element(s): ['H', 'N', 'O'] AFLOW prototype label: A4B2C3_oP72_56_4e_cde_cd2e Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.0824', '0.99703058', '1.2400525', '0.013900693', '0.14238145', '0.98868389', '0.860206', '0.055287547', '0.94468342', '0.17927352', '0.89536165', '0.079947238', '0.20087739', '0.90501958', '0.9036304', '0.29304731', '0.041904719', '0.060369034', '0.31986719', '0.97508682', '0.99680853', '0.2481071', '0.11920312', '0.28853587', '0.9533161', '0.78538817', '0.11800799', '0.95063541'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'N', 'N', 'N', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.05528755 0.94468342 0.17927352] [0.89536165 0.07994724 0.20087739] [0.90501958 0.9036304 0.29304731] [0.04190472 0.06036903 0.31986719] [0.25 0.25 0.01390069] [0.25 0.75 0.98868389] [0.97508682 0.99680853 0.2481071 ] [0.25 0.25 0.14238145] [0.25 0.75 0.860206 ] [0.11920312 0.28853587 0.9533161 ] [0.78538817 0.11800799 0.95063541]] spacegroup = 56 cell = [[8.0824, 0, 0], [0, 8.0584, 0], [0, 0, 10.0226]] ========================================= Step Time Energy fmax BFGS: 0 17:00:58 -353.981658 73.910465 BFGS: 1 17:00:59 -399.179016 35.233400 BFGS: 2 17:00:59 -407.110973 25.299638 BFGS: 3 17:01:00 -405.261555 22.758119 BFGS: 4 17:01:00 -411.794578 22.068177 BFGS: 5 17:01:01 -406.982126 16.937741 BFGS: 6 17:01:01 -416.033008 5.191740 BFGS: 7 17:01:02 -412.424002 29.560849 BFGS: 8 17:01:02 -409.744135 38.765822 BFGS: 9 17:01:03 -409.669838 27.836980 BFGS: 10 17:01:04 -403.263015 38.448732 BFGS: 11 17:01:05 -410.540584 29.574496 BFGS: 12 17:01:05 -413.132376 21.901570 BFGS: 13 17:01:06 -416.080514 5.964132 BFGS: 14 17:01:07 -416.879081 3.195970 BFGS: 15 17:01:07 -417.009659 4.760499 BFGS: 16 17:01:08 -417.587042 1.241391 BFGS: 17 17:01:09 -417.820007 1.269912 BFGS: 18 17:01:10 -418.195516 1.964647 BFGS: 19 17:01:10 -418.575180 2.888031 BFGS: 20 17:01:11 -418.933040 4.149092 BFGS: 21 17:01:11 -419.242810 5.037607 BFGS: 22 17:01:12 -419.814064 2.545600 BFGS: 23 17:01:12 -420.240434 2.608862 BFGS: 24 17:01:13 -420.668571 2.644252 BFGS: 25 17:01:14 -421.111814 2.670526 BFGS: 26 17:01:15 -421.565450 2.678527 BFGS: 27 17:01:16 -422.027275 2.688816 BFGS: 28 17:01:17 -422.497406 2.701138 BFGS: 29 17:01:18 -422.976471 2.715488 BFGS: 30 17:01:18 -423.464808 2.734036 BFGS: 31 17:01:19 -423.961583 2.755143 BFGS: 32 17:01:20 -424.467377 2.778890 BFGS: 33 17:01:20 -424.982574 2.805366 BFGS: 34 17:01:21 -425.507644 2.834532 BFGS: 35 17:01:21 -426.043561 2.866222 BFGS: 36 17:01:22 -426.590811 2.900311 BFGS: 37 17:01:23 -427.150984 2.935840 BFGS: 38 17:01:23 -427.724847 2.971934 BFGS: 39 17:01:24 -428.311985 3.013675 BFGS: 40 17:01:24 -428.913658 3.058268 BFGS: 41 17:01:25 -429.531755 3.106012 BFGS: 42 17:01:26 -430.168910 3.157322 BFGS: 43 17:01:27 -430.828862 3.213033 BFGS: 44 17:01:28 -431.517153 3.274235 BFGS: 45 17:01:29 -432.242394 3.342499 BFGS: 46 17:01:29 -433.018267 3.419955 BFGS: 47 17:01:30 -433.865426 3.509342 BFGS: 48 17:01:31 -434.815409 3.613943 BFGS: 49 17:01:31 -435.916364 3.736134 BFGS: 50 17:01:32 -437.227357 3.881741 BFGS: 51 17:01:33 -438.817417 4.062438 BFGS: 52 17:01:33 -440.761816 4.290764 BFGS: 53 17:01:34 -443.136501 4.801179 BFGS: 54 17:01:34 -446.018944 5.552290 BFGS: 55 17:01:35 -449.469960 6.321599 BFGS: 56 17:01:36 -453.475193 6.819380 BFGS: 57 17:01:37 -457.772560 6.497076 BFGS: 58 17:01:37 -461.695502 6.486310 BFGS: 59 17:01:38 -464.162328 6.672480 BFGS: 60 17:01:38 -465.821683 7.862395 BFGS: 61 17:01:39 -467.303024 9.114011 BFGS: 62 17:01:40 -468.728144 9.796309 BFGS: 63 17:01:40 -470.128852 10.204450 BFGS: 64 17:01:41 -471.520340 10.507859 BFGS: 65 17:01:41 -472.917590 10.783904 BFGS: 66 17:01:42 -474.337100 11.090471 BFGS: 67 17:01:42 -475.786631 11.438043 BFGS: 68 17:01:43 -477.261263 11.799391 BFGS: 69 17:01:44 -478.662616 11.946512 BFGS: 70 17:01:44 -479.893712 11.988068 BFGS: 71 17:01:45 -481.068216 11.807446 BFGS: 72 17:01:45 -482.277481 11.659388 BFGS: 73 17:01:46 -483.462430 11.643889 BFGS: 74 17:01:47 -484.661215 11.721242 BFGS: 75 17:01:47 -485.873684 11.770907 BFGS: 76 17:01:48 -486.950713 11.055719 BFGS: 77 17:01:48 -490.470596 11.400978 BFGS: 78 17:01:48 -494.582278 11.070161 BFGS: 79 17:01:49 -496.713084 8.504562 BFGS: 80 17:01:50 -498.122616 3.971359 BFGS: 81 17:01:51 -499.143650 