062 1.999690 BFGS: 85 10:13:25 -343.581194 1.842641 BFGS: 86 10:13:25 -343.622329 1.661515 BFGS: 87 10:13:26 -343.663892 1.487391 BFGS: 88 10:13:26 -343.705476 1.322488 BFGS: 89 10:13:26 -343.746784 1.168227 BFGS: 90 10:13:27 -343.787426 1.025897 BFGS: 91 10:13:27 -343.831695 0.894749 BFGS: 92 10:13:28 -343.870134 0.778607 BFGS: 93 10:13:28 -343.907498 0.666113 BFGS: 94 10:13:29 -343.943549 0.596743 BFGS: 95 10:13:30 -343.985378 0.585410 BFGS: 96 10:13:30 -344.019988 0.572061 BFGS: 97 10:13:31 -344.052267 0.558123 BFGS: 98 10:13:31 -344.083355 0.542379 BFGS: 99 10:13:32 -344.113355 0.526008 BFGS: 100 10:13:33 -344.142276 0.508866 BFGS: 101 10:13:33 -344.168311 0.493862 BFGS: 102 10:13:34 -344.195413 0.484188 BFGS: 103 10:13:34 -344.221725 0.486968 BFGS: 104 10:13:35 -344.247300 0.486972 BFGS: 105 10:13:35 -344.272223 0.483854 BFGS: 106 10:13:36 -344.296535 0.479375 BFGS: 107 10:13:36 -344.325145 0.472969 BFGS: 108 10:13:37 -344.348361 0.468627 BFGS: 109 10:13:37 -344.371234 0.460035 BFGS: 110 10:13:38 -344.393639 0.451080 BFGS: 111 10:13:39 -344.415686 0.463251 BFGS: 112 10:13:39 -344.437365 0.498162 BFGS: 113 10:13:40 -344.455794 0.531612 BFGS: 114 10:13:40 -344.476794 0.564687 BFGS: 115 10:13:41 -344.508251 0.594380 BFGS: 116 10:13:41 -344.528698 0.618774 BFGS: 117 10:13:42 -344.549015 0.648548 BFGS: 118 10:13:42 -344.592540 0.672425 BFGS: 119 10:13:43 -344.612405 0.700040 BFGS: 120 10:13:44 -344.631886 0.718735 BFGS: 121 10:13:44 -344.655236 0.741310 BFGS: 122 10:13:45 -344.674216 0.762444 BFGS: 123 10:13:45 -344.693122 0.783393 BFGS: 124 10:13:46 -344.711738 0.798716 BFGS: 125 10:13:46 -344.729916 0.811060 BFGS: 126 10:13:47 -344.748104 0.833907 BFGS: 127 10:13:47 -344.768422 0.840583 BFGS: 128 10:13:48 -344.805533 0.861863 BFGS: 129 10:13:48 -344.822096 0.858515 BFGS: 130 10:13:49 -344.838866 0.882263 BFGS: 131 10:13:50 -344.856285 0.876452 BFGS: 132 10:13:50 -344.872242 0.889854 BFGS: 133 10:13:51 -344.906704 0.881147 BFGS: 134 10:13:51 -344.921467 0.876093 BFGS: 135 10:13:52 -344.954426 0.881449 BFGS: 136 10:13:53 -344.968406 0.862454 BFGS: 137 10:13:53 -344.982964 0.865217 BFGS: 138 10:13:54 -345.004575 0.850653 BFGS: 139 10:13:55 -345.018510 0.831120 BFGS: 140 10:13:55 -345.032194 0.816458 BFGS: 141 10:13:56 -345.051597 0.782312 BFGS: 142 10:13:56 -345.067783 0.761459 BFGS: 143 10:13:57 -345.081385 0.722809 BFGS: 144 10:13:57 -345.094873 0.693499 BFGS: 145 10:13:58 -345.112301 0.651934 BFGS: 146 10:13:59 -345.125781 0.614979 BFGS: 147 10:13:59 -345.139253 0.564672 BFGS: 148 10:13:59 -345.152588 0.519798 BFGS: 149 10:13:59 -345.165857 0.461052 BFGS: 150 10:14:00 -345.179119 0.413814 BFGS: 151 10:14:00 -345.191978 0.348208 BFGS: 152 10:14:00 -345.204932 0.304696 BFGS: 153 10:14:01 -345.217221 0.233752 BFGS: 154 10:14:02 -345.230033 0.220150 BFGS: 155 10:14:02 -345.244506 0.222414 BFGS: 156 10:14:03 -345.257510 0.222506 BFGS: 157 10:14:04 -345.269864 0.226034 BFGS: 158 10:14:05 -345.290405 0.226344 BFGS: 159 10:14:05 -345.283877 0.309501 BFGS: 160 10:14:06 -345.321411 0.436424 BFGS: 161 10:14:07 -345.341096 0.519453 BFGS: 162 10:14:07 -345.377412 0.639988 BFGS: 163 10:14:08 -345.399435 0.719075 BFGS: 164 10:14:09 -345.419909 0.792193 BFGS: 165 10:14:09 -345.421529 0.839344 BFGS: 166 10:14:10 -345.443126 0.851974 BFGS: 167 10:14:11 -345.459700 0.859050 BFGS: 168 10:14:12 -345.474188 0.931450 BFGS: 169 10:14:13 -345.486780 0.988212 BFGS: 170 10:14:13 -345.508631 1.032938 BFGS: 171 10:14:14 -345.518427 1.063837 BFGS: 172 10:14:15 -345.527574 1.091799 BFGS: 173 10:14:17 -345.536131 1.110785 BFGS: 174 10:14:18 -345.544331 1.125117 BFGS: 175 10:14:19 -345.552298 1.134990 BFGS: 176 10:14:19 -345.559997 1.141606 BFGS: 177 10:14:20 -345.567830 1.145524 BFGS: 178 10:14:20 -345.578384 1.147053 BFGS: 179 10:14:21 -345.583862 1.150118 BFGS: 180 10:14:22 -345.591868 1.148899 BFGS: 181 10:14:23 -345.600076 1.147858 BFGS: 182 10:14:23 -345.608468 1.145339 BFGS: 183 10:14:24 -345.619480 1.142595 BFGS: 184 10:14:25 -345.628289 1.140359 BFGS: 185 10:14:25 -345.643207 1.136313 BFGS: 186 10:14:26 -345.652216 1.132406 BFGS: 187 10:14:27 -345.654959 1.129964 BFGS: 188 10:14:29 -345.664326 1.126863 BFGS: 189 10:14:30 -345.673999 1.123941 BFGS: 190 10:14:31 -345.693125 1.120836 BFGS: 191 10:14:32 -345.703177 1.117552 BFGS: 192 10:14:33 -345.713405 1.112661 BFGS: 193 10:14:34 -345.723840 1.106760 BFGS: 194 10:14:34 -345.734481 1.101978 BFGS: 195 10:14:35 -345.745305 1.097690 BFGS: 196 10:14:35 -345.756309 1.093795 BFGS: 197 10:14:36 -345.767476 1.090020 BFGS: 198 10:14:37 -345.778798 1.086451 BFGS: 199 10:14:38 -345.791080 1.082723 BFGS: 200 10:14:39 -345.804212 1.081227 BFGS: 201 10:14:39 -345.826417 1.078412 BFGS: 202 10:14:40 -345.838264 1.076536 BFGS: 203 10:14:41 -345.850230 1.073030 BFGS: 204 10:14:42 -345.879479 1.071480 BFGS: 205 10:14:43 -345.891545 1.071855 BFGS: 206 10:14:43 -345.903615 1.068654 BFGS: 207 10:14:45 -345.915845 1.066631 BFGS: 208 10:14:46 -345.928120 1.063426 BFGS: 209 10:14:46 -345.942859 1.060470 BFGS: 210 10:14:47 -345.955222 1.059945 BFGS: 211 10:14:48 -345.967599 1.057077 BFGS: 212 10:14:49 -345.980037 1.054987 BFGS: 213 10:14:50 -345.992472 1.052143 BFGS: 214 10:14:51 -346.004909 