element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A2B6CD_oP40_59_ef_ef2g_ab_e Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2', 'y3', 'z3', 'y4', 'z4', 'y5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.3236', '1.1585969', '0.75876618', '0.45848699', '0.99758986', '0.60556354', '0.84177668', '0.50165683', '0.95920311', '0.37720359', '0.33625509', '0.91681941', '0.84510349', '0.038525585', '0.9600742', '0.087236583', '0.64375762', '0.26673658', '0.12722079', '0.60733933', '0.72937696'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'H', 'H', 'H', 'H', 'N', 'N', 'O'] representative atom coordinates = [[0. 0.35556354 0.84177668] [0.66681941 0. 0.84510349] [0. 0.25165683 0.95920311] [0.78852559 0. 0.9600742 ] [0.83723658 0.39375762 0.26673658] [0.87722079 0.35733933 0.72937696] [0. 0. 0.45848699] [0. 0.5 0.99758986] [0. 0.12720359 0.33625509]] spacegroup = 59 cell = [[7.3236, 0, 0], [0, 8.4851, 0], [0, 0, 5.5569]] ========================================= Step Time Energy fmax BFGS: 0 22:13:04 -158.635700 10.218908 BFGS: 1 22:13:04 -160.057786 0.993668 BFGS: 2 22:13:05 -160.358438 0.775196 BFGS: 3 22:13:05 -160.932273 0.717580 BFGS: 4 22:13:06 -161.188165 0.767541 BFGS: 5 22:13:07 -161.478139 0.586997 BFGS: 6 22:13:08 -161.563197 0.292529 BFGS: 7 22:13:09 -161.567832 0.136669 BFGS: 8 22:13:10 -161.568519 0.044561 BFGS: 9 22:13:11 -161.568715 0.025910 BFGS: 10 22:13:12 -161.569093 0.036385 BFGS: 11 22:13:12 -161.569332 0.053578 BFGS: 12 22:13:13 -161.569854 0.081291 BFGS: 13 22:13:14 -161.570670 0.095458 BFGS: 14 22:13:14 -161.572116 0.086242 BFGS: 15 22:13:15 -161.573973 0.085563 BFGS: 16 22:13:16 -161.575920 0.062850 BFGS: 17 22:13:17 -161.577699 0.102963 BFGS: 18 22:13:17 -161.579371 0.103839 BFGS: 19 22:13:18 -161.580828 0.067236 BFGS: 20 22:13:19 -161.581880 0.040694 BFGS: 21 22:13:20 -161.582696 0.053636 BFGS: 22 22:13:21 -161.583823 0.099721 BFGS: 23 22:13:22 -161.586075 0.148699 BFGS: 24 22:13:23 -161.590320 0.184133 BFGS: 25 22:13:23 -161.595511 0.194583 BFGS: 26 22:13:24 -161.600681 0.145378 BFGS: 27 22:13:25 -161.605105 0.113353 BFGS: 28 22:13:26 -161.607806 0.111796 BFGS: 29 22:13:26 -161.611390 0.130685 BFGS: 30 22:13:27 -161.621440 0.206999 BFGS: 31 22:13:28 -161.617383 0.165724 BFGS: 32 22:13:28 -161.620219 0.087501 BFGS: 33 22:13:29 -161.622518 0.033306 BFGS: 34 22:13:30 -161.625213 0.118723 BFGS: 35 22:13:31 -161.628525 0.072696 BFGS: 36 22:13:32 -161.621629 0.025069 BFGS: 37 22:13:33 -161.622865 0.033165 BFGS: 38 22:13:34 -161.628182 0.085943 BFGS: 39 22:13:35 -161.624271 0.037714 BFGS: 40 22:13:36 -161.630371 0.059382 BFGS: 41 22:13:37 -161.625291 0.034172 BFGS: 42 22:13:38 -161.627081 0.030147 BFGS: 43 22:13:38 -161.627620 0.034304 BFGS: 44 22:13:39 -161.633875 0.062611 BFGS: 45 22:13:39 -161.634629 0.056471 BFGS: 46 22:13:40 -161.630061 0.034563 BFGS: 47 22:13:40 -161.635706 0.046404 BFGS: 48 22:13:41 -161.630457 0.031809 BFGS: 49 22:13:42 -161.636181 0.043058 BFGS: 50 22:13:43 -161.636573 0.043182 BFGS: 51 22:13:43 -161.631190 0.026382 BFGS: 52 22:13:44 -161.636925 0.039417 BFGS: 53 22:13:45 -161.631559 0.036875 BFGS: 54 22:13:46 -161.631809 0.033477 BFGS: 55 22:13:46 -161.632122 0.038052 BFGS: 56 22:13:47 -161.632452 0.037343 BFGS: 57 22:13:48 -161.632848 0.025189 BFGS: 58 22:13:48 -161.633093 0.024358 BFGS: 59 22:13:49 -161.633183 0.016993 BFGS: 60 22:13:49 -161.633201 0.010438 BFGS: 61 22:13:50 -161.633208 0.012640 BFGS: 62 22:13:51 -161.633219 0.016131 BFGS: 63 22:13:52 -161.633246 0.020952 BFGS: 64 22:13:52 -161.638748 0.058138 BFGS: 65 22:13:53 -161.638819 0.048540 BFGS: 66 22:13:54 -161.633279 0.011980 BFGS: 67 22:13:54 -161.633345 0.010418 BFGS: 68 22:13:55 -161.638596 0.078174 BFGS: 69 22:13:56 -161.638875 0.056503 BFGS: 70 22:13:56 -161.639029 0.070469 BFGS: 71 22:13:57 -161.639073 0.070528 BFGS: 72 22:13:58 -161.634266 0.045008 BFGS: 73 22:13:58 -161.634972 0.052642 BFGS: 74 22:13:59 -161.635632 0.054854 BFGS: 75 22:13:59 -161.636239 0.052737 BFGS: 76 22:14:00 -161.642092 0.095064 BFGS: 77 22:14:00 -161.642419 0.088288 BFGS: 78 22:14:01 -161.642678 0.076341 BFGS: 79 22:14:02 -161.637306 0.020971 BFGS: 80 22:14:02 -161.637339 0.016741 BFGS: 81 22:14:03 -161.642799 0.055867 BFGS: 82 22:14:04 -161.642853 0.051792 BFGS: 83 22:14:04 -161.637224 0.018094 BFGS: 84 22:14:05 -161.637281 0.017546 BFGS: 85 22:14:05 -161.642795 0.055617 BFGS: 86 22:14:06 -161.637305 0.017243 BFGS: 87 22:14:06 -161.637319 0.017090 BFGS: 88 22:14:07 -161.641803 0.069548 BFGS: 89 22:14:08 -161.642805 0.055910 BFGS: 90 22:14:09 -161.636763 0.021537 BFGS: 91 22:14:10 -161.637017 0.019235 BFGS: 92 22:14:10 -161.642548 0.061588 BFGS: 93 22:14:11 -161.637144 0.018269 BFGS: 94 22:14:12 -161.637214 0.017718 BFGS: 95 22:14:13 -161.640751 0.077248 BFGS: 96 22:14:13 -161.637326 0.016993 BFGS: 97 22:14:14 -161.642675 0.059723 BFGS: 98 22:14:14 -161.637347 0.016817 BFGS: 99 22:14:15 -161.642859 0.051784 BFGS: 100 22:14:16 -161.637353 0.016828 BFGS: 101 22:14:17 -161.637357 0.016838 BFGS: 102 22:14:17 -161.642691 0.059005 BFGS: 103 22:14:18 -161.642846 0.054351 BFGS: 104 22:14:19 -161.637180 0.016852 BFGS: 105 22:14:20 -161.637292 0.016929 BFGS: 106 22:14:20 -161.642717 0.058412 BFGS: 107 22:14:21 -161.637344 0.016979 BFGS: 108 22:14:21 -161.637366 0.016988 BFGS: 109 22:14:22 -161.642449 0.062298 BFGS: 110 22:14:22 -161.642813 0.056282 BFGS: 111 22:14:23 -161.637177 0.017064 BFGS: 112 22:14:24 -161.637278 0.017109 BFGS: 113 22:14:24 -161.642646 0.059960 BFGS: 114 22:14:25 -161.637339 0.017066 BFGS: 115 22:14:25 -161.637371 0.017021 BFGS: 116 22:14:26 -161.642264 0.064579 BFGS: 117 22:14:27 -161.642779 0.057614 BFGS: 118 22:14:28 -161.637153 0.017250 BFGS: 119 22:14:28 -161.637261 0.017247 BFGS: 120 22:14:29 -161.642572 0.061368 BFGS: 121 22:14:29 -161.637336 0.017121 BFGS: 122 22:14:30 -161.637379 0.017020 BFGS: 123 22:14:31 -161.642119 0.066336 BFGS: 124 22:14:31 -161.642742 0.058759 BFGS: 125 22:14:32 -161.637125 0.017408 BFGS: 126 22:14:33 -161.637246 0.017361 BFGS: 127 22:14:33 -161.642492 0.062662 BFGS: 128 22:14:35 -161.637336 0.017158 BFGS: 129 22:14:36 -161.642885 0.051905 BFGS: 130 22:14:36 -161.637355 0.017077 BFGS: 131 