5.094310 BFGS: 82 17:01:52 -500.293646 8.206199 BFGS: 83 17:01:53 -501.421864 10.897862 BFGS: 84 17:01:54 -502.524354 13.394244 BFGS: 85 17:01:55 -503.591155 15.675784 BFGS: 86 17:01:56 -504.636906 17.790419 BFGS: 87 17:01:57 -505.691960 19.789663 BFGS: 88 17:01:58 -506.699544 21.511907 BFGS: 89 17:01:59 -507.598988 23.010002 BFGS: 90 17:02:00 -508.385153 24.356136 BFGS: 91 17:02:01 -509.125937 25.548275 BFGS: 92 17:02:02 -509.996774 26.611400 BFGS: 93 17:02:02 -511.798351 27.693418 BFGS: 94 17:02:03 -518.199061 27.906876 BFGS: 95 17:02:04 -527.058588 27.487903 BFGS: 96 17:02:05 -529.894685 28.588998 BFGS: 97 17:02:05 -534.202594 25.831155 BFGS: 98 17:02:06 -536.190132 25.449191 BFGS: 99 17:02:07 -538.297043 25.132319 BFGS: 100 17:02:07 -540.402340 24.695144 BFGS: 101 17:02:08 -542.961757 24.894118 BFGS: 102 17:02:09 -546.475472 24.304710 BFGS: 103 17:02:10 -550.475405 24.568507 BFGS: 104 17:02:11 -554.033608 27.095928 BFGS: 105 17:02:12 -558.454694 32.565722 BFGS: 106 17:02:13 -564.178567 36.695020 BFGS: 107 17:02:14 -570.327755 41.133466 BFGS: 108 17:02:15 -576.584920 43.394869 BFGS: 109 17:02:15 -582.515644 43.394081 BFGS: 110 17:02:16 -588.680445 40.459440 BFGS: 111 17:02:17 -594.635686 37.026893 BFGS: 112 17:02:18 -600.646561 32.974860 BFGS: 113 17:02:18 -606.592759 28.729237 BFGS: 114 17:02:19 -611.620678 28.015044 BFGS: 115 17:02:20 -616.662034 27.334658 BFGS: 116 17:02:20 -621.632221 26.932869 BFGS: 117 17:02:20 -626.579634 30.581988 BFGS: 118 17:02:21 -631.400563 37.146289 BFGS: 119 17:02:22 -635.963349 42.567331 BFGS: 120 17:02:23 -640.307873 46.198269 BFGS: 121 17:02:23 -644.633229 48.271871 BFGS: 122 17:02:24 -648.954772 49.296365 BFGS: 123 17:02:24 -653.492214 49.192315 BFGS: 124 17:02:26 -658.244230 47.968987 BFGS: 125 17:02:27 -663.098769 45.585474 BFGS: 126 17:02:27 -667.903331 42.086071 BFGS: 127 17:02:27 -672.209643 37.828951 BFGS: 128 17:02:28 -676.351430 32.901992 BFGS: 129 17:02:28 -681.092724 31.928720 BFGS: 130 17:02:29 -685.744089 31.399959 BFGS: 131 17:02:29 -691.075878 32.178433 BFGS: 132 17:02:29 -695.756631 30.060150 BFGS: 133 17:02:30 -701.798631 27.195831 BFGS: 134 17:02:31 -708.460777 20.778359 BFGS: 135 17:02:31 -712.677742 20.526362 BFGS: 136 17:02:32 -716.053671 16.243161 BFGS: 137 17:02:32 -718.422557 15.369045 BFGS: 138 17:02:33 -720.887048 14.537492 BFGS: 139 17:02:34 -723.711100 13.436602 BFGS: 140 17:02:34 -726.990490 12.137770 BFGS: 141 17:02:35 -730.041337 12.800960 BFGS: 142 17:02:35 -732.910418 13.255780 BFGS: 143 17:02:36 -735.739056 13.681824 BFGS: 144 17:02:36 -738.494701 13.878858 BFGS: 145 17:02:37 -741.268478 13.957617 BFGS: 146 17:02:38 -744.023638 13.893217 BFGS: 147 17:02:38 -746.836998 14.589068 BFGS: 148 17:02:39 -749.689346 15.179801 BFGS: 149 17:02:39 -752.643733 16.133661 BFGS: 150 17:02:40 -755.671565 17.827120 BFGS: 151 17:02:40 -758.904410 19.465192 BFGS: 152 17:02:41 -762.198442 20.989432 BFGS: 153 17:02:42 -765.733329 23.103528 BFGS: 154 17:02:42 -768.911889 25.555929 BFGS: 155 17:02:43 -771.975451 28.234422 BFGS: 156 17:02:43 -774.921218 29.677075 BFGS: 157 17:02:44 -777.476315 31.383013 BFGS: 158 17:02:44 -779.889755 31.678174 BFGS: 159 17:02:45 -782.091134 32.243402 BFGS: 160 17:02:45 -784.343482 31.540931 BFGS: 161 17:02:46 -786.502789 31.575870 BFGS: 162 17:02:46 -788.735310 30.558650 BFGS: 163 17:02:46 -790.956551 29.949777 BFGS: 164 17:02:47 -793.190907 29.209564 BFGS: 165 17:02:47 -795.462650 28.430086 BFGS: 166 17:02:48 -797.734678 27.770232 BFGS: 167 17:02:49 -800.025240 27.929862 BFGS: 168 17:02:49 -802.303879 28.004919 BFGS: 169 17:02:50 -804.589460 28.367540 BFGS: 170 17:02:50 -806.899072 28.543667 BFGS: 171 17:02:51 -809.201592 29.065638 BFGS: 172 17:02:52 -811.615437 29.297279 BFGS: 173 17:02:52 -813.985905 29.963099 BFGS: 174 17:02:53 -816.569480 30.258033 BFGS: 175 17:02:54 -819.091641 30.975807 BFGS: 176 17:02:54 -821.843960 31.404151 BFGS: 177 17:02:55 -824.595709 32.086341 BFGS: 178 17:02:56 -827.518082 32.625297 BFGS: 179 17:02:56 -830.485456 33.293186 BFGS: 180 17:02:57 -833.566240 33.866262 BFGS: 181 17:02:58 -836.659103 34.504076 BFGS: 182 17:02:59 -839.740881 35.009327 BFGS: 183 17:03:00 -842.705487 35.582686 BFGS: 184 17:03:01 -845.512328 35.963315 BFGS: 185 17:03:02 -848.121010 36.485105 BFGS: 186 17:03:02 -850.582660 36.734600 BFGS: 187 17:03:03 -852.892361 37.198059 BFGS: 188 17:03:04 -855.113770 37.333701 BFGS: 189 17:03:04 -857.226280 37.669615 BFGS: 190 17:03:05 -859.279409 37.797541 BFGS: 191 17:03:05 -861.257771 37.947246 BFGS: 192 17:03:06 -863.191861 38.098869 BFGS: 193 17:03:07 -865.084107 38.044215 BFGS: 194 17:03:07 -866.945263 38.198201 BFGS: 195 17:03:08 -868.785554 37.926968 BFGS: 196 17:03:08 -870.601736 38.025044 BFGS: 197 17:03:09 -872.405594 37.576210 BFGS: 198 17:03:10 -874.182972 37.492371 BFGS: 199 17:03:10 -875.949769 36.939635 BFGS: 200 17:03:10 -877.687857 36.588586 BFGS: 201 17:03:12 -879.408975 35.915832 BFGS: 202 17:03:12 -881.097659 35.292810 BFGS: 203 17:03:13 -882.762233 34.442898 BFGS: 204 17:03:14 -884.380854 33.572759 BFGS: 205 17:03:15 -885.965137 32.531729 BFGS: 206 17:03:15 -887.496994 31.441877 BFGS: 207 17:03:16 -888.981830 30.224866 BFGS: 208 17:03:17 -890.404187 28.974522 BFGS: 209 17:03:17 -891.774515 27.642548 BFGS: 210 17:03:18 -893.078066 26.322708 BFGS: 211 17:03:19 -894.331790 24.955288 BFGS: 212 17:03:20 -895.519273 23.652850 BFGS: 213 17:03:20 -896.664776 22.315950 BFGS: 214 17:03:20 -897.746834 21.093228 BFGS: 215 17:03:21 -898.797586 19.827668 BFGS: 216 17:03:21 -899.788383 18.717529 BFGS: 217 17:03:22 -900.757037 17.542777 BFGS: 218 17:03:22 -901.675021 16.531182 BFGS: 219 17:03:23 -902.571733 15.483876 BFGS: 220 17:03:24 -903.432454 14.545958 BFGS: 221 17:03:24 -904.269715 13.630533 BFGS: 222 17:03:25 -905.086517 12.740528 BFGS: 223 17:03:25 -905.876950 11.947147 BFGS: 224 17:03:26 -906.659483 11.097910 BFGS: 225 17:03:27 -907.415789 10.384436 BFGS: 226 17:03:28 -908.166907 9.611612 BFGS: 227 17:03:28 -908.898509 8.942443 BFGS: 228 17:03:29 -909.623393 8.352877 BFGS: 229 17:03:30 -910.336266 8.038052 BFGS: 230 17:03:30 -911.043117 7.723521 BFGS: 231 17:03:31 -911.741889 7.422704 BFGS: 232 17:03:32 -912.435183 7.129503 BFGS: 233 17:03:33 -913.122593 6.842548 BFGS: 234 17:03:33 -913.805831 6.560199 BFGS: 235 17:03:34 -914.484967 6.286313 BFGS: 236 17:03:35 -915.161350 6.285779 BFGS: 237 17:03:35 -915.835371 6.288417 BFGS: 238 17:03:36 -916.508365 6.319390 BFGS: 239 17:03:37 -917.181098 6.353245 BFGS: 240 17:03:38 -917.855198 6.422005 BFGS: 241 17:03:39 -918.531985 6.697950 BFGS: 242 17:03:40 -919.213231 6.969566 BFGS: 243 17:03:41 -919.900630 7.232466 BFGS: 244 17:03:41 -920.596228 7.488233 BFGS: 245 17:03:41 -921.298412 7.739830 BFGS: 246 17:03:42 -922.009695 7.980268 BFGS: 247 17:03:42 -922.726094 8.213069 BFGS: 248 17:03:43 -923.447471 8.439434 BFGS: 249 17:03:43 -924.169339 8.659217 BFGS: 250 17:03:43 -924.890589 8.873441 BFGS: 251 17:03:44 -925.606822 9.081723 BFGS: 252 17:03:44 -926.316218 9.285202 BFGS: 253 17:03:44 -927.014814 9.483640 BFGS: 254 17:03:45 -927.699583 9.679037 BFGS: 255 17:03:45 -928.368159 9.870210 BFGS: 256 17:03:45 -929.015627 10.060899 BFGS: 257 17:03:46 -929.642774 10.248618 BFGS: 258 17:03:46 -930.249438 10.438365 BFGS: 259 17:03:47 -930.843998 10.631256 BFGS: 260 17:03:47 -931.427207 10.832214 BFGS: 261 17:03:47 -932.006780 11.034049 BFGS: 262 17:03:48 -932.585068 11.237078 BFGS: 263 17:03:48 -933.163944 11.444130 BFGS: 264 17:03:49 -933.742468 11.654874 BFGS: 265 17:03:49 -934.325479 11.868501 BFGS: 266 17:03:50 -934.916962 12.084144 BFGS: 267 17:03:50 -935.522562 12.302704 BFGS: 268 17:03:50 -936.147355 12.522269 BFGS: 269 17:03:51 -936.794192 12.739533 BFGS: 270 17:03:52 -937.460295 12.960129 BFGS: 271 17:03:52 -938.143335 13.175035 BFGS: 272 17:03:53 -938.840786 13.391548 BFGS: 273 17:03:53 -939.552639 13.601933 BFGS: 274 17:03:53 -940.272096 13.810716 BFGS: 275 17:03:54 -940.995622 14.010609 BFGS: 276 17:03:54 -941.720743 14.206988 BFGS: 277 17:03:55 -942.444399 14.393578 BFGS: 278 17:03:55 -943.163965 14.575250 BFGS: 279 17:03:56 -943.876144 14.745595 BFGS: 280 17:03:57 -944.578414 14.909457 BFGS: 281 17:03:57 -945.269109 15.061461 BFGS: 282 17:03:58 -945.951255 15.210256 BFGS: 283 17:03:58 -946.628417 15.352105 BFGS: 284 17:03:58 -947.301654 15.493975 BFGS: 285 17:03:59 -947.972310 15.632950 BFGS: 286 17:04:00 -948.640645 15.772005 BFGS: 287 17:04:00 -949.305435 15.909057 BFGS: 288 17:04:01 -949.966658 16.046763 BFGS: 289 17:04:01 -950.623462 16.181914 BFGS: 290 17:04:02 -951.275864 16.318136 BFGS: 291 17:04:02 -951.921443 16.449922 BFGS: 292 17:04:02 -952.562951 16.585562 BFGS: 293 17:04:03 -953.199653 16.715824 BFGS: 294 17:04:03 -953.829273 16.847798 BFGS: 295 17:04:03 -954.446449 16.974233 BFGS: 296 17:04:03 -955.066869 17.109435 BFGS: 297 17:04:04 -955.684125 17.232901 BFGS: 298 17:04:04 -956.295863 17.368142 BFGS: 299 17:04:05 -956.901381 17.490453 BFGS: 300 17:04:05 -957.501476 17.623584 BFGS: 301 17:04:06 -958.095182 17.744190 BFGS: 302 17:04:06 -958.683890 17.874628 BFGS: 303 17:04:06 -959.266470 17.993803 BFGS: 304 17:04:07 -959.844280 18.121104 BFGS: 305 17:04:07 -960.416310 18.238932 BFGS: 306 17:04:08 -960.983706 18.362842 BFGS: 307 17:04:08 -961.545727 18.479104 BFGS: 308 17:04:08 -962.096796 18.593354 BFGS: 309 17:04:09 -962.649012 18.710667 BFGS: 310 17:04:09 -963.199889 18.824114 BFGS: 311 17:04:09 -963.746215 18.938833 BFGS: 312 17:04:10 -964.288362 19.050819 BFGS: 313 17:04:11 -964.824562 19.161081 BFGS: 314 17:04:11 -965.356545 19.272301 BFGS: 315 17:04:12 -965.885214 19.378935 BFGS: 316 17:04:13 -966.410038 19.486366 BFGS: 317 17:04:13 -966.930902 19.590359 BFGS: 318 17:04:14 -967.447849 19.694485 BFGS: 319 17:04:14 -967.960796 19.795596 BFGS: 320 17:04:15 -968.470129 19.900845 BFGS: 321 17:04:15 -968.967839 19.995082 BFGS: 322 17:04:16 -969.467280 20.093873 BFGS: 323 17:04:16 -969.967109 20.186662 BFGS: 324 17:04:17 -970.465455 20.282535 BFGS: 325 17:04:18 -970.960769 20.373626 BFGS: 326 17:04:18 -971.452383 20.465217 BFGS: 327 17:04:19 -971.940734 20.553638 BFGS: 328 17:04:20 -972.425975 20.641582 BFGS: 329 17:04:21 -972.908419 20.727118 BFGS: 330 17:04:22 -973.388298 20.811791 BFGS: 331 17:04:23 -973.865824 20.894457 BFGS: 332 17:04:23 -974.341227 20.976104 BFGS: 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17:07:31 -1243.233045 23.629507 BFGS: 715 17:07:32 -1244.134346 23.704175 BFGS: 716 17:07:32 -1245.035024 23.775724 BFGS: 717 17:07:33 -1245.935443 23.845729 BFGS: 718 17:07:34 -1246.836231 23.911997 BFGS: 719 17:07:34 -1247.739565 23.976155 BFGS: 720 17:07:35 -1248.644880 24.040116 BFGS: 721 17:07:36 -1249.553002 24.099117 BFGS: 722 17:07:36 -1250.463519 24.156798 BFGS: 723 17:07:37 -1251.377677 24.214768 BFGS: 724 17:07:38 -1252.293994 24.269510 BFGS: 725 17:07:38 -1253.212265 24.322437 BFGS: 726 17:07:38 -1254.132019 24.377268 BFGS: 727 17:07:39 -1255.054311 24.426541 BFGS: 728 17:07:39 -1255.982114 24.532682 BFGS: 729 17:07:40 -1256.911468 24.809996 BFGS: 730 17:07:40 -1257.845209 25.091522 BFGS: 731 17:07:41 -1258.783111 25.369694 BFGS: 732 17:07:41 -1259.728879 25.664135 BFGS: 733 17:07:41 -1260.681321 25.948066 BFGS: 734 17:07:42 -1261.642451 26.251790 BFGS: 735 17:07:42 -1262.612780 26.529156 BFGS: 736 17:07:43 -1263.592630 26.835687 BFGS: 737 17:07:43 -1264.586148 27.112644 BFGS: 738 17:07:44 -1265.590825 27.441693 BFGS: 739 17:07:44 -1266.613913 27.687128 BFGS: 740 17:07:45 -1267.647924 28.101606 BFGS: 741 17:07:45 -1268.669242 28.707196 BFGS: 742 17:07:46 -1269.656643 28.966447 BFGS: 743 17:07:46 -1270.614594 29.240682 BFGS: 744 17:07:47 -1271.534620 29.493429 BFGS: 745 17:07:47 -1272.433701 29.744512 BFGS: 746 17:07:48 -1273.285358 29.969762 BFGS: 747 17:07:48 -1274.107824 30.185873 BFGS: 748 17:07:49 -1274.899056 30.389813 BFGS: 749 17:07:49 -1275.652878 30.577750 BFGS: 750 17:07:49 -1276.374768 30.756180 BFGS: 751 17:07:50 -1277.068615 30.924905 BFGS: 752 17:07:50 -1277.737738 31.084771 BFGS: 753 17:07:50 -1278.385126 31.230363 BFGS: 754 17:07:51 -1279.018069 31.377966 BFGS: 755 17:07:51 -1279.630613 31.517485 BFGS: 756 17:07:52 -1280.225990 31.650462 BFGS: 757 17:07:52 -1280.846229 31.797171 BFGS: 758 17:07:53 -1281.456678 31.933060 BFGS: 759 17:07:53 -1282.064286 32.066582 BFGS: 760 17:07:53 -1282.925287 32.342336 BFGS: 761 17:07:54 -1283.767935 32.579516 BFGS: 762 17:07:54 -1284.723965 32.852127 BFGS: 763 17:07:55 -1285.795090 33.143194 BFGS: 764 17:07:55 -1286.821282 33.421794 BFGS: 765 17:07:56 -1287.765082 33.684923 BFGS: 766 17:07:56 -1288.668812 33.930634 BFGS: 767 17:07:56 -1289.608714 34.159361 BFGS: 768 17:07:57 -1290.554243 34.380982 BFGS: 769 17:07:57 -1291.517637 34.595320 BFGS: 770 17:07:58 -1292.497151 34.804213 BFGS: 771 17:07:58 -1293.489028 35.019452 BFGS: 772 17:07:59 -1294.493546 35.235913 BFGS: 773 17:07:59 -1295.503055 35.454366 BFGS: 774 17:07:59 -1296.516165 35.675961 BFGS: 775 17:08:00 -1297.556088 35.892367 BFGS: 776 17:08:00 -1298.583005 36.119902 BFGS: 