1.049310 BFGS: 215 10:14:51 -346.017323 1.046126 BFGS: 216 10:14:52 -346.029706 1.042758 BFGS: 217 10:14:52 -346.042040 1.039097 BFGS: 218 10:14:53 -346.079990 1.033610 BFGS: 219 10:14:54 -346.084799 1.021554 BFGS: 220 10:14:55 -346.096593 1.023196 BFGS: 221 10:14:55 -346.108277 1.017499 BFGS: 222 10:14:57 -346.130397 1.013187 BFGS: 223 10:14:57 -346.141421 1.005116 BFGS: 224 10:15:00 -346.152547 0.999426 BFGS: 225 10:15:01 -346.163672 0.993349 BFGS: 226 10:15:01 -346.174759 0.987001 BFGS: 227 10:15:02 -346.192700 0.980279 BFGS: 228 10:15:03 -346.210322 1.196207 BFGS: 229 10:15:04 -346.272314 1.231403 BFGS: 230 10:15:05 -346.291522 1.228921 BFGS: 231 10:15:06 -346.308883 1.230706 BFGS: 232 10:15:07 -346.324551 1.219473 BFGS: 233 10:15:08 -346.338809 1.198644 BFGS: 234 10:15:09 -346.351894 1.169060 BFGS: 235 10:15:10 -346.354282 1.132795 BFGS: 236 10:15:12 -346.365974 1.092478 BFGS: 237 10:15:13 -346.376897 1.044962 BFGS: 238 10:15:14 -346.387230 0.994023 BFGS: 239 10:15:15 -346.397131 0.940714 BFGS: 240 10:15:15 -346.406712 0.886228 BFGS: 241 10:15:16 -346.419745 0.831434 BFGS: 242 10:15:17 -346.428972 0.778859 BFGS: 243 10:15:17 -346.438178 0.725764 BFGS: 244 10:15:19 -346.440334 0.741246 BFGS: 245 10:15:19 -346.451707 0.678401 BFGS: 246 10:15:19 -346.463211 0.620182 BFGS: 247 10:15:20 -346.474832 0.571804 BFGS: 248 10:15:21 -346.500843 0.516184 BFGS: 249 10:15:22 -346.509639 0.463714 BFGS: 250 10:15:22 -346.521632 0.416505 BFGS: 251 10:15:23 -346.533887 0.446231 BFGS: 252 10:15:24 -346.546390 0.488056 BFGS: 253 10:15:25 -346.559131 0.526520 BFGS: 254 10:15:25 -346.572087 0.561990 BFGS: 255 10:15:26 -346.587729 0.593915 BFGS: 256 10:15:26 -346.624263 0.622361 BFGS: 257 10:15:26 -346.636570 0.644108 BFGS: 258 10:15:27 -346.647872 0.667641 BFGS: 259 10:15:28 -346.672178 0.683639 BFGS: 260 10:15:29 -346.683311 0.697054 BFGS: 261 10:15:31 -346.694602 0.709026 BFGS: 262 10:15:33 -346.706015 0.717430 BFGS: 263 10:15:33 -346.728124 0.724530 BFGS: 264 10:15:34 -346.736918 0.726639 BFGS: 265 10:15:35 -346.756807 0.586326 BFGS: 266 10:15:36 -346.776759 0.531808 BFGS: 267 10:15:37 -346.802406 0.465744 BFGS: 268 10:15:38 -346.825792 0.465212 BFGS: 269 10:15:38 -346.846705 0.533830 BFGS: 270 10:15:39 -346.857328 0.645010 BFGS: 271 10:15:40 -346.895578 0.805888 BFGS: 272 10:15:40 -346.908859 0.881099 BFGS: 273 10:15:41 -346.913948 0.754793 BFGS: 274 10:15:42 -346.935224 0.795102 BFGS: 275 10:15:43 -346.958437 0.481208 BFGS: 276 10:15:44 -346.955115 0.527033 BFGS: 277 10:15:45 -346.974035 0.548812 BFGS: 278 10:15:46 -346.980296 0.556855 BFGS: 279 10:15:47 -346.985927 0.538768 BFGS: 280 10:15:48 -346.991297 0.515118 BFGS: 281 10:15:49 -346.996525 0.488041 BFGS: 282 10:15:50 -347.001682 0.459920 BFGS: 283 10:15:50 -347.006805 0.431858 BFGS: 284 10:15:51 -347.012374 0.407399 BFGS: 285 10:15:52 -347.019097 0.390602 BFGS: 286 10:15:53 -347.024286 0.386158 BFGS: 287 10:15:53 -347.029501 0.389457 BFGS: 288 10:15:54 -347.034770 0.390079 BFGS: 289 10:15:56 -347.033709 0.389913 BFGS: 290 10:15:57 -347.039352 0.356013 BFGS: 291 10:15:59 -347.036479 0.430019 BFGS: 292 10:16:00 -347.042827 0.397665 BFGS: 293 10:16:01 -347.049171 0.363695 BFGS: 294 10:16:01 -347.055612 0.339420 BFGS: 295 10:16:02 -347.062142 0.320028 BFGS: 296 10:16:03 -347.066466 0.304500 BFGS: 297 10:16:03 -347.075477 0.304842 BFGS: 298 10:16:04 -347.079948 0.298167 BFGS: 299 10:16:05 -347.086820 0.301200 BFGS: 300 10:16:05 -347.093747 0.299988 BFGS: 301 10:16:05 -347.092419 0.298062 BFGS: 302 10:16:07 -347.076964 0.300871 BFGS: 303 10:16:08 -347.084183 0.290777 BFGS: 304 10:16:08 -347.100332 0.299425 BFGS: 305 10:16:09 -347.107574 0.310402 BFGS: 306 10:16:10 -347.122098 0.322974 BFGS: 307 10:16:10 -347.132415 0.338215 BFGS: 308 10:16:11 -347.139736 0.354142 BFGS: 309 10:16:11 -347.147099 0.372153 BFGS: 310 10:16:12 -347.161264 0.391805 BFGS: 311 10:16:12 -347.168681 0.412033 BFGS: 312 10:16:13 -347.176268 0.433626 BFGS: 313 10:16:13 -347.183791 0.456164 BFGS: 314 10:16:14 -347.191342 0.480117 BFGS: 315 10:16:16 -347.198916 0.505141 BFGS: 316 10:16:17 -347.206505 0.531228 BFGS: 317 10:16:17 -347.214101 0.558364 BFGS: 318 10:16:18 -347.221695 0.586603 BFGS: 319 10:16:20 -347.229283 0.616132 BFGS: 320 10:16:21 -347.227032 0.818931 BFGS: 321 10:16:21 -347.233652 0.854024 BFGS: 322 10:16:22 -347.239809 0.884631 BFGS: 323 10:16:23 -347.245695 0.913640 BFGS: 324 10:16:24 -347.251383 0.939704 BFGS: 325 10:16:24 -347.259848 0.964188 BFGS: 326 10:16:25 -347.267329 0.985234 BFGS: 327 10:16:26 -347.272473 1.013077 BFGS: 328 10:16:27 -347.277510 1.034939 BFGS: 329 10:16:29 -347.282426 1.056653 BFGS: 330 10:16:30 -347.287219 1.082886 BFGS: 331 10:16:30 -347.291895 1.103358 BFGS: 332 10:16:31 -347.296448 1.122874 BFGS: 333 10:16:32 -347.300880 1.141814 BFGS: 334 10:16:32 -347.305192 1.160140 BFGS: 335 10:16:33 -347.309389 1.177743 BFGS: 336 10:16:34 -347.313478 1.194533 BFGS: 337 10:16:34 -347.317467 1.210466 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-347.937727 0.160056 BFGS: 7875 11:27:47 -347.938538 0.151522 BFGS: 7876 11:27:47 -347.909575 0.190364 BFGS: 7877 11:27:47 -347.929415 0.053944 BFGS: 7878 11:27:48 -347.920526 0.059559 BFGS: 7879 11:27:48 -347.920590 0.057862 BFGS: 7880 11:27:48 -347.937751 0.159774 BFGS: 7881 11:27:48 -347.929238 0.059822 BFGS: 7882 11:27:48 -347.920347 0.063565 BFGS: 7883 11:27:49 -347.929399 0.054564 BFGS: 7884 11:27:49 -347.920547 0.059144 BFGS: 7885 11:27:49 -347.920613 0.057305 BFGS: 7886 11:27:49 -347.937692 0.160319 BFGS: 7887 11:27:49 -347.938522 0.152118 BFGS: 7888 11:27:49 -347.909598 0.190148 BFGS: 7889 11:27:50 -347.929410 0.054091 BFGS: 7890 11:27:50 -347.920535 0.059388 BFGS: 7891 11:27:50 -347.920598 0.057673 BFGS: 7892 11:27:50 -347.937730 0.159994 BFGS: 7893 11:27:50 -347.929233 0.060005 BFGS: 7894 11:27:50 -347.920350 0.063529 BFGS: 7895 11:27:50 -347.929396 0.054643 BFGS: 7896 11:27:51 -347.920550 0.059087 BFGS: 7897 11:27:51 -347.920616 0.057223 BFGS: 7898 11:27:51 -347.937681 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8361 11:30:07 -347.929417 0.053863 BFGS: 8362 11:30:07 -347.920531 0.059624 BFGS: 8363 11:30:08 -347.920593 0.057946 BFGS: 8364 11:30:08 -347.937764 0.159626 BFGS: 8365 11:30:08 -347.929239 0.059649 BFGS: 8366 11:30:09 -347.920340 0.063987 BFGS: 8367 11:30:09 -347.929404 0.054327 BFGS: 8368 11:30:09 -347.920543 0.059450 BFGS: 8369 11:30:10 -347.920610 0.057585 BFGS: 8370 11:30:10 -347.937717 0.160084 BFGS: 8371 11:30:10 -347.938525 0.152075 BFGS: 8372 11:30:11 -347.909606 0.190359 BFGS: 8373 11:30:11 -347.929413 0.053928 BFGS: 8374 11:30:11 -347.920536 0.059545 BFGS: 8375 11:30:12 -347.920599 0.057843 BFGS: 8376 11:30:12 -347.937746 0.159840 BFGS: 8377 11:30:12 -347.938540 0.151669 BFGS: 8378 11:30:13 -347.909587 0.190392 BFGS: 8379 11:30:13 -347.929417 0.053844 BFGS: 8380 11:30:13 -347.920529 0.059633 BFGS: 8381 11:30:14 -347.920591 0.057958 BFGS: 8382 11:30:14 -347.937763 0.159623 BFGS: 8383 11:30:14 -347.929240 0.059636 BFGS: 8384 11:30:15 -347.920342 0.063877 BFGS: 8385 11:30:15 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8434 11:30:33 -347.909036 0.198363 BFGS: 8435 11:30:33 -347.920572 0.058678 BFGS: 8436 11:30:33 -347.929252 0.059314 BFGS: 8437 11:30:33 -347.929355 0.055983 BFGS: 8438 11:30:34 -347.909028 0.198589 BFGS: 8439 11:30:34 -347.920570 0.058800 BFGS: 8440 11:30:35 -347.929254 0.059233 BFGS: 8441 11:30:35 -347.929357 0.055890 BFGS: 8442 11:30:35 -347.909022 0.198758 BFGS: 8443 11:30:36 -347.920569 0.058897 BFGS: 8444 11:30:36 -347.929255 0.059162 BFGS: 8445 11:30:36 -347.929358 0.055813 BFGS: 8446 11:30:37 -347.909019 0.198887 BFGS: 8447 11:30:37 -347.920568 0.058976 BFGS: 8448 11:30:37 -347.929256 0.059099 BFGS: 8449 11:30:37 -347.929359 0.055746 BFGS: 8450 11:30:37 -347.909016 0.198987 BFGS: 8451 11:30:38 -347.920568 0.059044 BFGS: 8452 11:30:38 -347.929257 0.059040 BFGS: 8453 11:30:38 -347.929360 0.055687 BFGS: 8454 11:30:38 -347.909015 0.199068 BFGS: 8455 11:30:38 -347.920567 0.059104 BFGS: 8456 11:30:38 -347.929258 0.058984 BFGS: 8457 11:30:39 -347.929361 0.055632 BFGS: 8458 11:30:39 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8507 11:30:55 -347.929356 0.055751 BFGS: 8508 11:30:55 -347.920544 0.059678 BFGS: 8509 11:30:55 -347.929413 0.053756 BFGS: 8510 11:30:56 -347.920608 0.058093 BFGS: 8511 11:30:56 -347.920633 0.057380 BFGS: 8512 11:30:56 -347.937664 0.160728 BFGS: 8513 11:30:56 -347.938495 0.152548 BFGS: 8514 11:30:56 -347.909628 0.190831 BFGS: 8515 11:30:56 -347.929407 0.053898 BFGS: 8516 11:30:56 -347.920552 0.059613 BFGS: 8517 11:30:57 -347.920615 0.057809 BFGS: 8518 11:30:57 -347.937715 0.160242 BFGS: 8519 11:30:57 -347.938518 0.152218 BFGS: 8520 11:30:57 -347.909607 0.191034 BFGS: 8521 11:30:57 -347.929414 0.053735 BFGS: 8522 11:30:58 -347.920541 0.059769 BFGS: 8523 11:30:58 -347.920604 0.058015 BFGS: 8524 11:30:58 -347.937745 0.159877 BFGS: 8525 11:30:58 -347.938533 0.151962 BFGS: 8526 11:30:58 -347.909595 0.190925 BFGS: 8527 11:30:58 -347.929418 0.053665 BFGS: 8528 11:30:58 -347.920534 0.059825 BFGS: 8529 11:30:58 -347.920597 0.058114 BFGS: 8530 11:30:59 -347.937764 0.159643 BFGS: 8531 11:30:59 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0.151802 BFGS: 8556 11:31:06 -347.909597 0.190618 BFGS: 8557 11:31:06 -347.929415 0.053902 BFGS: 8558 11:31:06 -347.920533 0.059588 BFGS: 8559 11:31:07 -347.920596 0.057880 BFGS: 8560 11:31:07 -347.937767 0.159735 BFGS: 8561 11:31:07 -347.929236 0.059791 BFGS: 8562 11:31:08 -347.920331 0.064279 BFGS: 8563 11:31:08 -347.929405 0.054279 BFGS: 8564 11:31:08 -347.920539 0.059600 BFGS: 8565 11:31:09 -347.920607 0.057675 BFGS: 8566 11:31:09 -347.937731 0.160087 BFGS: 8567 11:31:09 -347.938528 0.152010 BFGS: 8568 11:31:10 -347.909603 0.190585 BFGS: 8569 11:31:10 -347.929413 0.053915 BFGS: 8570 11:31:10 -347.920536 0.059565 BFGS: 8571 11:31:10 -347.920599 0.057840 BFGS: 8572 11:31:11 -347.937754 0.159887 BFGS: 8573 11:31:11 -347.938539 0.151615 BFGS: 8574 11:31:11 -347.909592 0.190515 BFGS: 8575 11:31:11 -347.929416 0.053883 BFGS: 8576 11:31:12 -347.920531 0.059595 BFGS: 8577 11:31:12 -347.920594 0.057897 BFGS: 8578 11:31:13 -347.937768 0.159697 BFGS: 8579 11:31:13 -347.929237 0.059756 BFGS: 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-347.909602 0.190331 BFGS: 8605 11:31:22 -347.929412 0.053998 BFGS: 8606 11:31:23 -347.920535 0.059462 BFGS: 8607 11:31:23 -347.920598 