22:14:37 -161.637367 0.017033 BFGS: 132 22:14:38 -161.641983 0.068457 BFGS: 133 22:14:38 -161.642729 0.059466 BFGS: 134 22:14:39 -161.637036 0.017810 BFGS: 135 22:14:40 -161.637200 0.017602 BFGS: 136 22:14:41 -161.642400 0.064325 BFGS: 137 22:14:41 -161.637331 0.017217 BFGS: 138 22:14:42 -161.642872 0.054519 BFGS: 139 22:14:43 -161.637359 0.017066 BFGS: 140 22:14:43 -161.637377 0.016989 BFGS: 141 22:14:44 -161.641780 0.070946 BFGS: 142 22:14:45 -161.642673 0.060933 BFGS: 143 22:14:45 -161.636969 0.018132 BFGS: 144 22:14:46 -161.637177 0.017770 BFGS: 145 22:14:47 -161.642257 0.066382 BFGS: 146 22:14:48 -161.637346 0.017198 BFGS: 147 22:14:49 -161.642822 0.057534 BFGS: 148 22:14:49 -161.637383 0.016972 BFGS: 149 22:14:50 -161.642911 0.049880 BFGS: 150 22:14:51 -161.637393 0.016931 BFGS: 151 22:14:52 -161.637399 0.016903 BFGS: 152 22:14:52 -161.641781 0.072952 BFGS: 153 22:14:53 -161.642603 0.063110 BFGS: 154 22:14:55 -161.636931 0.018576 BFGS: 155 22:14:56 -161.637224 0.017706 BFGS: 156 22:14:56 -161.642140 0.069212 BFGS: 157 22:14:57 -161.642858 0.057023 BFGS: 158 22:14:57 -161.636754 0.019307 BFGS: 159 22:14:58 -161.637094 0.018253 BFGS: 160 22:14:58 -161.642383 0.066483 BFGS: 161 22:14:59 -161.637355 0.017168 BFGS: 162 22:15:00 -161.642817 0.058879 BFGS: 163 22:15:00 -161.637416 0.016801 BFGS: 164 22:15:01 -161.642896 0.055557 BFGS: 165 22:15:01 -161.642923 0.052629 BFGS: 166 22:15:02 -161.637186 0.018169 BFGS: 167 22:15:03 -161.637296 0.017374 BFGS: 168 22:15:03 -161.641911 0.071865 BFGS: 169 22:15:04 -161.642797 0.059626 BFGS: 170 22:15:04 -161.636784 0.019207 BFGS: 171 22:15:05 -161.637113 0.018167 BFGS: 172 22:15:06 -161.642290 0.067617 BFGS: 173 22:15:06 -161.637371 0.017103 BFGS: 174 22:15:07 -161.642823 0.059169 BFGS: 175 22:15:07 -161.637430 0.016734 BFGS: 176 22:15:08 -161.642917 0.055364 BFGS: 177 22:15:08 -161.642947 0.051323 BFGS: 178 22:15:09 -161.637264 0.017915 BFGS: 179 22:15:10 -161.637342 0.017182 BFGS: 180 22:15:10 -161.641706 0.073972 BFGS: 181 22:15:11 -161.642765 0.060781 BFGS: 182 22:15:11 -161.636785 0.019254 BFGS: 183 22:15:12 -161.637115 0.018185 BFGS: 184 22:15:12 -161.642224 0.068416 BFGS: 185 22:15:13 -161.637374 0.017109 BFGS: 186 22:15:14 -161.642860 0.058691 BFGS: 187 22:15:14 -161.637433 0.016732 BFGS: 188 22:15:15 -161.642965 0.052092 BFGS: 189 22:15:16 -161.637451 0.016634 BFGS: 190 22:15:16 -161.637460 0.016586 BFGS: 191 22:15:17 -161.642279 0.069807 BFGS: 192 22:15:17 -161.642746 0.062654 BFGS: 193 22:15:18 -161.637116 0.017905 BFGS: 194 22:15:18 -161.637386 0.016966 BFGS: 195 22:15:19 -161.642419 0.068010 BFGS: 196 22:15:20 -161.642854 0.060391 BFGS: 197 22:15:21 -161.637042 0.018183 BFGS: 198 22:15:22 -161.637330 0.017211 BFGS: 199 22:15:23 -161.642526 0.066724 BFGS: 200 22:15:23 -161.642936 0.057981 BFGS: 201 22:15:24 -161.636987 0.018447 BFGS: 202 22:15:25 -161.637291 0.017392 BFGS: 203 22:15:26 -161.642605 0.065756 BFGS: 204 22:15:26 -161.642997 0.054599 BFGS: 205 22:15:27 -161.636947 0.018697 BFGS: 206 22:15:28 -161.637269 0.017512 BFGS: 207 22:15:29 -161.642656 0.065148 BFGS: 208 22:15:30 -161.637509 0.016460 BFGS: 209 22:15:30 -161.642902 0.060213 BFGS: 210 22:15:32 -161.642985 0.057055 BFGS: 211 22:15:33 -161.636978 0.018543 BFGS: 212 22:15:33 -161.637285 0.017445 BFGS: 213 22:15:35 -161.642636 0.065642 BFGS: 214 22:15:36 -161.637520 0.016422 BFGS: 215 22:15:37 -161.642921 0.060158 BFGS: 216 22:15:38 -161.643013 0.056506 BFGS: 217 22:15:39 -161.636970 0.018645 BFGS: 218 22:15:40 -161.637279 0.017501 BFGS: 219 22:15:41 -161.642646 0.065676 BFGS: 220 22:15:41 -161.637514 0.016467 BFGS: 221 22:15:42 -161.642969 0.059293 BFGS: 222 22:15:43 -161.643067 0.052802 BFGS: 223 22:15:44 -161.637183 0.018081 BFGS: 224 22:15:44 -161.637375 0.017114 BFGS: 225 22:15:45 -161.642493 0.067985 BFGS: 226 22:15:45 -161.643079 0.053641 BFGS: 227 22:15:46 -161.636965 0.018749 BFGS: 228 22:15:46 -161.637285 0.017546 BFGS: 229 22:15:47 -161.642685 0.065578 BFGS: 230 22:15:48 -161.637519 0.016483 BFGS: 231 22:15:48 -161.643050 0.057685 BFGS: 232 22:15:49 -161.637578 0.016130 BFGS: 233 22:15:50 -161.643118 0.049182 BFGS: 234 22:15:51 -161.637601 0.016039 BFGS: 235 22:15:52 -161.637613 0.016001 BFGS: 236 22:15:52 -161.643184 0.061210 BFGS: 237 22:15:53 -161.643213 0.061350 BFGS: 238 22:15:53 -161.643429 0.061214 BFGS: 239 22:15:53 -161.643636 0.058741 BFGS: 240 22:15:54 -161.638207 0.012306 BFGS: 241 22:15:55 -161.638219 0.011446 BFGS: 242 22:15:55 -161.638225 0.010523 BFGS: 243 22:15:55 -161.638231 0.010044 BFGS: 244 22:15:56 -161.643507 0.068114 BFGS: 245 22:15:56 -161.643746 0.057054 BFGS: 246 22:15:57 -161.638092 0.014020 BFGS: 247 22:15:57 -161.638140 0.012541 BFGS: 248 22:15:58 -161.638204 0.009320 BFGS: 249 22:15:59 -161.643483 0.069020 BFGS: 250 22:15:59 -161.638216 0.009616 BFGS: 251 22:16:00 -161.638224 0.009827 BFGS: 252 22:16:00 -161.643397 0.066696 BFGS: 253 22:16:00 -161.643743 0.057832 BFGS: 254 22:16:01 -161.638101 0.009350 BFGS: 255 22:16:02 -161.638143 0.010065 BFGS: 256 22:16:03 -161.638210 0.011587 BFGS: 257 22:16:04 -161.643401 0.064985 BFGS: 258 22:16:04 -161.638220 0.011481 BFGS: 259 22:16:05 -161.638228 0.011335 BFGS: 260 22:16:06 -161.640390 0.091844 BFGS: 261 22:16:07 -161.643493 0.066463 BFGS: 262 22:16:07 -161.636933 0.021262 BFGS: 263 22:16:08 -161.637409 0.018454 BFGS: 264 22:16:09 -161.637951 0.012672 BFGS: 265 22:16:10 -161.640504 0.091687 BFGS: 266 22:16:11 -161.638042 0.011351 BFGS: 267 22:16:12 -161.638114 0.010597 BFGS: 268 22:16:13 -161.636428 0.110088 BFGS: 269 22:16:13 -161.638213 0.010048 BFGS: 270 22:16:14 -161.643349 0.069170 BFGS: 271 22:16:14 -161.638226 0.010010 BFGS: 272 22:16:15 -161.643728 0.059843 BFGS: 273 22:16:16 -161.638230 0.010156 BFGS: 274 22:16:16 -161.638232 0.010270 BFGS: 275 22:16:17 -161.643693 0.061101 BFGS: 276 22:16:17 -161.638236 0.010489 BFGS: 277 22:16:18 -161.643746 0.056629 BFGS: 278 22:16:19 -161.638236 0.010555 BFGS: 279 22:16:20 -161.643752 0.052435 BFGS: 280 22:16:20 -161.643753 0.047444 BFGS: 281 22:16:21 -161.638236 0.011618 BFGS: 282 22:16:21 -161.638236 0.010845 BFGS: 283 22:16:22 -161.638237 0.009054 BFGS: 284 22:16:22 -161.643740 0.061128 