777 17:08:01 -1299.624529 36.340957 BFGS: 778 17:08:01 -1300.681277 36.626693 BFGS: 779 17:08:01 -1301.744800 37.039389 BFGS: 780 17:08:01 -1302.847255 37.425560 BFGS: 781 17:08:02 -1303.946685 37.827787 BFGS: 782 17:08:02 -1305.043091 38.228540 BFGS: 783 17:08:02 -1306.137310 38.632546 BFGS: 784 17:08:03 -1307.229637 39.037336 BFGS: 785 17:08:03 -1308.320484 39.443211 BFGS: 786 17:08:04 -1309.410186 39.849081 BFGS: 787 17:08:04 -1310.499109 40.254418 BFGS: 788 17:08:05 -1311.588281 40.658186 BFGS: 789 17:08:05 -1312.678079 41.062300 BFGS: 790 17:08:06 -1313.767534 41.456972 BFGS: 791 17:08:06 -1314.858526 41.850304 BFGS: 792 17:08:07 -1315.950653 42.237473 BFGS: 793 17:08:07 -1317.045671 42.621245 BFGS: 794 17:08:08 -1318.143103 42.988467 BFGS: 795 17:08:08 -1319.245067 43.356395 BFGS: 796 17:08:09 -1320.348555 43.702355 BFGS: 797 17:08:09 -1321.457312 44.038853 BFGS: 798 17:08:10 -1322.568742 44.354618 BFGS: 799 17:08:10 -1323.685896 44.663809 BFGS: 800 17:08:10 -1324.808587 44.952104 BFGS: 801 17:08:11 -1325.936307 45.221329 BFGS: 802 17:08:11 -1327.071176 45.472605 BFGS: 803 17:08:11 -1328.213888 45.702719 BFGS: 804 17:08:12 -1329.363773 45.911242 BFGS: 805 17:08:12 -1330.523609 46.095177 BFGS: 806 17:08:13 -1331.693495 46.253224 BFGS: 807 17:08:13 -1332.874430 46.389858 BFGS: 808 17:08:14 -1334.063831 46.496078 BFGS: 809 17:08:14 -1335.267033 46.577971 BFGS: 810 17:08:15 -1336.482122 46.637655 BFGS: 811 17:08:15 -1337.711896 46.665974 BFGS: 812 17:08:15 -1338.956591 46.675025 BFGS: 813 17:08:16 -1340.218616 46.652878 BFGS: 814 17:08:16 -1341.499058 46.612656 BFGS: 815 17:08:17 -1342.799571 46.995361 BFGS: 816 17:08:17 -1344.053539 47.824982 BFGS: 817 17:08:18 -1345.205437 48.561811 BFGS: 818 17:08:18 -1346.273825 49.212402 BFGS: 819 17:08:19 -1347.274332 49.800216 BFGS: 820 17:08:19 -1348.217713 50.328840 BFGS: 821 17:08:20 -1349.105102 50.808625 BFGS: 822 17:08:21 -1349.953016 51.252164 BFGS: 823 17:08:21 -1350.766573 51.657371 BFGS: 824 17:08:21 -1351.549656 52.037829 BFGS: 825 17:08:22 -1352.306939 52.391405 BFGS: 826 17:08:23 -1353.041011 52.723471 BFGS: 827 17:08:23 -1353.755952 53.036089 BFGS: 828 17:08:23 -1354.452731 53.340339 BFGS: 829 17:08:24 -1355.134660 53.627153 BFGS: 830 17:08:24 -1355.803283 53.909170 BFGS: 831 17:08:25 -1356.459397 54.176919 BFGS: 832 17:08:26 -1357.106140 54.445746 BFGS: 833 17:08:26 -1357.745381 54.703343 BFGS: 834 17:08:27 -1358.378745 54.960186 BFGS: 835 17:08:28 -1359.008738 55.213202 BFGS: 836 17:08:28 -1359.633786 55.471480 BFGS: 837 17:08:29 -1360.254934 55.721271 BFGS: 838 17:08:29 -1360.876618 55.974713 BFGS: 839 17:08:30 -1361.497215 56.225961 BFGS: 840 17:08:30 -1362.115875 56.472097 BFGS: 841 17:08:31 -1362.732443 56.720291 BFGS: 842 17:08:31 -1363.347898 56.961102 BFGS: 843 17:08:31 -1363.947056 57.209142 BFGS: 844 17:08:32 -1364.550962 57.312278 BFGS: 845 17:08:32 -1365.149531 57.479411 BFGS: 846 17:08:33 -1365.750898 57.641536 BFGS: 847 17:08:33 -1366.378944 57.800297 BFGS: 848 17:08:34 -1367.318965 57.973282 BFGS: 849 17:08:34 -1368.035979 58.437454 BFGS: 850 17:08:34 -1368.809638 58.771401 BFGS: 851 17:08:35 -1369.584836 59.094835 BFGS: 852 17:08:35 -1370.363869 59.309131 BFGS: 853 17:08:36 -1371.147672 59.485268 BFGS: 854 17:08:36 -1371.936002 59.647025 BFGS: 855 17:08:36 -1372.732083 59.803297 BFGS: 856 17:08:37 -1373.544641 59.965106 BFGS: 857 17:08:37 -1374.372950 60.125920 BFGS: 858 17:08:38 -1375.217158 60.288450 BFGS: 859 17:08:38 -1376.078607 60.454367 BFGS: 860 17:08:38 -1376.963595 60.625727 BFGS: 861 17:08:39 -1377.867630 60.800664 BFGS: 862 17:08:39 -1378.793972 60.981381 BFGS: 863 17:08:39 -1379.743716 61.168778 BFGS: 864 17:08:40 -1380.723342 61.363647 BFGS: 865 17:08:40 -1381.729050 61.564924 BFGS: 866 17:08:41 -1382.763278 61.774092 BFGS: 867 17:08:41 -1383.828044 61.992188 BFGS: 868 17:08:41 -1384.926653 62.218034 BFGS: 869 17:08:42 -1386.057573 62.452972 BFGS: 870 17:08:42 -1387.226363 62.697899 BFGS: 871 17:08:43 -1388.435428 62.953367 BFGS: 872 17:08:43 -1389.682309 63.212307 BFGS: 873 17:08:43 -1390.967451 63.479080 BFGS: 874 17:08:44 -1392.292251 63.753103 BFGS: 875 17:08:44 -1393.660574 64.033003 BFGS: 876 17:08:45 -1395.072550 64.319070 BFGS: 877 17:08:45 -1396.520787 64.603397 BFGS: 878 17:08:46 -1398.010245 64.890807 BFGS: 879 17:08:46 -1399.531413 