0.057747 BFGS: 8608 11:31:23 -347.937749 0.159893 BFGS: 8609 11:31:24 -347.929233 0.059919 BFGS: 8610 11:31:24 -347.920336 0.064018 BFGS: 8611 11:31:24 -347.929401 0.054425 BFGS: 8612 11:31:25 -347.920542 0.059403 BFGS: 8613 11:31:25 -347.920611 0.057488 BFGS: 8614 11:31:25 -347.937712 0.160243 BFGS: 8615 11:31:26 -347.938523 0.152102 BFGS: 8616 11:31:26 -347.909601 0.190415 BFGS: 8617 11:31:26 -347.929411 0.054008 BFGS: 8618 11:31:27 -347.920537 0.059463 BFGS: 8619 11:31:27 -347.920600 0.057731 BFGS: 8620 11:31:27 -347.937742 0.159972 BFGS: 8621 11:31:27 -347.938538 0.151594 BFGS: 8622 11:31:28 -347.909584 0.190404 BFGS: 8623 11:31:28 -347.929415 0.053940 BFGS: 8624 11:31:28 -347.920529 0.059537 BFGS: 8625 11:31:28 -347.920592 0.057836 BFGS: 8626 11:31:28 -347.937760 0.159737 BFGS: 8627 11:31:28 -347.929237 0.059831 BFGS: 8628 11:31:29 -347.920337 0.063892 BFGS: 8629 11:31:29 -347.929402 0.054445 BFGS: 8630 11:31:29 -347.920542 0.059338 BFGS: 8631 11:31:29 -347.920609 0.057457 BFGS: 8632 11:31:29 -347.937713 0.160183 BFGS: 8633 11:31:29 -347.938525 0.152046 BFGS: 8634 11:31:29 -347.909599 0.190281 BFGS: 8635 11:31:29 -347.929411 0.054036 BFGS: 8636 11:31:29 -347.920535 0.059427 BFGS: 8637 11:31:30 -347.920598 0.057707 BFGS: 8638 11:31:30 -347.937743 0.159926 BFGS: 8639 11:31:30 -347.929233 0.059975 BFGS: 8640 11:31:30 -347.920339 0.063884 BFGS: 8641 11:31:30 -347.929400 0.054497 BFGS: 8642 11:31:30 -347.920544 0.059307 BFGS: 8643 11:31:30 -347.920612 0.057403 BFGS: 8644 11:31:30 -347.937703 0.160299 BFGS: 8645 11:31:31 -347.938522 0.152135 BFGS: 8646 11:31:31 -347.909600 0.190346 BFGS: 8647 11:31:31 -347.929410 0.054051 BFGS: 8648 11:31:31 -347.920536 0.059422 BFGS: 8649 11:31:31 -347.920600 0.057688 BFGS: 8650 11:31:31 -347.937736 0.159999 BFGS: 8651 11:31:31 -347.938538 0.151561 BFGS: 8652 11:31:31 -347.909580 0.190366 BFGS: 8653 11:31:32 -347.929415 0.053962 BFGS: 8654 11:31:32 -347.920528 0.059521 BFGS: 8655 11:31:32 -347.920591 0.057819 BFGS: 8656 11:31:32 -347.937757 0.159744 BFGS: 8657 11:31:32 -347.929237 0.059860 BFGS: 8658 11:31:32 -347.920340 0.063762 BFGS: 8659 11:31:32 -347.929401 0.054506 BFGS: 8660 11:31:33 -347.920543 0.059250 BFGS: 8661 11:31:33 -347.920610 0.057383 BFGS: 8662 11:31:33 -347.937706 0.160222 BFGS: 8663 11:31:33 -347.938524 0.152069 BFGS: 8664 11:31:34 -347.909598 0.190205 BFGS: 8665 11:31:34 -347.929410 0.054074 BFGS: 8666 11:31:34 -347.920535 0.059390 BFGS: 8667 11:31:35 -347.920598 0.057670 BFGS: 8668 11:31:35 -347.937738 0.159941 BFGS: 8669 11:31:35 -347.929233 0.060014 BFGS: 8670 11:31:35 -347.920343 0.063745 BFGS: 8671 11:31:35 -347.929399 0.054566 BFGS: 8672 11:31:35 -347.920546 0.059210 BFGS: 8673 11:31:35 -347.920613 0.057320 BFGS: 8674 11:31:36 -347.937695 0.160338 BFGS: 8675 11:31:36 -347.938520 0.152161 BFGS: 8676 11:31:36 -347.909599 0.190256 BFGS: 8677 11:31:36 -347.929409 0.054093 BFGS: 8678 11:31:37 -347.920536 0.059379 BFGS: 8679 11:31:37 -347.920600 0.057646 BFGS: 8680 11:31:37 -347.937732 0.160012 BFGS: 8681 11:31:38 -347.938538 0.151498 BFGS: 8682 11:31:38 -347.909576 0.190305 BFGS: 8683 11:31:38 -347.929415 0.053984 BFGS: 8684 11:31:39 -347.920527 0.059502 BFGS: 8685 11:31:39 -347.920590 0.057802 BFGS: 8686 11:31:39 -347.937754 0.159741 BFGS: 8687 11:31:40 -347.929238 0.059878 BFGS: 8688 11:31:40 -347.920344 0.063631 BFGS: 8689 11:31:40 -347.929400 0.054564 BFGS: 8690 11:31:41 -347.920545 0.059162 BFGS: 8691 11:31:41 -347.920612 0.057311 BFGS: 8692 11:31:41 -347.937699 0.160251 BFGS: 8693 11:31:42 -347.938523 0.152088 BFGS: 8694 11:31:42 -347.909598 0.190114 BFGS: 8695 11:31:42 -347.929410 0.054111 BFGS: 8696 11:31:43 -347.920535 0.059351 BFGS: 8697 11:31:43 -347.920598 0.057634 BFGS: 8698 11:31:44 -347.937734 0.159946 BFGS: 8699 11:31:44 -347.929233 0.060042 BFGS: 8700 11:31:44 -347.920346 0.063605 BFGS: 8701 11:31:45 -347.929397 0.054632 BFGS: 8702 11:31:45 -347.920548 0.059115 BFGS: 8703 11:31:46 -347.920615 0.057241 BFGS: 8704 11:31:46 -347.937688 0.160369 BFGS: 8705 11:31:46 -347.938519 0.152185 BFGS: 8706 11:31:46 -347.909600 0.190154 BFGS: 8707 11:31:47 -347.929409 0.054134 BFGS: 8708 11:31:47 -347.920536 0.059335 BFGS: 8709 11:31:47 -347.920599 0.057606 BFGS: 8710 11:31:48 -347.937727 0.160018 BFGS: 8711 11:31:48 -347.938538 0.151374 BFGS: 8712 11:31:48 -347.909573 0.190228 BFGS: 8713 11:31:48 -347.929415 0.054008 BFGS: 8714 11:31:49 -347.920526 0.059482 BFGS: 8715 11:31:49 -347.920589 0.057786 BFGS: 8716 11:31:50 -347.937751 0.159732 BFGS: 8717 11:31:50 -347.929238 0.059887 BFGS: 8718 11:31:50 -347.920347 0.063499 BFGS: 8719 11:31:51 -347.929398 0.054619 BFGS: 8720 11:31:51 -347.920546 0.059075 BFGS: 8721 11:31:51 -347.920613 0.057242 BFGS: 8722 11:31:52 -347.937692 0.160273 BFGS: 8723 11:31:52 -347.938522 0.152105 BFGS: 8724 11:31:52 -347.909598 0.190015 BFGS: 8725 11:31:53 -347.929410 0.054146 BFGS: 8726 11:31:53 -347.920534 0.059313 BFGS: 8727 11:31:53 -347.920598 0.057600 BFGS: 8728 11:31:54 -347.937730 0.159946 BFGS: 8729 11:31:54 -347.929233 0.060061 BFGS: 8730 11:31:54 -347.920349 0.063465 BFGS: 8731 11:31:54 -347.929396 0.054694 BFGS: 8732 11:31:54 -347.920550 0.059021 BFGS: 8733 11:31:55 -347.920616 0.057164 BFGS: 8734 11:31:55 -347.937681 0.160394 BFGS: 8735 11:31:55 -347.938517 0.152206 BFGS: 8736 11:31:55 -347.909600 0.190044 BFGS: 8737 11:31:55 -347.929408 0.054173 BFGS: 8738 11:31:55 -347.920536 0.059292 BFGS: 8739 11:31:55 -347.920599 0.057567 BFGS: 8740 11:31:56 -347.937723 0.160019 BFGS: 8741 11:31:56 -347.929231 0.060114 BFGS: 8742 11:31:56 -347.920351 0.063468 BFGS: 8743 11:31:56 -347.929395 0.054710 BFGS: 8744 11:31:57 -347.920551 0.059013 BFGS: 8745 11:31:57 -347.920617 0.057148 BFGS: 8746 11:31:57 -347.937676 0.160444 BFGS: 8747 11:31:57 -347.938516 0.152240 BFGS: 8748 11:31:58 -347.909600 0.190094 BFGS: 8749 11:31:58 -347.929408 0.054171 BFGS: 8750 11:31:58 -347.920536 0.059302 BFGS: 8751 11:31:58 -347.920600 0.057571 BFGS: 8752 11:31:59 -347.937720 0.160048 BFGS: 8753 11:31:59 -347.938537 0.151485 BFGS: 8754 11:31:59 -347.909569 0.190216 BFGS: 8755 11:32:00 -347.929415 0.054012 BFGS: 8756 11:32:00 -347.920525 0.059481 BFGS: 8757 11:32:00 -347.920589 0.057785 BFGS: 8758 11:32:01 -347.937747 0.159733 BFGS: 8759 11:32:02 -347.929239 0.059892 BFGS: 8760 11:32:02 -347.920351 0.063373 BFGS: 8761 11:32:02 -347.929397 0.054669 BFGS: 8762 11:32:03 -347.920548 0.058993 BFGS: 8763 11:32:03 -347.920614 0.057177 BFGS: 8764 11:32:03 -347.937684 0.160309 BFGS: 8765 11:32:04 -347.938520 0.152138 BFGS: 8766 11:32:04 -347.909597 0.189946 BFGS: 8767 11:32:04 -347.929409 0.054172 BFGS: 8768 11:32:05 -347.920534 0.059289 BFGS: 8769 11:32:05 -347.920597 0.057579 BFGS: 8770 11:32:06 -347.937725 0.159952 BFGS: 8771 11:32:06 -347.929233 0.060076 BFGS: 8772 11:32:06 -347.920354 0.063327 BFGS: 8773 11:32:06 -347.929394 0.054753 BFGS: 8774 11:32:07 -347.920552 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-347.929353 0.056124 BFGS: 8824 11:32:22 -347.909019 0.198552 BFGS: 8825 11:32:22 -347.920571 0.058702 BFGS: 8826 11:32:22 -347.929251 0.059484 BFGS: 8827 11:32:22 -347.929354 0.056048 BFGS: 8828 11:32:22 -347.909016 0.198663 BFGS: 8829 11:32:23 -347.920570 0.058777 BFGS: 8830 11:32:23 -347.929252 0.059415 BFGS: 8831 11:32:23 -347.929355 0.055981 BFGS: 8832 11:32:23 -347.909014 0.198749 BFGS: 8833 11:32:24 -347.920570 0.058842 BFGS: 8834 11:32:24 -347.929253 0.059350 BFGS: 8835 11:32:24 -347.929356 0.055921 BFGS: 8836 11:32:25 -347.909013 0.198819 BFGS: 8837 11:32:25 -347.920569 0.058901 BFGS: 8838 11:32:25 -347.929254 0.059289 BFGS: 8839 11:32:26 -347.929357 0.055865 BFGS: 8840 11:32:26 -347.909013 0.198876 BFGS: 8841 11:32:27 -347.920569 0.058954 BFGS: 8842 11:32:27 -347.929255 0.059229 BFGS: 8843 11:32:28 -347.929358 0.055812 BFGS: 8844 11:32:28 -347.909012 0.198924 BFGS: 8845 11:32:28 -347.920569 0.059003 BFGS: 8846 11:32:29 -347.929255 0.059172 BFGS: 8847 11:32:29 -347.929358 0.055761 BFGS: 8848 11:32:29 -347.909012 0.198965 BFGS: 8849 11:32:30 -347.920569 0.059050 BFGS: 8850 11:32:30 -347.929256 0.059116 BFGS: 8851 11:32:30 -347.929359 0.055712 BFGS: 8852 11:32:30 -347.909012 0.199002 BFGS: 8853 11:32:31 -347.920569 0.059095 BFGS: 8854 11:32:31 -347.929257 0.059061 BFGS: 8855 11:32:31 -347.929360 0.055665 BFGS: 8856 11:32:32 -347.909012 0.199035 BFGS: 8857 11:32:32 -347.920568 0.059138 BFGS: 8858 11:32:32 -347.929258 0.059007 BFGS: 8859 11:32:32 -347.929361 0.055618 BFGS: 8860 11:32:33 -347.909012 0.199065 BFGS: 8861 11:32:33 -347.920568 0.059180 BFGS: 8862 11:32:34 -347.929258 0.058954 BFGS: 8863 11:32:34 -347.929361 0.055573 BFGS: 8864 11:32:34 -347.909012 0.199093 BFGS: 8865 11:32:34 -347.920568 0.059221 BFGS: 8866 11:32:35 -347.929259 0.058902 BFGS: 8867 11:32:35 -347.929362 0.055529 BFGS: 8868 11:32:36 -347.909012 0.199119 BFGS: 8869 11:32:36 -347.920568 0.059260 BFGS: 8870 11:32:36 -347.929260 0.058851 BFGS: 8871 11:32:36 -347.929362 0.055485 BFGS: 8872 11:32:37 -347.909012 0.199143 BFGS: 8873 11:32:37 -347.920568 0.059299 BFGS: 8874 11:32:37 -347.929260 0.058801 BFGS: 8875 11:32:37 -347.929363 0.055442 BFGS: 8876 11:32:38 -347.909012 0.199167 BFGS: 8877 11:32:38 -347.920568 0.059337 BFGS: 8878 11:32:38 -347.938567 0.150983 BFGS: 8879 11:32:39 -347.929387 0.054462 BFGS: 8880 11:32:39 -347.920487 0.061656 BFGS: 8881 11:32:40 -347.920609 0.058249 BFGS: 8882 11:32:41 -347.937682 0.160395 BFGS: 8883 11:32:41 -347.938518 0.152171 BFGS: 8884 11:32:41 -347.909547 0.191873 BFGS: 8885 11:32:41 -347.929420 0.053291 BFGS: 8886 11:32:42 -347.920533 0.060282 BFGS: 8887 11:32:42 -347.920597 0.058451 BFGS: 8888 11:32:42 -347.937726 0.160024 BFGS: 8889 11:32:43 -347.938535 0.151891 BFGS: 8890 11:32:43 -347.909545 0.191794 BFGS: 8891 11:32:43 -347.920631 0.057248 BFGS: 8892 11:32:44 -347.938549 0.151593 BFGS: 8893 11:32:44 -347.929357 0.055808 BFGS: 8894 11:32:44 -347.920546 0.059567 BFGS: 8895 11:32:44 -347.929412 0.053845 BFGS: 8896 11:32:45 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0.060444 BFGS: 8921 11:32:53 -347.920628 0.057161 BFGS: 8922 11:32:53 -347.937662 0.160756 BFGS: 8923 11:32:53 -347.938501 0.152512 BFGS: 8924 11:32:54 -347.909613 0.190556 BFGS: 8925 11:32:54 -347.929406 0.054111 BFGS: 8926 11:32:54 -347.920547 0.059434 BFGS: 8927 11:32:54 -347.920610 0.057636 BFGS: 8928 11:32:55 -347.937716 0.160305 BFGS: 8929 11:32:55 -347.938525 0.152102 BFGS: 8930 11:32:55 -347.909594 0.190801 BFGS: 8931 