BFGS: 285 22:16:23 -161.643752 0.053417 BFGS: 286 22:16:23 -161.638218 0.018729 BFGS: 287 22:16:24 -161.638227 0.014307 BFGS: 288 22:16:25 -161.638234 0.006967 BFGS: 289 22:16:25 -161.643741 0.061917 BFGS: 290 22:16:26 -161.638236 0.008559 BFGS: 291 22:16:26 -161.638237 0.009495 BFGS: 292 22:16:27 -161.643747 0.054892 BFGS: 293 22:16:27 -161.638237 0.010471 BFGS: 294 22:16:28 -161.638238 0.010757 BFGS: 295 22:16:28 -161.643725 0.056201 BFGS: 296 22:16:29 -161.643750 0.055166 BFGS: 297 22:16:29 -161.638185 0.008916 BFGS: 298 22:16:30 -161.638213 0.006618 BFGS: 299 22:16:30 -161.643748 0.050287 BFGS: 300 22:16:30 -161.638223 0.008865 BFGS: 301 22:16:31 -161.638227 0.010476 BFGS: 302 22:16:31 -161.643735 0.053113 BFGS: 303 22:16:32 -161.638230 0.011260 BFGS: 304 22:16:32 -161.638232 0.011674 BFGS: 305 22:16:33 -161.643617 0.057714 BFGS: 306 22:16:34 -161.638236 0.012021 BFGS: 307 22:16:34 -161.643748 0.055172 BFGS: 308 22:16:35 -161.638237 0.011722 BFGS: 309 22:16:36 -161.638237 0.011533 BFGS: 310 22:16:36 -161.643549 0.076435 BFGS: 311 22:16:37 -161.643732 0.060243 BFGS: 312 22:16:37 -161.637945 0.047604 BFGS: 313 22:16:38 -161.638113 0.028915 BFGS: 314 22:16:39 -161.643659 0.075020 BFGS: 315 22:16:39 -161.638172 0.018433 BFGS: 316 22:16:40 -161.638193 0.013504 BFGS: 317 22:16:41 -161.643651 0.075860 BFGS: 318 22:16:41 -161.638205 0.010715 BFGS: 319 22:16:42 -161.638212 0.009060 BFGS: 320 22:16:42 -161.643356 0.085580 BFGS: 321 22:16:43 -161.638224 0.007447 BFGS: 322 22:16:43 -161.638233 0.006800 BFGS: 323 22:16:44 -161.642128 0.103147 BFGS: 324 22:16:44 -161.643603 0.070421 BFGS: 325 22:16:45 -161.637930 0.027482 BFGS: 326 22:16:45 -161.638023 0.020851 BFGS: 327 22:16:46 -161.643410 0.080496 BFGS: 328 22:16:47 -161.638087 0.015584 BFGS: 329 22:16:47 -161.638127 0.012228 BFGS: 330 22:16:48 -161.642866 0.091467 BFGS: 331 22:16:49 -161.638167 0.009281 BFGS: 332 22:16:49 -161.638196 0.007260 BFGS: 333 22:16:50 -161.642194 0.097076 BFGS: 334 22:16:50 -161.638233 0.006555 BFGS: 335 22:16:51 -161.643592 0.070861 BFGS: 336 22:16:51 -161.643731 0.063541 BFGS: 337 22:16:51 -161.637963 0.020440 BFGS: 338 22:16:52 -161.638030 0.016642 BFGS: 339 22:16:52 -161.643199 0.081834 BFGS: 340 22:16:53 -161.638089 0.013193 BFGS: 341 22:16:54 -161.638131 0.010799 BFGS: 342 22:16:54 -161.642552 0.090835 BFGS: 343 22:16:55 -161.638176 0.008615 BFGS: 344 22:16:55 -161.638211 0.007033 BFGS: 345 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0.073031 BFGS: 1823 22:30:20 -161.643747 0.059861 BFGS: 1824 22:30:20 -161.638018 0.011452 BFGS: 1825 22:30:21 -161.638078 0.011426 BFGS: 1826 22:30:21 -161.643509 0.066015 BFGS: 1827 22:30:22 -161.638128 0.011393 BFGS: 1828 22:30:22 -161.638166 0.011372 BFGS: 1829 22:30:22 -161.643098 0.070181 BFGS: 1830 22:30:23 -161.638207 0.011354 BFGS: 1831 22:30:24 -161.638239 0.011341 BFGS: 1832 22:30:24 -161.642707 0.073005 BFGS: 1833 22:30:25 -161.643747 0.059850 BFGS: 1834 22:30:25 -161.638018 0.011452 BFGS: 1835 22:30:26 -161.638078 0.011426 BFGS: 1836 22:30:26 -161.643509 0.066002 BFGS: 1837 22:30:26 -161.638129 0.011394 BFGS: 1838 22:30:27 -161.638167 0.011374 BFGS: 1839 22:30:28 -161.643100 0.070161 BFGS: 1840 22:30:28 -161.638208 0.011356 BFGS: 1841 22:30:29 -161.638240 0.011343 BFGS: 1842 22:30:30 -161.642710 0.072980 BFGS: 1843 22:30:30 -161.643747 0.059838 BFGS: 1844 22:30:30 -161.638019 0.011451 BFGS: 1845 22:30:31 -161.638079 0.011427 BFGS: 1846 22:30:31 -161.643510 0.065988 BFGS: 1847 22:30:32 -161.638129 0.011396 BFGS: 1848 22:30:33 -161.638167 0.011376 BFGS: 1849 22:30:33 -161.643102 0.070141 BFGS: 1850 22:30:33 -161.638208 0.011358 BFGS: 1851 22:30:34 -161.638240 0.011346 BFGS: 1852 22:30:34 -161.642713 0.072955 BFGS: 1853 22:30:34 -161.643748 0.059826 BFGS: 1854 22:30:36 -161.638020 0.011451 BFGS: 1855 22:30:36 -161.638079 0.011427 BFGS: 1856 22:30:37 -161.643511 0.065974 BFGS: 1857 22:30:37 -161.638130 0.011397 BFGS: 1858 22:30:38 -161.638167 0.011377 BFGS: 1859 22:30:38 -161.643103 0.070122 BFGS: 1860 22:30:39 -161.638208 0.011360 BFGS: 1861 22:30:39 -161.638240 0.011348 BFGS: 1862 22:30:40 -161.642716 0.072930 BFGS: 1863 22:30:40 -161.643748 0.059813 BFGS: 1864 22:30:41 -161.638020 0.011451 BFGS: 1865 22:30:41 -161.638080 0.011428 BFGS: 1866 22:30:42 -161.643512 0.065960 BFGS: 1867 22:30:42 -161.638130 0.011398 BFGS: 1868 22:30:43 -161.638168 0.011379 BFGS: 1869 22:30:43 -161.643105 0.070103 BFGS: 1870 22:30:44 -161.638208 0.011362 BFGS: 1871 22:30:44 -161.638240 0.011350 BFGS: 1872 22:30:45 -161.642719 0.072905 BFGS: 1873 22:30:46 -161.643748 0.059800 BFGS: 1874 22:30:46 -161.638021 0.011451 BFGS: 1875 22:30:47 -161.638080 0.011428 BFGS: 1876 22:30:47 -161.643513 0.065947 BFGS: 1877 22:30:47 -161.638130 0.011399 BFGS: 1878 22:30:48 -161.638168 0.011380 BFGS: 1879 22:30:48 -161.643107 0.070083 BFGS: 1880 22:30:49 -161.638209 0.011364 BFGS: 1881 22:30:49 -161.638240 0.011353 BFGS: 1882 22:30:50 -161.642721 0.072880 BFGS: 1883 22:30:50 -161.643748 0.059786 BFGS: 1884 22:30:51 -161.638022 0.011451 BFGS: 1885 22:30:51 -161.638081 0.011429 BFGS: 1886 22:30:52 -161.643513 0.065933 BFGS: 1887 22:30:52 -161.638131 0.011400 BFGS: 1888 22:30:53 -161.638168 0.011382 BFGS: 1889 22:30:53 -161.643109 0.070064 BFGS: 1890 22:30:54 -161.638209 0.011366 BFGS: 1891 22:30:54 -161.638240 0.011355 BFGS: 1892 22:30:55 -161.642724 0.072855 BFGS: 1893 22:30:55 -161.643748 0.059772 BFGS: 1894 22:30:56 -161.638023 0.011451 BFGS: 1895 22:30:56 -161.638082 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-161.638026 0.011450 BFGS: 1945 22:31:16 -161.638084 0.011432 BFGS: 1946 22:31:17 -161.643518 0.065851 BFGS: 1947 22:31:17 -161.638133 0.011407 BFGS: 1948 22:31:17 -161.638170 0.011391 BFGS: 1949 22:31:18 -161.643119 0.069950 BFGS: 1950 22:31:18 -161.638210 0.011378 BFGS: 1951 22:31:19 -161.638241 0.011369 BFGS: 1952 22:31:19 -161.642741 0.072710 BFGS: 1953 22:31:19 -161.643750 0.059676 BFGS: 1954 22:31:20 -161.638026 0.011450 BFGS: 1955 22:31:20 -161.638085 0.011433 BFGS: 1956 22:31:21 -161.643519 0.065837 BFGS: 1957 22:31:21 -161.638134 0.011408 BFGS: 1958 22:31:22 -161.638171 0.011392 BFGS: 1959 22:31:22 -161.643121 0.069931 BFGS: 1960 