65.170845 BFGS: 880 17:08:47 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-2845.901229 23.102391 BFGS: 1621 17:13:05 -2846.874996 23.042423 BFGS: 1622 17:13:06 -2847.842947 22.974598 BFGS: 1623 17:13:06 -2848.806561 22.878134 BFGS: 1624 17:13:06 -2849.765063 22.775973 BFGS: 1625 17:13:07 -2850.721071 22.658822 BFGS: 1626 17:13:07 -2851.674328 22.527806 BFGS: 1627 17:13:07 -2852.626150 22.363850 BFGS: 1628 17:13:07 -2853.576426 22.199196 BFGS: 1629 17:13:08 -2854.531570 21.998755 BFGS: 1630 17:13:08 -2855.486019 21.819033 BFGS: 1631 17:13:08 -2856.452668 21.578901 BFGS: 1632 17:13:08 -2857.421917 21.398596 BFGS: 1633 17:13:09 -2858.410779 21.114262 BFGS: 1634 17:13:09 -2859.402899 20.914278 BFGS: 1635 17:13:09 -2860.427377 20.592482 BFGS: 1636 17:13:10 -2861.459068 20.393203 BFGS: 1637 17:13:10 -2862.536340 20.053928 BFGS: 1638 17:13:10 -2863.632448 19.819731 BFGS: 1639 17:13:10 -2864.788362 19.501391 BFGS: 1640 17:13:11 -2865.986198 19.226026 BFGS: 1641 17:13:11 -2867.262551 18.911439 BFGS: 1642 17:13:11 -2868.613826 18.636840 BFGS: 1643 17:13:11 -2870.074144 18.348671 BFGS: 1644 17:13:12 -2871.658457 18.391887 BFGS: 1645 17:13:12 -2873.429259 18.735498 BFGS: 1646 17:13:12 -2875.421584 19.081508 BFGS: 1647 17:13:13 -2877.753308 19.448546 BFGS: 1648 17:13:13 -2880.562171 19.819407 BFGS: 1649 17:13:13 -2883.093708 20.084030 BFGS: 1650 17:13:13 -2885.130188 20.189591 BFGS: 1651 17:13:14 -2887.038741 20.212657 BFGS: 1652 17:13:14 -2888.702498 20.140369 BFGS: 1653 17:13:14 -2890.372225 20.005646 BFGS: 1654 17:13:14 -2891.863014 19.808811 BFGS: 1655 17:13:15 -2893.419751 19.553728 BFGS: 1656 17:13:15 -2894.821155 19.256752 BFGS: 1657 17:13:15 -2896.316960 19.574474 BFGS: 1658 17:13:15 -2897.673247 20.350883 BFGS: 1659 17:13:16 -2898.941994 20.683767 BFGS: 1660 17:13:16 -2900.175633 21.214368 BFGS: 1661 17:13:16 -2901.354834 21.388949 BFGS: 1662 17:13:17 -2902.527299 21.719912 BFGS: 1663 17:13:17 -2903.671577 21.749221 BFGS: 1664 17:13:17 -2904.817911 21.891709 BFGS: 1665 17:13:17 -2905.949155 21.704685 BFGS: 1666 17:13:17 -2906.973943 21.624825 BFGS: 1667 17:13:18 -2907.942958 21.771601 BFGS: 1668 17:13:18 -2908.791045 21.816079 BFGS: 1669 17:13:18 -2909.617150 22.014514 BFGS: 1670 17:13:19 -2910.363291 21.966784 BFGS: 1671 17:13:19 -2911.200719 22.278804 BFGS: 1672 17:13:20 -2912.012766 22.886698 BFGS: 1673 17:13:20 -2912.937341 24.403791 BFGS: 1674 17:13:20 -2913.696675 25.287465 BFGS: 1675 17:13:20 -2914.382524 25.929711 BFGS: 1676 17:13:21 -2915.043630 26.378280 BFGS: 1677 17:13:21 -2915.682025 26.709061 BFGS: 1678 17:13:21 -2916.310117 26.956621 BFGS: 1679 17:13:22 -2916.920258 27.145237 BFGS: 1680 17:13:22 -2917.519624 27.289861 BFGS: 1681 17:13:22 -2918.101919 27.397397 BFGS: 1682 17:13:22 -2918.671901 27.483585 BFGS: 1683 17:13:23 -2919.226205 27.544992 BFGS: 1684 17:13:23 -2919.769204 27.583027 BFGS: 1685 17:13:24 -2920.298821 27.599787 BFGS: 1686 17:13:24 -2920.819756 27.597398 BFGS: 1687 17:13:24 -2921.329954 27.573315 BFGS: 1688 17:13:25 -2921.835100 27.530180 BFGS: 1689 17:13:25 -2922.332832 27.467043 BFGS: 1690 17:13:25 -2922.828071 27.393237 BFGS: 1691 17:13:25 -2923.318893 27.291176 BFGS: 1692 17:13:26 -2923.812139 27.184275 BFGS: 1693 17:13:26 -2924.304568 27.041786 BFGS: 1694 17:13:27 -2924.802267 26.898061 BFGS: 1695 17:13:27 -2925.302833 26.711215 BFGS: 1696 17:13:28 -2925.811563 26.527767 BFGS: 1697 17:13:28 -2926.324803 26.299556 BFGS: 1698 17:13:28 -2926.848745 26.076728 BFGS: 1699 17:13:29 -2927.378486 26.092228 BFGS: 1700 17:13:29 -2927.922248 26.281951 BFGS: 1701 17:13:29 -2928.475685 26.471941 BFGS: 1702 17:13:30 -2929.044179 26.628342 BFGS: 1703 17:13:30 -2929.623850 26.773305 BFGS: 1704 17:13:30 -2930.221230 26.887199 BFGS: 1705 17:13:31 -2930.829810 26.994224 BFGS: 1706 17:13:31 -2931.459342 27.073920 BFGS: 1707 17:13:31 -2932.101730 27.138126 BFGS: 1708 17:13:32 -2932.765362 27.168693 BFGS: 1709 17:13:32 -2933.447451 27.199074 BFGS: 1710 17:13:32 -2934.153650 27.179934 BFGS: 1711 17:13:32 -2934.880724 27.146096 BFGS: 1712 17:13:33 -2935.636559 27.072732 BFGS: 1713 17:13:33 -2936.418034 26.982606 BFGS: 1714 17:13:33 -2937.236523 26.851879 BFGS: 1715 17:13:34 -2938.087236 26.704320 BFGS: 1716 17:13:34 -2938.987155 26.491525 BFGS: 1717 17:13:34 -2939.919227 26.281263 BFGS: 1718 17:13:34 -2940.885322 26.012927 