11:32:56 -347.929413 0.053929 BFGS: 8932 11:32:56 -347.920536 0.059604 BFGS: 8933 11:32:56 -347.920599 0.057859 BFGS: 8934 11:32:57 -347.937747 0.159912 BFGS: 8935 11:32:57 -347.938539 0.151652 BFGS: 8936 11:32:58 -347.909583 0.190674 BFGS: 8937 11:32:58 -347.929417 0.053850 BFGS: 8938 11:32:58 -347.920529 0.059671 BFGS: 8939 11:32:58 -347.920592 0.057970 BFGS: 8940 11:32:59 -347.937766 0.159657 BFGS: 8941 11:32:59 -347.929239 0.059711 BFGS: 8942 11:33:00 -347.920338 0.064098 BFGS: 8943 11:33:00 -347.929404 0.054313 BFGS: 8944 11:33:00 -347.920542 0.059494 BFGS: 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0.057437 BFGS: 8994 11:33:13 -347.937706 0.160169 BFGS: 8995 11:33:13 -347.938524 0.152073 BFGS: 8996 11:33:13 -347.909602 0.190211 BFGS: 8997 11:33:13 -347.929411 0.054036 BFGS: 8998 11:33:13 -347.920535 0.059435 BFGS: 8999 11:33:13 -347.920598 0.057728 BFGS: 9000 11:33:14 -347.937739 0.159883 BFGS: 9001 11:33:14 -347.929234 0.059912 BFGS: 9002 11:33:14 -347.920345 0.063783 BFGS: 9003 11:33:14 -347.929399 0.054512 BFGS: 9004 11:33:14 -347.920547 0.059241 BFGS: 9005 11:33:14 -347.920614 0.057367 BFGS: 9006 11:33:14 -347.937695 0.160297 BFGS: 9007 11:33:15 -347.938520 0.152169 BFGS: 9008 11:33:15 -347.909603 0.190261 BFGS: 9009 11:33:15 -347.929410 0.054060 BFGS: 9010 11:33:15 -347.920537 0.059419 BFGS: 9011 11:33:15 -347.920600 0.057698 BFGS: 9012 11:33:15 -347.937732 0.159965 BFGS: 9013 11:33:15 -347.938538 0.151592 BFGS: 9014 11:33:16 -347.909578 0.190326 BFGS: 9015 11:33:16 -347.929416 0.053945 BFGS: 9016 11:33:16 -347.920527 0.059547 BFGS: 9017 11:33:16 -347.920590 0.057860 BFGS: 9018 11:33:16 -347.937755 0.159688 BFGS: 9019 11:33:16 -347.929239 0.059782 BFGS: 9020 11:33:16 -347.920346 0.063667 BFGS: 9021 11:33:16 -347.929400 0.054513 BFGS: 9022 11:33:17 -347.920546 0.059191 BFGS: 9023 11:33:17 -347.920612 0.057355 BFGS: 9024 11:33:17 -347.937699 0.160215 BFGS: 9025 11:33:17 -347.938523 0.152101 BFGS: 9026 11:33:17 -347.909600 0.190123 BFGS: 9027 11:33:17 -347.929411 0.054080 BFGS: 9028 11:33:17 -347.920535 0.059389 BFGS: 9029 11:33:17 -347.920598 0.057683 BFGS: 9030 11:33:18 -347.937734 0.159905 BFGS: 9031 11:33:18 -347.929233 0.059957 BFGS: 9032 11:33:18 -347.920349 0.063638 BFGS: 9033 11:33:18 -347.929397 0.054586 BFGS: 9034 11:33:18 -347.920549 0.059138 BFGS: 9035 11:33:18 -347.920616 0.057278 BFGS: 9036 11:33:19 -347.937687 0.160344 BFGS: 9037 11:33:19 -347.938518 0.152199 BFGS: 9038 11:33:19 -347.909602 0.190164 BFGS: 9039 11:33:20 -347.929409 0.054107 BFGS: 9040 11:33:20 -347.920536 0.059369 BFGS: 9041 11:33:20 -347.920600 0.057649 BFGS: 9042 11:33:21 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0.160381 BFGS: 9067 11:33:29 -347.938517 0.152225 BFGS: 9068 11:33:29 -347.909602 0.190060 BFGS: 9069 11:33:30 -347.929409 0.054152 BFGS: 9070 11:33:30 -347.920536 0.059321 BFGS: 9071 11:33:30 -347.920600 0.057604 BFGS: 9072 11:33:31 -347.937723 0.159998 BFGS: 9073 11:33:31 -347.938538 0.151489 BFGS: 9074 11:33:32 -347.909572 0.190187 BFGS: 9075 11:33:32 -347.920629 0.056545 BFGS: 9076 11:33:32 -347.929240 0.059922 BFGS: 9077 11:33:33 -347.929330 0.057174 BFGS: 9078 11:33:33 -347.909134 0.196003 BFGS: 9079 11:33:33 -347.920595 0.057508 BFGS: 9080 11:33:34 -347.929235 0.060106 BFGS: 9081 11:33:34 -347.929338 0.056854 BFGS: 9082 11:33:35 -347.909090 0.196947 BFGS: 9083 11:33:35 -347.920586 0.057919 BFGS: 9084 11:33:35 -347.929241 0.059897 BFGS: 9085 11:33:36 -347.929344 0.056581 BFGS: 9086 11:33:36 -347.909061 0.197573 BFGS: 9087 11:33:36 -347.920579 0.058212 BFGS: 9088 11:33:37 -347.929244 0.059739 BFGS: 9089 11:33:37 -347.929348 0.056382 BFGS: 9090 11:33:37 -347.909043 0.197992 BFGS: 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0.059982 BFGS: 9870 11:37:05 -347.920353 0.063375 BFGS: 9871 11:37:06 -347.929395 0.054702 BFGS: 9872 11:37:06 -347.920551 0.058954 BFGS: 9873 11:37:06 -347.920617 0.057130 BFGS: 9874 11:37:06 -347.937679 0.160301 BFGS: 9875 11:37:06 -347.938517 0.152210 BFGS: 9876 11:37:06 -347.909604 0.189836 BFGS: 9877 11:37:07 -347.929408 0.054197 BFGS: 9878 11:37:07 -347.920536 0.059244 BFGS: 9879 11:37:07 -347.920599 0.057541 BFGS: 9880 11:37:07 -347.937723 0.159916 BFGS: 9881 11:37:08 -347.929232 0.060042 BFGS: 9882 11:37:08 -347.920354 0.063377 BFGS: 9883 11:37:08 -347.929395 0.054721 BFGS: 9884 11:37:08 -347.920552 0.058944 BFGS: 9885 11:37:08 -347.920618 0.057111 BFGS: 9886 11:37:08 -347.937674 0.160358 BFGS: 9887 11:37:08 -347.938515 0.152246 BFGS: 9888 11:37:08 -347.909603 0.189891 BFGS: 9889 11:37:09 -347.929408 0.054197 BFGS: 9890 11:37:09 -347.920536 0.059252 BFGS: 9891 11:37:09 -347.920600 0.057541 BFGS: 9892 11:37:09 -347.937720 0.159952 BFGS: 9893 11:37:09 -347.938538 0.151508 BFGS: 9894 11:37:09 -347.909570 0.190034 BFGS: 9895 11:37:10 -347.920629 0.056518 BFGS: 9896 11:37:10 -347.929240 0.059955 BFGS: 9897 11:37:10 -347.929330 0.057194 BFGS: 9898 11:37:10 -347.909132 0.195803 BFGS: 9899 11:37:11 -347.920595 0.057481 BFGS: 9900 11:37:12 -347.929235 0.060135 BFGS: 9901 11:37:12 -347.929338 0.056869 BFGS: 9902 11:37:13 -347.909088 0.196728 BFGS: 9903 11:37:13 -347.920585 0.057888 BFGS: 9904 11:37:13 -347.929240 0.059927 BFGS: 9905 11:37:13 -347.929344 0.056598 BFGS: 9906 11:37:13 -347.909061 0.197343 BFGS: 9907 11:37:13 -347.920579 0.058176 BFGS: 9908 11:37:13 -347.929244 0.059771 BFGS: 9909 11:37:14 -347.929347 0.056402 BFGS: 9910 11:37:14 -347.909043 0.197757 BFGS: 9911 11:37:14 -347.920576 0.058380 BFGS: 9912 11:37:15 -347.929247 0.059651 BFGS: 9913 11:37:15 -347.929350 0.056257 BFGS: 9914 11:37:15 -347.909032 0.198046 BFGS: 9915 11:37:16 -347.920573 0.058529 BFGS: 9916 11:37:16 -347.929249 0.059554 BFGS: 9917 11:37:16 -347.929352 0.056147 BFGS: 9918 11:37:17 -347.909025 0.198252 BFGS: 9919 11:37:17 -347.920572 0.058642 BFGS: 9920 11:37:17 -347.929250 0.059474 BFGS: 9921 11:37:18 -347.929353 0.056059 BFGS: 9922 11:37:18 -347.909021 0.198405 BFGS: 9923 11:37:18 -347.920571 0.058732 BFGS: 9924 11:37:18 -347.929251 0.059403 BFGS: 9925 11:37:19 -347.929355 0.055985 BFGS: 9926 11:37:19 -347.909018 0.198522 BFGS: 9927 11:37:19 -347.920570 0.058806 BFGS: 9928 11:37:19 -347.929252 0.059338 BFGS: 9929 11:37:20 -347.929356 0.055921 BFGS: 9930 11:37:20 -347.909016 0.198613 BFGS: 9931 11:37:20 -347.920569 0.058870 BFGS: 9932 11:37:20 -347.929253 0.059278 BFGS: 9933 11:37:21 -347.929356 0.055863 BFGS: 9934 11:37:21 -347.909015 0.198686 BFGS: 9935 11:37:21 -347.920569 0.058927 BFGS: 9936 11:37:21 -347.929254 0.059221 BFGS: 9937 11:37:22 -347.929357 0.055810 BFGS: 9938 11:37:22 -347.909014 0.198748 BFGS: 9939 11:37:22 -347.920569 0.058979 BFGS: 9940 11:37:22 -347.929255 0.059166 BFGS: 9941 11:37:23 -347.929358 0.055760 BFGS: 9942 11:37:23 -347.909014 0.198801 BFGS: 9943 11:37:23 -347.920569 0.059027 BFGS: 9944 11:37:24 -347.929256 0.059112 BFGS: 9945 11:37:24 -347.929359 0.055712 BFGS: 9946 11:37:25 -347.909014 0.198846 BFGS: 9947 11:37:25 -347.920568 0.059073 BFGS: 9948 11:37:25 -347.929257 0.059059 BFGS: 9949 11:37:26 -347.929360 0.055665 BFGS: 9950 11:37:26 -347.909014 0.198887 BFGS: 9951 11:37:26 -347.920568 0.059117 BFGS: 9952 11:37:26 -347.929257 0.059007 BFGS: 9953 11:37:27 -347.929360 0.055620 BFGS: 9954 11:37:27 -347.909013 0.198924 BFGS: 9955 11:37:27 -347.920568 0.059159 BFGS: 9956 11:37:28 -347.929258 0.058957 BFGS: 9957 11:37:28 -347.929361 0.055576 BFGS: 9958 11:37:28 -347.909013 0.198959 BFGS: 9959 11:37:29 -347.920568 0.059200 BFGS: 9960 11:37:29 -347.929259 0.058906 BFGS: 9961 11:37:29 -347.929362 0.055532 BFGS: 9962 11:37:30 -347.909013 0.198991 BFGS: 9963 11:37:30 -347.920568 0.059240 BFGS: 9964 11:37:30 -347.929260 0.058857 BFGS: 9965 11:37:31 -347.929362 0.055489 BFGS: 9966 11:37:31 -347.909013 0.199022 BFGS: 9967 11:37:31 -347.920568 0.059280 BFGS: 9968 11:37:31 -347.929260 0.058808 BFGS: 9969 11:37:31 -347.929363 0.055447 BFGS: 9970 11:37:31 -347.909013 0.199051 BFGS: 9971 11:37:32 -347.920568 0.059318 BFGS: 9972 11:37:32 -347.929261 0.058760 BFGS: 9973 11:37:32 -347.929363 0.055405 BFGS: 9974 11:37:32 -347.909013 0.199079 BFGS: 9975 11:37:33 -347.920568 0.059356 BFGS: 9976 11:37:33 -347.938568 0.150976 BFGS: 9977 11:37:33 -347.929387 0.054449 BFGS: 9978 11:37:34 -347.920486 0.061673 BFGS: 9979 11:37:34 -347.920608 0.058269 BFGS: 9980 11:37:34 -347.937685 0.160396 BFGS: 9981 11:37:35 -347.938518 0.152172 BFGS: 9982 11:37:35 -347.909546 0.191905 BFGS: 9983 11:37:35 -347.929420 0.053300 BFGS: 9984 11:37:36 -347.920533 0.060273 BFGS: 9985 11:37:36 -347.920597 0.058440 BFGS: 9986 11:37:36 -347.937727 0.160006 BFGS: 9987 11:37:37 -347.938535 0.151904 BFGS: 9988 11:37:37 -347.909544 0.191789 BFGS: 9989 11:37:37 -347.920632 0.057229 BFGS: 9990 11:37:38 -347.938549 0.151623 BFGS: 9991 11:37:38 -347.929357 0.055832 BFGS: 9992 11:37:38 -347.920545 0.059572 BFGS: 9993 11:37:38 -347.929412 0.053840 BFGS: 9994 11:37:39 -347.920608 0.058000 BFGS: 9995 11:37:39 -347.920632 0.057298 BFGS: 9996 11:37:39 -347.937655 0.160713 BFGS: 9997 11:37:40 -347.938496 0.152532 BFGS: 9998 11:37:40 -347.909619 0.190720 BFGS: 9999 11:37:40 -347.929407 0.053957 BFGS: 10000 11:37:41 -347.920549 0.059568 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.03740870509396141 eV/Angstrom Maximum stress component: 0.0009017937728786123 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', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[1. 0.27878942 0.25 ] [0.5 0.77878942 0.25 ] [1. 0.72121058 0.75 ] [0.5 0.22121058 0.75 ] [0.4220837 0.08423054 0.09339372] [0.5779163 0.08423054 0.40660628] [0.9220837 0.58423054 0.09339372] [0.0779163 0.58423054 0.40660628] [0.5779163 0.91576946 0.90660628] [0.4220837 0.91576946 0.59339372] [0.0779163 0.41576946 0.90660628] [0.9220837 0.41576946 0.59339372] [1. 0.83488531 0.25 ] [0.5 0.33488531 0.25 ] [1. 0.16511469 0.75 ] [0.5 0.66511469 0.75 ] [0.34535823 0.75617175 0.95315529] [0.65464177 0.75617175 0.54684471] [0.84535823 0.25617175 0.95315529] [0.15464177 0.25617175 0.54684471] [0.65464177 0.24382825 0.04684471] [0.34535823 0.24382825 0.45315529] [0.15464177 0.74382825 0.04684471] [0.84535823 0.74382825 0.45315529] [0.64410445 0.46232873 0.56137005] [0.35589555 0.46232873 0.93862995] [0.14410445 0.96232873 0.56137005] [0.85589555 0.96232873 0.93862995] [0.35589555 0.53767127 0.43862995] [0.64410445 0.53767127 0.06137005] [0.85589555 0.03767127 0.43862995] [0.14410445 0.03767127 0.06137005] [0.79493535 0.56042968 0.8103 ] [0.20506465 0.56042968 0.6897 ] [0.29493535 0.06042968 0.8103 ] [0.70506465 0.06042968 0.6897 ] [0.20506465 0.43957032 0.1897 ] [0.79493535 0.43957032 0.3103 ] [0.70506465 0.93957032 0.1897 ] [0.29493535 0.93957032 0.3103 ] [1. 