22:31:23 -161.638210 0.011380 BFGS: 1961 22:31:23 -161.638241 0.011372 BFGS: 1962 22:31:23 -161.642744 0.072686 BFGS: 1963 22:31:24 -161.643750 0.059658 BFGS: 1964 22:31:24 -161.638027 0.011450 BFGS: 1965 22:31:25 -161.638085 0.011434 BFGS: 1966 22:31:25 -161.643519 0.065823 BFGS: 1967 22:31:26 -161.638134 0.011409 BFGS: 1968 22:31:26 -161.638171 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1993 22:31:38 -161.643751 0.059602 BFGS: 1994 22:31:39 -161.638029 0.011450 BFGS: 1995 22:31:40 -161.638087 0.011435 BFGS: 1996 22:31:40 -161.643522 0.065782 BFGS: 1997 22:31:41 -161.638135 0.011412 BFGS: 1998 22:31:42 -161.638172 0.011399 BFGS: 1999 22:31:42 -161.643128 0.069857 BFGS: 2000 22:31:43 -161.638211 0.011388 BFGS: 2001 22:31:43 -161.638242 0.011381 BFGS: 2002 22:31:43 -161.642754 0.072592 BFGS: 2003 22:31:44 -161.643751 0.059583 BFGS: 2004 22:31:45 -161.638030 0.011450 BFGS: 2005 22:31:45 -161.638087 0.011436 BFGS: 2006 22:31:46 -161.643522 0.065769 BFGS: 2007 22:31:46 -161.638136 0.011414 BFGS: 2008 22:31:47 -161.638172 0.011400 BFGS: 2009 22:31:47 -161.643130 0.069839 BFGS: 2010 22:31:48 -161.638211 0.011390 BFGS: 2011 22:31:48 -161.638242 0.011383 BFGS: 2012 22:31:48 -161.642757 0.072568 BFGS: 2013 22:31:49 -161.643752 0.059563 BFGS: 2014 22:31:49 -161.638030 0.011450 BFGS: 2015 22:31:50 -161.638088 0.011437 BFGS: 2016 22:31:50 -161.643523 0.065755 BFGS: 2017 22:31:51 -161.638136 0.011415 BFGS: 2018 22:31:51 -161.638172 0.011402 BFGS: 2019 22:31:51 -161.643131 0.069820 BFGS: 2020 22:31:52 -161.638212 0.011392 BFGS: 2021 22:31:52 -161.638242 0.011386 BFGS: 2022 22:31:53 -161.642760 0.072545 BFGS: 2023 22:31:54 -161.643752 0.059542 BFGS: 2024 22:31:54 -161.638031 0.011450 BFGS: 2025 22:31:54 -161.638088 0.011438 BFGS: 2026 22:31:55 -161.643524 0.065741 BFGS: 2027 22:31:55 -161.638137 0.011416 BFGS: 2028 22:31:55 -161.638173 0.011403 BFGS: 2029 22:31:56 -161.643133 0.069802 BFGS: 2030 22:31:56 -161.638212 0.011394 BFGS: 2031 22:31:57 -161.638242 0.011388 BFGS: 2032 22:31:57 -161.642762 0.072522 BFGS: 2033 22:31:58 -161.643752 0.059521 BFGS: 2034 22:31:58 -161.638031 0.011450 BFGS: 2035 22:31:59 -161.638089 0.011438 BFGS: 2036 22:31:59 -161.643525 0.065727 BFGS: 2037 22:32:00 -161.638137 0.011417 BFGS: 2038 22:32:00 -161.638173 0.011405 BFGS: 2039 22:32:00 -161.643135 0.069784 BFGS: 2040 22:32:01 -161.638212 0.011396 BFGS: 2041 22:32:01 -161.638242 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-161.637965 0.013666 BFGS: 7128 23:10:50 -161.641645 0.081121 BFGS: 7129 23:10:51 -161.638072 0.012967 BFGS: 7130 23:10:51 -161.638153 0.012412 BFGS: 7131 23:10:52 -161.640412 0.088243 BFGS: 7132 23:10:52 -161.638234 0.011840 BFGS: 7133 23:10:52 -161.643644 0.063630 BFGS: 7134 23:10:52 -161.638244 0.011759 BFGS: 7135 23:10:52 -161.638252 0.011693 BFGS: 7136 23:10:53 -161.639681 0.092384 BFGS: 7137 23:10:53 -161.643511 0.066098 BFGS: 7138 23:10:54 -161.637578 0.016215 BFGS: 7139 23:10:54 -161.637756 0.015028 BFGS: 7140 23:10:55 -161.642754 0.073787 BFGS: 7141 23:10:55 -161.637897 0.014103 BFGS: 7142 23:10:56 -161.638000 0.013422 BFGS: 7143 23:10:56 -161.641424 0.082572 BFGS: 7144 23:10:57 -161.638102 0.012736 BFGS: 7145 23:10:57 -161.638180 0.012196 BFGS: 7146 23:10:58 -161.640236 0.089202 BFGS: 7147 23:10:58 -161.638256 0.011655 BFGS: 7148 23:10:58 -161.643525 0.065859 BFGS: 7149 23:10:59 -161.638265 0.011586 BFGS: 7150 23:10:59 -161.643773 0.057373 BFGS: 7151 23:11:00 -161.638267 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-161.638246 0.011777 BFGS: 7493 23:13:23 -161.643759 0.059146 BFGS: 7494 23:13:24 -161.638251 0.011633 BFGS: 7495 23:13:24 -161.638255 0.011534 BFGS: 7496 23:13:24 -161.639914 0.098814 BFGS: 7497 23:13:24 -161.643520 0.066791 BFGS: 7498 23:13:25 -161.637633 0.025219 BFGS: 7499 23:13:25 -161.637814 0.019843 BFGS: 7500 23:13:25 -161.642444 0.081894 BFGS: 7501 23:13:25 -161.637957 0.015635 BFGS: 7502 23:13:25 -161.638051 0.013440 BFGS: 7503 23:13:26 -161.641403 0.090113 BFGS: 7504 23:13:26 -161.638135 0.012042 BFGS: 7505 23:13:27 -161.638199 0.011274 BFGS: 7506 23:13:27 -161.640782 0.092182 BFGS: 7507 23:13:28 -161.638260 0.010699 BFGS: 7508 23:13:28 -161.643544 0.067285 BFGS: 7509 23:13:29 -161.638268 0.010636 BFGS: 7510 23:13:29 -161.643755 0.060506 BFGS: 7511 23:13:29 -161.643781 0.055833 BFGS: 7512 23:13:30 -161.638209 0.011874 BFGS: 7513 23:13:30 -161.638220 0.011633 BFGS: 7514 23:13:31 -161.640172 0.097514 BFGS: 7515 23:13:31 -161.643703 0.062927 BFGS: 7516 23:13:31 -161.637584 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-161.637640 0.015497 BFGS: 7712 23:15:05 -161.637788 0.014523 BFGS: 7713 23:15:05 -161.642724 0.073886 BFGS: 7714 23:15:05 -161.637912 0.013760 BFGS: 7715 23:15:05 -161.638005 0.013184 BFGS: 7716 23:15:05 -161.641509 0.081822 BFGS: 7717 23:15:05 -161.638100 0.012599 BFGS: 7718 23:15:06 -161.638175 0.012130 BFGS: 7719 23:15:06 -161.640363 0.088239 BFGS: 7720 23:15:07 -161.638250 0.011651 BFGS: 7721 23:15:07 -161.643555 0.065370 BFGS: 7722 23:15:08 -161.638260 0.011589 BFGS: 7723 23:15:08 -161.638267 0.011535 BFGS: 7724 23:15:08 -161.639698 0.091909 BFGS: 7725 23:15:09 -161.643426 0.067254 BFGS: 7726 23:15:10 -161.637641 0.015487 BFGS: 7727 23:15:10 -161.637788 0.014516 BFGS: 7728 23:15:11 -161.642727 0.073860 BFGS: 7729 23:15:11 -161.637912 0.013755 BFGS: 7730 23:15:12 -161.638005 0.013181 BFGS: 7731 23:15:12 -161.641514 0.081790 BFGS: 7732 23:15:13 -161.638100 0.012597 BFGS: 7733 23:15:14 -161.638175 0.012129 BFGS: 7734 23:15:14 -161.640369 0.088203 BFGS: 7735 23:15:15 -161.638250 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-161.639704 0.091865 BFGS: 7785 23:15:34 -161.643431 0.067188 BFGS: 7786 23:15:34 -161.637640 0.015475 BFGS: 7787 23:15:35 -161.637787 0.014508 BFGS: 7788 23:15:35 -161.642733 0.073816 BFGS: 7789 23:15:36 -161.637910 0.013750 BFGS: 7790 23:15:36 -161.638004 0.013178 BFGS: 7791 23:15:37 -161.641519 0.081748 BFGS: 7792 23:15:37 -161.638099 0.012596 BFGS: 7793 23:15:38 -161.638173 0.012131 BFGS: 7794 23:15:38 -161.640375 0.088162 BFGS: 7795 23:15:39 -161.638249 0.011654 BFGS: 7796 23:15:39 -161.643562 0.065255 BFGS: 7797 23:15:40 -161.638258 0.011593 BFGS: 7798 23:15:40 -161.638266 0.011539 BFGS: 7799 23:15:40 -161.639706 0.091850 BFGS: 7800 23:15:41 -161.643432 0.067171 BFGS: 7801 23:15:41 -161.637640 0.015472 BFGS: 7802 23:15:42 -161.637787 0.014506 BFGS: 7803 23:15:42 -161.642734 0.073802 BFGS: 7804 23:15:42 -161.637910 0.013748 BFGS: 7805 23:15:43 -161.638004 0.013177 BFGS: 7806 23:15:43 -161.641521 0.081734 BFGS: 7807 23:15:44 -161.638098 0.012596 BFGS: 7808 23:15:44 -161.638173 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-161.638257 0.011595 BFGS: 7858 23:16:04 -161.638265 0.011541 BFGS: 7859 23:16:04 -161.639714 0.091799 BFGS: 7860 23:16:05 -161.643438 0.067107 BFGS: 7861 23:16:05 -161.637640 0.015458 BFGS: 7862 23:16:06 -161.637786 0.014496 BFGS: 7863 23:16:07 -161.642741 0.073754 BFGS: 7864 23:16:08 -161.637909 0.013742 BFGS: 7865 23:16:08 -161.638003 0.013173 BFGS: 7866 23:16:09 -161.641529 0.081684 BFGS: 7867 23:16:09 -161.638097 0.012594 BFGS: 7868 23:16:10 -161.638172 0.012131 BFGS: 7869 23:16:10 -161.640385 0.088096 BFGS: 7870 23:16:10 -161.638248 0.011656 BFGS: 7871 23:16:11 -161.643569 0.065144 BFGS: 7872 23:16:11 -161.638257 0.011595 BFGS: 7873 23:16:11 -161.638265 0.011542 BFGS: 7874 23:16:11 -161.639716 0.091786 BFGS: 7875 23:16:11 -161.643439 0.067091 BFGS: 7876 23:16:12 -161.637640 0.015454 BFGS: 7877 23:16:12 -161.637786 0.014494 BFGS: 7878 23:16:13 -161.642742 0.073742 BFGS: 7879 23:16:13 -161.637909 0.013740 BFGS: 7880 23:16:14 -161.638002 0.013172 BFGS: 7881 23:16:15 -161.641531 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-161.641554 0.081513 BFGS: 8077 23:17:44 -161.638094 0.012589 BFGS: 8078 23:17:45 -161.638168 0.012131 BFGS: 8079 23:17:45 -161.640413 0.087917 BFGS: 8080 23:17:46 -161.638244 0.011663 BFGS: 8081 23:17:46 -161.643586 0.064841 BFGS: 8082 23:17:46 -161.638254 0.011602 BFGS: 8083 23:17:47 -161.638262 0.011549 BFGS: 8084 23:17:47 -161.639742 0.091610 BFGS: 8085 23:17:48 -161.643455 0.066876 BFGS: 8086 23:17:48 -161.637639 0.015405 BFGS: 8087 23:17:49 -161.637784 0.014461 BFGS: 8088 23:17:49 -161.642763 0.073578 BFGS: 8089 23:17:50 -161.637906 0.013718 BFGS: 8090 23:17:50 -161.637999 0.013158 BFGS: 8091 23:17:51 -161.641556 0.081501 BFGS: 8092 23:17:51 -161.638093 0.012588 BFGS: 8093 23:17:52 -161.638168 0.012131 BFGS: 8094 23:17:52 -161.640414 0.087905 BFGS: 8095 23:17:53 -161.638244 0.011663 BFGS: 8096 23:17:54 -161.643587 0.064820 BFGS: 8097 23:17:54 -161.638253 0.011603 BFGS: 8098 23:17:54 -161.638261 0.011549 BFGS: 8099 23:17:55 -161.639744 0.091598 BFGS: 8100 23:17:55 -161.643457 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-161.643612 0.064357 BFGS: 8442 23:20:39 -161.638249 0.011613 BFGS: 8443 23:20:39 -161.638257 0.011561 BFGS: 8444 23:20:40 -161.639782 0.091329 BFGS: 8445 23:20:41 -161.643480 0.066547 BFGS: 8446 23:20:41 -161.637637 0.015314 BFGS: 8447 23:20:42 -161.637780 0.014398 BFGS: 8448 23:20:43 -161.642793 0.073324 BFGS: 8449 23:20:43 -161.637901 0.013676 BFGS: 8450 23:20:43 -161.637993 0.013130 BFGS: 8451 23:20:44 -161.641594 0.081232 BFGS: 8452 23:20:44 -161.638088 0.012576 BFGS: 8453 23:20:45 -161.638163 0.012130 BFGS: 8454 23:20:45 -161.640456 0.087621 BFGS: 8455 23:20:46 -161.638239 0.011674 BFGS: 8456 23:20:46 -161.643613 0.064338 BFGS: 8457 23:20:46 -161.638249 0.011614 BFGS: 8458 23:20:46 -161.638257 0.011562 BFGS: 8459 23:20:46 -161.639783 0.091318 BFGS: 8460 23:20:46 -161.643481 0.066535 BFGS: 8461 23:20:47 -161.637637 0.015311 BFGS: 8462 23:20:47 -161.637780 0.014395 BFGS: 8463 23:20:48 -161.642794 0.073315 BFGS: 8464 23:20:48 -161.637901 0.013674 BFGS: 8465 23:20:48 -161.637993 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-161.640462 0.087577 BFGS: 8515 23:21:11 -161.638238 0.011675 BFGS: 8516 23:21:11 -161.643616 0.064264 BFGS: 8517 23:21:12 -161.638248 0.011616 BFGS: 8518 23:21:12 -161.638256 0.011564 BFGS: 8519 23:21:13 -161.639789 0.091274 BFGS: 8520 23:21:13 -161.643484 0.066486 BFGS: 8521 23:21:14 -161.637637 0.015295 BFGS: 8522 23:21:14 -161.637779 0.014384 BFGS: 8523 23:21:14 -161.642799 0.073276 BFGS: 8524 23:21:15 -161.637900 0.013667 BFGS: 8525 23:21:16 -161.637992 0.013124 BFGS: 8526 23:21:16 -161.641601 0.081180 BFGS: 8527 23:21:16 -161.638086 0.012573 BFGS: 8528 23:21:17 -161.638162 0.012130 BFGS: 8529 23:21:17 -161.640463 0.087566 BFGS: 8530 23:21:18 -161.638238 0.011676 BFGS: 8531 23:21:18 -161.643617 0.064245 BFGS: 8532 23:21:18 -161.638248 0.011616 BFGS: 8533 23:21:19 -161.638256 0.011564 BFGS: 8534 23:21:19 -161.639791 0.091263 BFGS: 8535 23:21:20 -161.643485 0.066474 BFGS: 8536 23:21:20 -161.637637 0.015291 BFGS: 8537 23:21:21 -161.637779 0.014381 BFGS: 8538 23:21:21 -161.642800 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-161.638086 0.012570 BFGS: 8588 23:21:44 -161.638161 0.012129 BFGS: 8589 23:21:45 -161.640469 0.087522 BFGS: 8590 23:21:45 -161.638237 0.011678 BFGS: 8591 23:21:45 -161.643621 0.064173 BFGS: 8592 23:21:46 -161.638247 0.011618 BFGS: 8593 23:21:46 -161.638255 0.011566 BFGS: 8594 23:21:46 -161.639796 0.091220 BFGS: 8595 23:21:47 -161.643488 0.066427 BFGS: 8596 23:21:47 -161.637637 0.015275 BFGS: 8597 23:21:48 -161.637779 0.014370 BFGS: 8598 23:21:49 -161.642804 0.073231 BFGS: 8599 23:21:49 -161.637899 0.013657 BFGS: 8600 23:21:49 -161.637991 0.013117 BFGS: 8601 23:21:50 -161.641608 0.081129 BFGS: 8602 23:21:50 -161.638085 0.012570 BFGS: 8603 23:21:50 -161.638161 0.012129 BFGS: 8604 23:21:51 -161.640471 0.087512 BFGS: 8605 23:21:51 -161.638237 0.011678 BFGS: 8606 23:21:51 -161.643622 0.064156 BFGS: 8607 23:21:51 -161.638247 0.011618 BFGS: 8608 23:21:51 -161.638255 0.011566 BFGS: 8609 23:21:51 -161.639797 0.091210 BFGS: 8610 23:21:51 -161.643489 0.066416 BFGS: 8611 23:21:51 -161.637637 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-161.637991 0.013112 BFGS: 8661 23:22:15 -161.641613 0.081090 BFGS: 8662 23:22:16 -161.638085 0.012567 BFGS: 8663 23:22:16 -161.638160 0.012129 BFGS: 8664 23:22:17 -161.640476 0.087470 BFGS: 8665 23:22:17 -161.638236 0.011679 BFGS: 8666 23:22:18 -161.643625 0.064087 BFGS: 8667 23:22:18 -161.638246 0.011620 BFGS: 8668 23:22:19 -161.638254 0.011568 BFGS: 8669 23:22:19 -161.639803 0.091169 BFGS: 8670 23:22:20 -161.643492 0.066372 BFGS: 8671 23:22:20 -161.637636 0.015255 BFGS: 8672 23:22:21 -161.637778 0.014356 BFGS: 8673 23:22:22 -161.642809 0.073186 BFGS: 8674 23:22:22 -161.637898 0.013647 BFGS: 8675 23:22:23 -161.637990 0.013111 BFGS: 8676 23:22:23 -161.641614 0.081081 BFGS: 8677 23:22:24 -161.638084 0.012567 BFGS: 8678 23:22:24 -161.638160 0.012129 BFGS: 8679 23:22:25 -161.640477 0.087460 BFGS: 8680 23:22:25 -161.638236 0.011680 BFGS: 8681 23:22:26 -161.643626 0.064070 BFGS: 8682 23:22:26 -161.638246 0.011620 BFGS: 8683 23:22:27 -161.638254 0.011569 BFGS: 8684 23:22:27 -161.639804 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-161.642813 0.073152 BFGS: 8734 23:22:54 -161.637897 0.013639 BFGS: 8735 23:22:55 -161.637990 0.013106 BFGS: 8736 23:22:55 -161.641619 0.081043 BFGS: 8737 23:22:56 -161.638084 0.012564 BFGS: 8738 23:22:56 -161.638159 0.012128 BFGS: 8739 23:22:56 -161.640483 0.087419 BFGS: 8740 23:22:56 -161.638236 0.011681 BFGS: 8741 23:22:57 -161.643629 0.064003 BFGS: 8742 23:22:57 -161.638245 0.011622 BFGS: 8743 23:22:57 -161.638254 0.011571 BFGS: 8744 23:22:58 -161.639809 0.091118 BFGS: 8745 23:22:58 -161.643496 0.066319 BFGS: 8746 23:22:58 -161.637636 0.015234 BFGS: 8747 23:22:58 -161.637778 0.014341 BFGS: 8748 23:22:59 -161.642814 0.073144 BFGS: 8749 23:22:59 -161.637897 0.013637 BFGS: 8750 23:23:00 -161.637989 0.013104 BFGS: 8751 23:23:00 -161.641620 0.081034 BFGS: 8752 23:23:01 -161.638084 0.012563 BFGS: 8753 23:23:01 -161.638159 0.012128 BFGS: 8754 23:23:01 -161.640484 0.087409 BFGS: 8755 23:23:02 -161.638235 0.011682 BFGS: 8756 23:23:02 -161.643630 0.063987 BFGS: 8757 23:23:02 -161.638245 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-161.637636 0.015218 BFGS: 8807 23:23:19 -161.637777 0.014330 BFGS: 8808 23:23:19 -161.642818 0.073112 BFGS: 8809 23:23:20 -161.637897 0.013629 BFGS: 8810 23:23:21 -161.637989 0.013099 BFGS: 8811 23:23:21 -161.641625 0.080997 BFGS: 8812 23:23:22 -161.638083 0.012560 BFGS: 8813 23:23:22 -161.638158 0.012127 BFGS: 8814 23:23:23 -161.640489 0.087370 BFGS: 8815 23:23:23 -161.638235 0.011683 BFGS: 8816 23:23:24 -161.643632 0.063924 BFGS: 8817 23:23:24 -161.638245 0.011624 BFGS: 8818 23:23:25 -161.638253 0.011573 BFGS: 8819 23:23:25 -161.639815 0.091069 BFGS: 8820 23:23:25 -161.643499 0.066269 BFGS: 8821 23:23:26 -161.637636 0.015214 BFGS: 8822 23:23:26 -161.637777 0.014327 BFGS: 8823 23:23:27 -161.642819 0.073104 BFGS: 8824 23:23:27 -161.637896 0.013627 BFGS: 8825 23:23:28 -161.637989 0.013097 BFGS: 8826 23:23:28 -161.641626 0.080988 BFGS: 8827 23:23:28 -161.638083 0.012560 BFGS: 8828 23:23:29 -161.638158 0.012127 BFGS: 8829 23:23:29 -161.640490 0.087360 BFGS: 8830 23:23:30 -161.638235 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-161.639819 0.091030 BFGS: 8880 23:23:53 -161.643502 0.066231 BFGS: 8881 23:23:53 -161.637636 0.015197 BFGS: 8882 23:23:54 -161.637777 0.014315 BFGS: 8883 23:23:55 -161.642822 0.073073 BFGS: 8884 23:23:55 -161.637896 0.013619 BFGS: 8885 23:23:56 -161.637988 0.013092 BFGS: 8886 23:23:56 -161.641630 0.080953 BFGS: 8887 23:23:57 -161.638082 0.012557 BFGS: 8888 23:23:57 -161.638157 0.012126 BFGS: 8889 23:23:57 -161.640495 0.087322 BFGS: 8890 23:23:58 -161.638234 0.011685 BFGS: 8891 23:23:58 -161.643636 0.063848 BFGS: 8892 23:23:58 -161.638244 0.011626 BFGS: 8893 23:23:59 -161.638252 0.011575 BFGS: 8894 23:23:59 -161.639820 0.091021 BFGS: 8895 23:23:59 -161.643502 0.066222 BFGS: 8896 23:24:00 -161.637636 0.015193 BFGS: 8897 23:24:00 -161.637777 0.014312 BFGS: 8898 23:24:01 -161.642823 0.073065 BFGS: 8899 23:24:01 -161.637896 0.013617 BFGS: 8900 23:24:02 -161.637988 0.013090 BFGS: 8901 23:24:02 -161.641631 0.080945 BFGS: 8902 23:24:03 -161.638082 0.012556 BFGS: 8903 23:24:03 -161.638157 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-161.638155 0.012123 BFGS: 9099 23:25:15 -161.640509 0.087196 BFGS: 9100 23:25:15 -161.638232 0.011690 BFGS: 9101 23:25:15 -161.643644 0.063658 BFGS: 9102 23:25:16 -161.638242 0.011631 BFGS: 9103 23:25:16 -161.638251 0.011581 BFGS: 9104 23:25:17 -161.639833 0.090895 BFGS: 9105 23:25:17 -161.643510 0.066106 BFGS: 9106 23:25:18 -161.637636 0.015135 BFGS: 9107 23:25:18 -161.637775 0.014270 BFGS: 9108 23:25:18 -161.642833 0.072967 BFGS: 9109 23:25:19 -161.637894 0.013587 BFGS: 9110 23:25:19 -161.637986 0.013070 BFGS: 9111 23:25:19 -161.641644 0.080831 BFGS: 9112 23:25:20 -161.638080 0.012545 BFGS: 9113 23:25:20 -161.638155 0.012123 BFGS: 9114 23:25:21 -161.640510 0.087188 BFGS: 9115 23:25:21 -161.638232 0.011690 BFGS: 9116 23:25:22 -161.643645 0.063645 BFGS: 9117 23:25:22 -161.638242 0.011632 BFGS: 9118 23:25:22 -161.638251 0.011582 BFGS: 9119 23:25:23 -161.639834 0.090887 BFGS: 9120 23:25:23 -161.643510 0.066099 BFGS: 9121 23:25:23 -161.637636 0.015130 BFGS: 9122 23:25:24 -161.637775 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-161.641648 0.080801 BFGS: 9172 23:25:43 -161.638079 0.012542 BFGS: 9173 23:25:43 -161.638154 0.012122 BFGS: 9174 23:25:43 -161.640514 0.087154 BFGS: 9175 23:25:44 -161.638232 0.011691 BFGS: 9176 23:25:44 -161.643647 0.063598 BFGS: 9177 23:25:45 -161.638242 0.011633 BFGS: 9178 23:25:45 -161.638250 0.011583 BFGS: 9179 23:25:45 -161.639837 0.090853 BFGS: 9180 23:25:46 -161.643512 0.066071 BFGS: 9181 23:25:46 -161.637636 0.015114 BFGS: 9182 23:25:46 -161.637775 0.014255 BFGS: 9183 23:25:47 -161.642837 0.072936 BFGS: 9184 23:25:47 -161.637893 0.013576 BFGS: 9185 23:25:48 -161.637985 0.013063 BFGS: 9186 23:25:48 -161.641649 0.080794 BFGS: 9187 23:25:48 -161.638079 0.012541 BFGS: 9188 23:25:49 -161.638154 0.012122 BFGS: 9189 23:25:49 -161.640515 0.087147 BFGS: 9190 23:25:49 -161.638232 0.011691 BFGS: 9191 23:25:50 -161.643647 0.063587 BFGS: 9192 23:25:50 -161.638242 0.011634 BFGS: 9193 23:25:50 -161.638250 0.011584 BFGS: 9194 23:25:51 -161.639838 0.090845 BFGS: 9195 23:25:51 -161.643513 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-161.643656 0.063375 BFGS: 9537 23:27:56 -161.638240 0.011641 BFGS: 9538 23:27:56 -161.638248 0.011593 BFGS: 9539 23:27:57 -161.639852 0.090671 BFGS: 9540 23:27:57 -161.643520 0.065941 BFGS: 9541 23:27:58 -161.637636 0.015012 BFGS: 9542 23:27:58 -161.637773 0.014181 BFGS: 