0.67426147 0.25 ] [0.5 0.17426147 0.25 ] [1. 0.32573853 0.75 ] [0.5 0.82573853 0.75 ] [0.4167346 0.88381294 0.0897114 ] [0.5832654 0.88381294 0.4102886 ] [0.9167346 0.38381294 0.0897114 ] [0.0832654 0.38381294 0.4102886 ] [0.5832654 0.11618706 0.9102886 ] [0.4167346 0.11618706 0.5897114 ] [0.0832654 0.61618706 0.9102886 ] [0.9167346 0.61618706 0.5897114 ] [1. 0.08427443 0.25 ] [0.5 0.58427443 0.25 ] [1. 0.91572557 0.75 ] [0.5 0.41572557 0.75 ] [0.85150931 0.69825805 0.94571825] [0.14849069 0.69825805 0.55428175] [0.35150931 0.19825805 0.94571825] [0.64849069 0.19825805 0.55428175] [0.14849069 0.30174195 0.05428175] [0.85150931 0.30174195 0.44571825] [0.64849069 0.80174195 0.05428175] [0.35150931 0.80174195 0.44571825] [0.64263226 0.5810477 0.62652198] [0.35736774 0.5810477 0.87347802] [0.14263226 0.0810477 0.62652198] [0.85736774 0.0810477 0.87347802] [0.35736774 0.4189523 0.37347802] [0.64263226 0.4189523 0.12652198] [0.85736774 0.9189523 0.37347802] [0.14263226 0.9189523 0.12652198]] cellpar = Cell([[10.039295483677522, 2.9038232017913577e-17, 0.72312955457014], [2.0646141974270372e-17, 6.740574627017355, -7.167513567754165e-18], [-6.182274147880263, -2.5073973901605457e-17, 7.166542688669092]]) forces = [[-9.26727078e-22 -3.02558853e-04 3.21722524e-22] [-9.26727078e-22 -3.02558853e-04 3.21722524e-22] [ 9.26727078e-22 3.02558853e-04 -3.21722524e-22] [ 9.26727078e-22 3.02558853e-04 -3.21722524e-22] [ 1.44899861e-02 1.05647434e-03 1.44142596e-04] [-1.44899861e-02 1.05647434e-03 -1.44142596e-04] [ 1.44899861e-02 1.05647434e-03 1.44142596e-04] [-1.44899861e-02 1.05647434e-03 -1.44142596e-04] [-1.44899861e-02 -1.05647434e-03 -1.44142596e-04] [ 1.44899861e-02 -1.05647434e-03 1.44142596e-04] [-1.44899861e-02 -1.05647434e-03 -1.44142596e-04] [ 1.44899861e-02 -1.05647434e-03 1.44142596e-04] [-7.59915759e-21 -2.48098114e-03 2.63812315e-21] [-7.59915759e-21 -2.48098114e-03 2.63812315e-21] [ 7.59915759e-21 2.48098114e-03 -2.63812315e-21] [ 7.59915759e-21 2.48098114e-03 -2.63812315e-21] [ 2.70628575e-04 -1.50953977e-03 -1.98815058e-03] [-2.70628575e-04 -1.50953977e-03 1.98815058e-03] [ 2.70628575e-04 -1.50953977e-03 -1.98815058e-03] [-2.70628575e-04 -1.50953977e-03 1.98815058e-03] [-2.70628575e-04 1.50953977e-03 1.98815058e-03] [ 2.70628575e-04 1.50953977e-03 -1.98815058e-03] [-2.70628575e-04 1.50953977e-03 1.98815058e-03] [ 2.70628575e-04 1.50953977e-03 -1.98815058e-03] [-6.73829808e-05 1.12521050e-03 4.26360226e-05] [ 6.73829808e-05 1.12521050e-03 -4.26360226e-05] [-6.73829808e-05 1.12521050e-03 4.26360226e-05] [ 6.73829808e-05 1.12521050e-03 -4.26360226e-05] [ 6.73829808e-05 -1.12521050e-03 -4.26360226e-05] [-6.73829808e-05 -1.12521050e-03 4.26360226e-05] [ 6.73829808e-05 -1.12521050e-03 -4.26360226e-05] [-6.73829808e-05 -1.12521050e-03 4.26360226e-05] [ 9.38514002e-04 -9.98535116e-04 -1.17622390e-03] [-9.38514002e-04 -9.98535116e-04 1.17622390e-03] [ 9.38514002e-04 -9.98535116e-04 -1.17622390e-03] [-9.38514002e-04 -9.98535116e-04 1.17622390e-03] [-9.38514002e-04 9.98535116e-04 1.17622390e-03] [ 9.38514002e-04 9.98535116e-04 -1.17622390e-03] [-9.38514002e-04 9.98535116e-04 1.17622390e-03] [ 9.38514002e-04 9.98535116e-04 -1.17622390e-03] [-6.50594340e-20 -2.12406740e-02 2.25860297e-20] [-6.50594340e-20 -2.12406740e-02 2.25860297e-20] [ 6.50594340e-20 2.12406740e-02 -2.25860297e-20] [ 6.50594340e-20 2.12406740e-02 -2.25860297e-20] [ 3.21916608e-02 1.97648661e-02 -4.62285325e-03] [-3.21916608e-02 1.97648661e-02 4.62285325e-03] [ 3.21916608e-02 1.97648661e-02 -4.62285325e-03] [-3.21916608e-02 1.97648661e-02 4.62285325e-03] [-3.21916608e-02 -1.97648661e-02 4.62285325e-03] [ 3.21916608e-02 -1.97648661e-02 -4.62285325e-03] [-3.21916608e-02 -1.97648661e-02 4.62285325e-03] [ 3.21916608e-02 -1.97648661e-02 -4.62285325e-03] [-5.67459097e-22 -1.85264656e-04 1.96999070e-22] [-5.67459097e-22 -1.85264656e-04 1.96999070e-22] [ 5.67459097e-22 1.85264656e-04 -1.96999070e-22] [ 5.67459097e-22 1.85264656e-04 -1.96999070e-22] [ 3.74087051e-02 -3.70384106e-02 3.38281883e-02] [-3.74087051e-02 -3.70384106e-02 -3.38281883e-02] [ 3.74087051e-02 -3.70384106e-02 3.38281883e-02] [-3.74087051e-02 -3.70384106e-02 -3.38281883e-02] [-3.74087051e-02 3.70384106e-02 -3.38281883e-02] [ 3.74087051e-02 3.70384106e-02 3.38281883e-02] [-3.74087051e-02 3.70384106e-02 -3.38281883e-02] [ 3.74087051e-02 3.70384106e-02 3.38281883e-02] [-9.06914950e-05 1.03751191e-04 8.80769049e-06] [ 9.06914950e-05 1.03751191e-04 -8.80769049e-06] [-9.06914950e-05 1.03751191e-04 8.80769049e-06] [ 9.06914950e-05 1.03751191e-04 -8.80769049e-06] [ 9.06914950e-05 -1.03751191e-04 -8.80769049e-06] [-9.06914950e-05 -1.03751191e-04 8.80769049e-06] [ 9.06914950e-05 -1.03751191e-04 -8.80769049e-06] [-9.06914950e-05 -1.03751191e-04 8.80769049e-06]] stress = [ 7.61646859e-04 7.28656718e-04 9.01793773e-04 1.59690226e-21 -2.98733325e-04 -1.60464744e-21] energy per atom = -4.773448841976624 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0