9543 23:27:59 -161.642848 0.072811 BFGS: 9544 23:27:59 -161.637891 0.013524 BFGS: 9545 23:28:00 -161.637982 0.013026 BFGS: 9546 23:28:00 -161.641664 0.080638 BFGS: 9547 23:28:00 -161.638076 0.012521 BFGS: 9548 23:28:01 -161.638152 0.012115 BFGS: 9549 23:28:01 -161.640531 0.086969 BFGS: 9550 23:28:01 -161.638230 0.011698 BFGS: 9551 23:28:01 -161.643656 0.063368 BFGS: 9552 23:28:01 -161.638240 0.011642 BFGS: 9553 23:28:01 -161.638248 0.011593 BFGS: 9554 23:28:01 -161.639853 0.090664 BFGS: 9555 23:28:01 -161.643520 0.065937 BFGS: 9556 23:28:01 -161.637636 0.015008 BFGS: 9557 23:28:01 -161.637773 0.014178 BFGS: 9558 23:28:01 -161.642849 0.072807 BFGS: 9559 23:28:01 -161.637891 0.013522 BFGS: 9560 23:28:02 -161.637982 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-161.638076 0.012513 BFGS: 9683 23:28:56 -161.638151 0.012112 BFGS: 9684 23:28:56 -161.640535 0.086911 BFGS: 9685 23:28:56 -161.638229 0.011700 BFGS: 9686 23:28:56 -161.643658 0.063313 BFGS: 9687 23:28:56 -161.638239 0.011645 BFGS: 9688 23:28:57 -161.638248 0.011596 BFGS: 9689 23:28:57 -161.639856 0.090600 BFGS: 9690 23:28:57 -161.643522 0.065905 BFGS: 9691 23:28:57 -161.637636 0.014970 BFGS: 9692 23:28:57 -161.637773 0.014150 BFGS: 9693 23:28:57 -161.642852 0.072771 BFGS: 9694 23:28:57 -161.637890 0.013502 BFGS: 9695 23:28:57 -161.637982 0.013010 BFGS: 9696 23:28:57 -161.641669 0.080583 BFGS: 9697 23:28:57 -161.638076 0.012513 BFGS: 9698 23:28:57 -161.638151 0.012112 BFGS: 9699 23:28:57 -161.640536 0.086905 BFGS: 9700 23:28:58 -161.638229 0.011701 BFGS: 9701 23:28:58 -161.643658 0.063307 BFGS: 9702 23:28:58 -161.638239 0.011645 BFGS: 9703 23:28:59 -161.638248 0.011597 BFGS: 9704 23:28:59 -161.639856 0.090598 BFGS: 9705 23:28:59 -161.643522 0.065902 BFGS: 9706 23:29:00 -161.637636 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-161.637981 0.013004 BFGS: 9756 23:29:15 -161.641670 0.080563 BFGS: 9757 23:29:15 -161.638075 0.012509 BFGS: 9758 23:29:15 -161.638151 0.012111 BFGS: 9759 23:29:15 -161.640537 0.086881 BFGS: 9760 23:29:15 -161.638229 0.011702 BFGS: 9761 23:29:15 -161.643659 0.063288 BFGS: 9762 23:29:16 -161.638239 0.011646 BFGS: 9763 23:29:16 -161.638248 0.011598 BFGS: 9764 23:29:16 -161.639858 0.090573 BFGS: 9765 23:29:16 -161.643523 0.065892 BFGS: 9766 23:29:17 -161.637636 0.014949 BFGS: 9767 23:29:17 -161.637773 0.014135 BFGS: 9768 23:29:18 -161.642853 0.072753 BFGS: 9769 23:29:18 -161.637890 0.013491 BFGS: 9770 23:29:18 -161.637981 0.013002 BFGS: 9771 23:29:19 -161.641670 0.080558 BFGS: 9772 23:29:19 -161.638075 0.012508 BFGS: 9773 23:29:20 -161.638151 0.012110 BFGS: 9774 23:29:20 -161.640538 0.086875 BFGS: 9775 23:29:20 -161.638229 0.011702 BFGS: 9776 23:29:21 -161.643659 0.063284 BFGS: 9777 23:29:21 -161.638239 0.011646 BFGS: 9778 23:29:22 -161.638248 0.011599 BFGS: 9779 23:29:22 -161.639858 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-161.642854 0.072740 BFGS: 9829 23:29:38 -161.637890 0.013482 BFGS: 9830 23:29:38 -161.637981 0.012996 BFGS: 9831 23:29:38 -161.641672 0.080539 BFGS: 9832 23:29:39 -161.638075 0.012505 BFGS: 9833 23:29:39 -161.638151 0.012109 BFGS: 9834 23:29:39 -161.640539 0.086853 BFGS: 9835 23:29:40 -161.638229 0.011703 BFGS: 9836 23:29:40 -161.643660 0.063268 BFGS: 9837 23:29:41 -161.638239 0.011648 BFGS: 9838 23:29:41 -161.638248 0.011600 BFGS: 9839 23:29:42 -161.639859 0.090542 BFGS: 9840 23:29:42 -161.643523 0.065880 BFGS: 9841 23:29:43 -161.637636 0.014929 BFGS: 9842 23:29:43 -161.637773 0.014120 BFGS: 9843 23:29:44 -161.642854 0.072737 BFGS: 9844 23:29:44 -161.637890 0.013480 BFGS: 9845 23:29:45 -161.637981 0.012994 BFGS: 9846 23:29:45 -161.641672 0.080535 BFGS: 9847 23:29:45 -161.638075 0.012504 BFGS: 9848 23:29:46 -161.638151 0.012109 BFGS: 9849 23:29:46 -161.640539 0.086847 BFGS: 9850 23:29:46 -161.638229 0.011703 BFGS: 9851 23:29:47 -161.643660 0.063265 BFGS: 9852 23:29:47 -161.638239 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-161.637636 0.014912 BFGS: 9902 23:30:11 -161.637772 0.014108 BFGS: 9903 23:30:12 -161.642855 0.072725 BFGS: 9904 23:30:12 -161.637889 0.013471 BFGS: 9905 23:30:12 -161.637981 0.012988 BFGS: 9906 23:30:13 -161.641673 0.080517 BFGS: 9907 23:30:13 -161.638075 0.012500 BFGS: 9908 23:30:13 -161.638151 0.012107 BFGS: 9909 23:30:14 -161.640540 0.086825 BFGS: 9910 23:30:14 -161.638229 0.011704 BFGS: 9911 23:30:15 -161.643660 0.063252 BFGS: 9912 23:30:15 -161.638239 0.011649 BFGS: 9913 23:30:15 -161.638248 0.011602 BFGS: 9914 23:30:16 -161.639860 0.090515 BFGS: 9915 23:30:16 -161.643524 0.065871 BFGS: 9916 23:30:17 -161.637636 0.014908 BFGS: 9917 23:30:17 -161.637772 0.014105 BFGS: 9918 23:30:18 -161.642855 0.072723 BFGS: 9919 23:30:18 -161.637889 0.013469 BFGS: 9920 23:30:19 -161.637981 0.012987 BFGS: 9921 23:30:19 -161.641673 0.080513 BFGS: 9922 23:30:19 -161.638075 0.012499 BFGS: 9923 23:30:19 -161.638150 0.012107 BFGS: 9924 23:30:20 -161.640541 0.086820 BFGS: 9925 23:30:20 -161.638229 0.011704 BFGS: 9926 23:30:21 -161.643660 0.063249 BFGS: 9927 23:30:21 -161.638239 0.011650 BFGS: 9928 23:30:21 -161.638247 0.011602 BFGS: 9929 23:30:22 -161.639860 0.090509 BFGS: 9930 23:30:22 -161.643524 0.065870 BFGS: 9931 23:30:22 -161.637636 0.014904 BFGS: 9932 23:30:23 -161.637772 0.014102 BFGS: 9933 23:30:23 -161.642855 0.072720 BFGS: 9934 23:30:23 -161.637889 0.013466 BFGS: 9935 23:30:24 -161.637981 0.012985 BFGS: 9936 23:30:24 -161.641673 0.080509 BFGS: 9937 23:30:25 -161.638075 0.012498 BFGS: 9938 23:30:25 -161.638150 0.012107 BFGS: 9939 23:30:26 -161.640541 0.086815 BFGS: 9940 23:30:26 -161.638229 0.011705 BFGS: 9941 23:30:27 -161.643660 0.063247 BFGS: 9942 23:30:27 -161.638239 0.011650 BFGS: 9943 23:30:28 -161.638247 0.011603 BFGS: 9944 23:30:28 -161.639860 0.090504 BFGS: 9945 23:30:29 -161.643524 0.065869 BFGS: 9946 23:30:29 -161.637636 0.014900 BFGS: 9947 23:30:30 -161.637772 0.014099 BFGS: 9948 23:30:30 -161.642855 0.072717 BFGS: 9949 23:30:31 -161.637889 0.013464 BFGS: 9950 23:30:31 -161.637981 0.012984 BFGS: 9951 23:30:32 -161.641674 0.080504 BFGS: 9952 23:30:32 -161.638075 0.012498 BFGS: 9953 23:30:33 -161.638150 0.012106 BFGS: 9954 23:30:33 -161.640541 0.086810 BFGS: 9955 23:30:33 -161.638229 0.011705 BFGS: 9956 23:30:34 -161.643660 0.063245 BFGS: 9957 23:30:34 -161.638239 0.011650 BFGS: 9958 23:30:34 -161.638247 0.011603 BFGS: 9959 23:30:34 -161.639860 0.090497 BFGS: 9960 23:30:34 -161.643524 0.065867 BFGS: 9961 23:30:34 -161.637636 0.014896 BFGS: 9962 23:30:34 -161.637772 0.014096 BFGS: 9963 23:30:35 -161.642855 0.072715 BFGS: 9964 23:30:35 -161.637889 0.013462 BFGS: 9965 23:30:35 -161.637980 0.012982 BFGS: 9966 23:30:35 -161.641674 0.080501 BFGS: 9967 23:30:35 -161.638075 0.012497 BFGS: 9968 23:30:35 -161.638150 0.012106 BFGS: 9969 23:30:35 -161.640541 0.086804 BFGS: 9970 23:30:35 -161.638229 0.011705 BFGS: 9971 23:30:35 -161.643660 0.063242 BFGS: 9972 23:30:35 -161.638239 0.011650 BFGS: 9973 23:30:36 -161.638247 0.011604 BFGS: 9974 23:30:36 -161.639860 0.090493 BFGS: 9975 23:30:36 -161.643524 0.065866 BFGS: 9976 23:30:36 -161.637636 0.014892 BFGS: 9977 23:30:37 -161.637772 0.014093 BFGS: 9978 23:30:37 -161.642856 0.072712 BFGS: 9979 23:30:38 -161.637889 0.013460 BFGS: 9980 23:30:38 -161.637980 0.012980 BFGS: 9981 23:30:38 -161.641674 0.080496 BFGS: 9982 23:30:39 -161.638074 0.012496 BFGS: 9983 23:30:39 -161.638150 0.012106 BFGS: 9984 23:30:40 -161.640541 0.086799 BFGS: 9985 23:30:40 -161.638229 0.011705 BFGS: 9986 23:30:41 -161.643661 0.063240 BFGS: 9987 23:30:41 -161.638239 0.011651 BFGS: 9988 23:30:42 -161.638247 0.011604 BFGS: 9989 23:30:43 -161.639860 0.090487 BFGS: 9990 23:30:43 -161.643524 0.065865 BFGS: 9991 23:30:44 -161.637636 0.014888 BFGS: 9992 23:30:45 -161.637772 0.014090 BFGS: 9993 23:30:46 -161.642856 0.072710 BFGS: 9994 23:30:46 -161.637889 0.013458 BFGS: 9995 23:30:47 -161.637980 0.012979 BFGS: 9996 23:30:47 -161.641674 0.080492 BFGS: 9997 23:30:47 -161.638074 0.012495 BFGS: 9998 23:30:48 -161.638150 0.012105 BFGS: 9999 23:30:48 -161.640542 0.086795 BFGS: 10000 23:30:49 -161.638229 0.011706 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.008480704195304637 eV/Angstrom Maximum stress component: 0.00015307059224035102 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O'] basis = [[2.25159763e-31 3.49169222e-01 7.83947910e-01] [0.00000000e+00 6.50830778e-01 7.83947910e-01] [5.00000000e-01 8.49169222e-01 2.16052090e-01] [5.00000000e-01 1.50830778e-01 2.16052090e-01] [6.80380232e-01 1.57012602e-16 8.80246798e-01] [3.19619768e-01 1.57012602e-16 8.80246798e-01] [8.19619768e-01 5.00000000e-01 1.19753202e-01] [1.80380232e-01 5.00000000e-01 1.19753202e-01] [3.82259230e-30 2.42333363e-01 8.94469148e-01] [0.00000000e+00 7.57666637e-01 8.94469148e-01] [5.00000000e-01 7.42333363e-01 1.05530852e-01] [5.00000000e-01 2.57666637e-01 1.05530852e-01] [8.09236165e-01 1.57012602e-16 9.89720583e-01] [1.90763835e-01 1.57012602e-16 9.89720583e-01] [6.90763835e-01 5.00000000e-01 1.02794174e-02] [3.09236165e-01 5.00000000e-01 1.02794174e-02] [8.13723346e-01 3.97430502e-01 2.39800651e-01] [1.86276654e-01 6.02569498e-01 2.39800651e-01] [6.86276654e-01 8.97430502e-01 7.60199349e-01] [3.13723346e-01 1.02569498e-01 7.60199349e-01] [6.86276654e-01 1.02569498e-01 7.60199349e-01] [3.13723346e-01 8.97430502e-01 7.60199349e-01] [8.13723346e-01 6.02569498e-01 2.39800651e-01] [1.86276654e-01 3.97430502e-01 2.39800651e-01] [8.76893315e-01 3.43130139e-01 6.63882800e-01] [1.23106685e-01 6.56869861e-01 6.63882800e-01] [6.23106685e-01 8.43130139e-01 3.36117200e-01] [3.76893315e-01 1.56869861e-01 3.36117200e-01] [6.23106685e-01 1.56869861e-01 3.36117200e-01] [3.76893315e-01 8.43130139e-01 3.36117200e-01] [8.76893315e-01 6.56869861e-01 6.63882800e-01] [1.23106685e-01 3.43130139e-01 6.63882800e-01] [0.00000000e+00 1.57012602e-16 4.65380693e-01] [5.00000000e-01 5.00000000e-01 5.34619307e-01] [0.00000000e+00 5.00000000e-01 9.51444422e-01] [5.00000000e-01 1.57012602e-16 4.85555778e-02] [0.00000000e+00 1.26621642e-01 3.37753307e-01] [2.79294619e-30 8.73378358e-01 3.37753307e-01] [5.00000000e-01 6.26621642e-01 6.62246693e-01] [5.00000000e-01 3.73378358e-01 6.62246693e-01]] cellpar = Cell([7.1514962053843805, 8.589979200557536, 5.427672374797345]) forces = [[ 0.00000000e+00 -8.16976192e-03 -8.48070420e-03] [ 0.00000000e+00 8.16976192e-03 -8.48070420e-03] [ 0.00000000e+00 -8.16976192e-03 8.48070420e-03] [ 0.00000000e+00 8.16976192e-03 8.48070420e-03] [ 6.43540110e-05 0.00000000e+00 -1.14340272e-04] [-6.43540110e-05 0.00000000e+00 -1.14340272e-04] [-6.43540110e-05 0.00000000e+00 1.14340272e-04] [ 6.43540110e-05 0.00000000e+00 1.14340272e-04] [ 0.00000000e+00 -3.41780843e-04 2.15694294e-04] [ 0.00000000e+00 3.41780843e-04 2.15694294e-04] [ 0.00000000e+00 -3.41780843e-04 -2.15694294e-04] [ 0.00000000e+00 3.41780843e-04 -2.15694294e-04] [ 9.15133917e-06 0.00000000e+00 1.35832820e-05] [-9.15133917e-06 0.00000000e+00 1.35832820e-05] [-9.15133917e-06 0.00000000e+00 -1.35832820e-05] [ 9.15133917e-06 0.00000000e+00 -1.35832820e-05] [ 1.84274457e-06 -1.55912202e-07 3.54936755e-06] [-1.84274457e-06 1.55912202e-07 3.54936755e-06] [-1.84274457e-06 -1.55912202e-07 -3.54936755e-06] [ 1.84274457e-06 1.55912202e-07 -3.54936755e-06] [-1.84274457e-06 1.55912202e-07 -3.54936755e-06] [ 1.84274457e-06 -1.55912202e-07 -3.54936755e-06] [ 1.84274457e-06 1.55912202e-07 3.54936755e-06] [-1.84274457e-06 -1.55912202e-07 3.54936755e-06] [-3.40067726e-04 -3.16146156e-05 -2.16218518e-04] [ 3.40067726e-04 3.16146156e-05 -2.16218518e-04] [ 3.40067726e-04 -3.16146156e-05 2.16218518e-04] [-3.40067726e-04 3.16146156e-05 2.16218518e-04] [ 3.40067726e-04 3.16146156e-05 2.16218518e-04] [-3.40067726e-04 -3.16146156e-05 2.16218518e-04] [-3.40067726e-04 3.16146156e-05 -2.16218518e-04] [ 3.40067726e-04 -3.16146156e-05 -2.16218518e-04] [ 0.00000000e+00 0.00000000e+00 8.15504659e-05] [ 0.00000000e+00 0.00000000e+00 -8.15504659e-05] [ 0.00000000e+00 0.00000000e+00 4.98721657e-03] [ 0.00000000e+00 0.00000000e+00 -4.98721657e-03] [ 0.00000000e+00 4.82552965e-03 6.03577064e-03] [ 0.00000000e+00 -4.82552965e-03 6.03577064e-03] [ 0.00000000e+00 4.82552965e-03 -6.03577064e-03] [ 0.00000000e+00 -4.82552965e-03 -6.03577064e-03]] stress = [-2.04389867e-05 5.07731046e-05 1.53070592e-04 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -4.001206837926968 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0