BFGS: 1719 17:13:35 -2941.855598 25.752323 BFGS: 1720 17:13:35 -2942.882142 25.426640 BFGS: 1721 17:13:35 -2943.930015 25.132488 BFGS: 1722 17:13:36 -2945.086781 24.792217 BFGS: 1723 17:13:36 -2946.274987 24.485871 BFGS: 1724 17:13:36 -2947.682038 24.120308 BFGS: 1725 17:13:37 -2949.138393 23.852648 BFGS: 1726 17:13:37 -2951.020392 23.528048 BFGS: 1727 17:13:37 -2952.918819 23.315699 BFGS: 1728 17:13:37 -2955.633784 23.105595 BFGS: 1729 17:13:38 -2958.279094 22.988711 BFGS: 1730 17:13:38 -2962.198813 22.919208 BFGS: 1731 17:13:38 -2966.135009 22.904924 BFGS: 1732 17:13:39 -2969.611889 22.926468 BFGS: 1733 17:13:39 -2972.980039 22.935720 BFGS: 1734 17:13:39 -2976.273430 23.571042 BFGS: 1735 17:13:40 -2979.586724 24.486736 BFGS: 1736 17:13:40 -2982.941314 25.187468 BFGS: 1737 17:13:40 -2986.436677 25.632078 BFGS: 1738 17:13:40 -2990.178126 25.707220 BFGS: 1739 17:13:41 -2994.373955 25.192649 BFGS: 1740 17:13:41 -2999.551118 23.347623 BFGS: 1741 17:13:41 -3003.261615 22.222647 BFGS: 1742 17:13:42 -3005.868608 22.226571 BFGS: 1743 17:13:42 -3008.116468 22.285011 BFGS: 1744 17:13:42 -3010.254423 22.351123 BFGS: 1745 17:13:42 -3012.342263 22.409596 BFGS: 1746 17:13:43 -3014.393391 22.419807 BFGS: 1747 17:13:43 -3016.416841 22.387207 BFGS: 1748 17:13:43 -3018.391417 22.303564 BFGS: 1749 17:13:44 -3020.301625 22.179476 BFGS: 1750 17:13:44 -3022.121658 21.988158 BFGS: 1751 17:13:45 -3023.849473 21.762922 BFGS: 1752 17:13:45 -3025.464332 21.475308 BFGS: 1753 17:13:45 -3026.973464 21.161167 BFGS: 1754 17:13:46 -3028.366873 20.809581 BFGS: 1755 17:13:46 -3029.654769 20.443062 BFGS: 1756 17:13:46 -3030.842031 20.055551 BFGS: 1757 17:13:47 -3031.941110 19.662843 BFGS: 1758 17:13:47 -3032.956996 19.259600 BFGS: 1759 17:13:47 -3033.904024 18.847082 BFGS: 1760 17:13:48 -3034.788538 18.433421 BFGS: 1761 17:13:48 -3035.620523 18.012710 BFGS: 1762 17:13:48 -3036.405457 17.591906 BFGS: 1763 17:13:49 -3037.149150 17.164869 BFGS: 1764 17:13:49 -3037.857762 16.735756 BFGS: 1765 17:13:49 -3038.534441 16.297050 BFGS: 1766 17:13:50 -3039.184092 15.860773 BFGS: 1767 17:13:50 -3039.807648 15.418375 BFGS: 1768 17:13:51 -3040.409346 14.971127 BFGS: 1769 17:13:51 -3040.989552 14.521977 BFGS: 1770 17:13:51 -3041.552046 14.062119 BFGS: 1771 17:13:52 -3042.097788 13.606235 BFGS: 1772 17:13:52 -3042.627303 13.139970 BFGS: 1773 17:13:52 -3043.142671 12.671782 BFGS: 1774 17:13:52 -3043.643822 12.203929 BFGS: 1775 17:13:53 -3044.131495 11.735256 BFGS: 1776 17:13:53 -3044.607361 11.257115 BFGS: 1777 17:13:53 -3045.071624 10.836631 BFGS: 1778 17:13:54 -3045.524633 10.714544 BFGS: 1779 17:13:54 -3045.965238 10.567855 BFGS: 1780 17:13:55 -3046.396649 10.447199 BFGS: 1781 17:13:55 -3046.815238 10.289333 BFGS: 1782 17:13:55 -3047.225380 10.181918 BFGS: 1783 17:13:55 -3047.622763 10.007710 BFGS: 1784 17:13:56 -3048.011128 9.907302 BFGS: 1785 17:13:56 -3048.386573 9.716583 BFGS: 1786 17:13:56 -3048.755454 9.905941 BFGS: 1787 17:13:57 -3049.108392 10.146574 BFGS: 1788 17:13:57 -3049.455782 10.343295 BFGS: 1789 17:13:57 -3049.784333 10.577291 BFGS: 1790 17:13:58 -3050.108583 10.757874 BFGS: 1791 17:13:58 -3050.412782 10.989451 BFGS: 1792 17:13:58 -3050.711610 11.153137 BFGS: 1793 17:13:59 -3050.988107 11.363537 BFGS: 1794 17:13:59 -3051.260537 11.519805 BFGS: 1795 17:14:00 -3051.512707 11.714414 BFGS: 1796 17:14:00 -3051.755983 11.849690 BFGS: 1797 17:14:01 -3051.980680 12.018764 BFGS: 1798 17:14:01 -3052.195330 12.130504 BFGS: 1799 17:14:01 -3052.392745 12.261031 BFGS: 1800 17:14:01 -3052.576675 12.319151 BFGS: 1801 17:14:02 -3052.747172 12.389521 BFGS: 1802 17:14:02 -3052.907212 12.331466 BFGS: 1803 17:14:02 -3053.049968 12.491430 BFGS: 1804 17:14:02 -3053.178028 13.350446 BFGS: 1805 17:14:03 -3053.319711 14.248350 BFGS: 1806 17:14:03 -3053.414833 14.841957 BFGS: 1807 17:14:03 -3053.469859 14.950588 BFGS: 1808 17:14:03 -3053.503653 14.974279 BFGS: 1809 17:14:04 -3053.536465 15.009203 BFGS: 1810 17:14:04 -3053.586846 15.096599 BFGS: 1811 17:14:04 -3053.652609 15.517039 BFGS: 1812 17:14:04 -3053.726413 15.953526 BFGS: 1813 17:14:05 -3053.804342 16.464382 BFGS: 1814 17:14:05 -3053.905735 16.809630 BFGS: 1815 17:14:05 -3054.079647 16.964095 BFGS: 1816 17:14:06 -3054.350107 16.653092 BFGS: 1817 17:14:06 -3054.757692 15.454360 BFGS: 1818 17:14:06 -3055.323627 13.380385 BFGS: 1819 17:14:06 -3055.871534 11.524835 BFGS: 1820 17:14:07 -3056.720989 10.051795 BFGS: 1821 17:14:07 -3057.932822 8.882656 BFGS: 1822 17:14:07 -3058.763933 7.459743 BFGS: 1823 17:14:08 -3059.412581 7.261068 BFGS: 1824 17:14:08 -3059.935420 7.149576 BFGS: 1825 17:14:08 -3060.411470 6.984525 BFGS: 1826 17:14:09 -3060.781693 6.805885 BFGS: 1827 17:14:09 -3060.938069 6.780627 BFGS: 1828 17:14:09 -3061.087798 6.882829 BFGS: 1829 17:14:09 -3061.128592 6.944748 BFGS: 1830 17:14:10 -3061.160937 7.019390 BFGS: 1831 17:14:10 -3061.172285 7.018193 BFGS: 1832 17:14:10 -3061.179189 7.018566 BFGS: 1833 17:14:11 -3061.181864 7.001263 BFGS: 1834 17:14:11 -3061.186251 6.986653 BFGS: 1835 17:14:11 -3061.189677 6.973639 BFGS: 1836 17:14:12 -3061.197530 6.983327 BFGS: 1837 17:14:12 -3061.209947 6.987584 BFGS: 1838 17:14:12 -3061.239335 7.009248 BFGS: 1839 17:14:13 -3061.305488 6.994262 BFGS: 1840 17:14:13 -3061.461586 6.910767 BFGS: 1841 17:14:13 -3061.792700 6.612852 BFGS: 1842 17:14:14 -3062.369570 5.997985 BFGS: 1843 17:14:14 -3063.042779 5.299686 BFGS: 1844 17:14:14 -3063.395554 5.137962 BFGS: 1845 17:14:14 -3063.670890 5.153856 BFGS: 1846 17:14:15 -3063.864005 5.301402 BFGS: 1847 17:14:15 -3063.950864 5.571907 BFGS: 1848 17:14:15 -3063.963209 5.679649 BFGS: 1849 17:14:15 -3063.970433 5.784773 BFGS: 1850 17:14:16 -3063.971163 5.792812 BFGS: 1851 17:14:16 -3063.971626 5.788028 BFGS: 1852 17:14:16 -3063.971901 5.778440 BFGS: 1853 17:14:16 -3063.972099 5.765804 BFGS: 1854 17:14:17 -3063.972197 5.757302 BFGS: 1855 17:14:17 -3063.972252 5.750828 BFGS: 1856 17:14:17 -3063.972275 5.748252 BFGS: 1857 17:14:17 -3063.972285 5.745767 BFGS: 1858 17:14:18 -3063.972285 5.745744 BFGS: 1859 17:14:18 -3063.972289 5.746100 BFGS: 1860 17:14:18 -3063.972295 5.746466 BFGS: 1861 17:14:19 -3063.972312 5.747354 BFGS: 1862 17:14:19 -3063.972354 5.748717 BFGS: 1863 17:14:19 -3063.972466 5.751134 BFGS: 1864 17:14:20 -3063.972759 5.754919 BFGS: 1865 17:14:20 -3063.973527 5.760981 BFGS: 1866 17:14:20 -3063.975536 5.769964 BFGS: 1867 17:14:21 -3063.980799 5.782479 BFGS: 1868 17:14:21 -3063.994547 5.796448 BFGS: 1869 17:14:21 -3064.030285 5.801818 BFGS: 1870 17:14:21 -3064.121887 5.766493 BFGS: 1871 17:14:22 -3064.348451 5.563577 BFGS: 1872 17:14:22 -3064.791660 7.435720 BFGS: 1873 17:14:22 -3065.377712 8.660416 BFGS: 1874 17:14:22 -3066.068105 8.657815 BFGS: 1875 17:14:23 -3066.696021 7.065729 BFGS: 1876 17:14:23 -3067.042436 3.682596 BFGS: 1877 17:14:23 -3067.081394 3.071209 BFGS: 1878 17:14:23 -3067.097200 2.939931 BFGS: 1879 17:14:24 -3067.102968 2.927983 BFGS: 1880 17:14:24 -3067.108489 2.994461 BFGS: 1881 17:14:24 -3067.111413 3.027157 BFGS: 1882 17:14:25 -3067.130020 3.161540 BFGS: 1883 17:14:25 -3067.164869 3.296379 BFGS: 1884 17:14:25 -3067.256565 3.466347 BFGS: 1885 17:14:25 -3067.427651 3.533404 BFGS: 1886 17:14:26 -3067.689624 3.351449 BFGS: 1887 17:14:26 -3067.955688 2.700985 BFGS: 1888 17:14:26 -3068.048018 2.482929 BFGS: 1889 17:14:26 -3068.067402 2.493366 BFGS: 1890 17:14:27 -3068.068364 2.475503 BFGS: 1891 17:14:27 -3068.068562 2.470034 BFGS: 1892 17:14:27 -3068.068683 2.463046 BFGS: 1893 17:14:28 -3068.068691 2.463893 BFGS: 1894 17:14:28 -3068.068705 2.465000 BFGS: 1895 17:14:28 -3068.068724 2.466294 BFGS: 1896 17:14:28 -3068.068790 2.468451 BFGS: 1897 17:14:29 -3068.068945 2.471722 BFGS: 1898 17:14:29 -3068.069369 2.476262 BFGS: 1899 17:14:29 -3068.070460 2.482649 BFGS: 1900 17:14:29 -3068.073326 2.489684 BFGS: 1901 17:14:30 -3068.080762 2.493839 BFGS: 1902 17:14:30 -3068.099887 2.624628 BFGS: 1903 17:14:30 -3068.147504 2.814533 BFGS: 1904 17:14:30 -3068.256959 2.932748 BFGS: 1905 17:14:31 -3068.460135 2.706769 BFGS: 1906 17:14:31 -3068.696415 2.312976 BFGS: 1907 17:14:31 -3068.847157 1.093648 BFGS: 1908 17:14:32 -3068.885778 0.157362 BFGS: 1909 17:14:32 -3068.887895 0.039532 BFGS: 1910 17:14:32 -3068.887932 0.015183 BFGS: 1911 17:14:33 -3068.887935 0.014618 BFGS: 1912 17:14:33 -3068.887935 0.013978 BFGS: 1913 17:14:33 -3068.887936 0.013745 BFGS: 1914 17:14:34 -3068.887936 0.013717 BFGS: 1915 17:14:34 -3068.887936 0.013732 BFGS: 1916 17:14:34 -3068.887936 0.013845 BFGS: 1917 17:14:34 -3068.887936 0.013916 BFGS: 1918 17:14:35 -3068.887936 0.014101 BFGS: 1919 17:14:35 -3068.887936 0.014322 BFGS: 1920 17:14:36 -3068.887936 0.014615 BFGS: 1921 17:14:36 -3068.887937 0.014830 BFGS: 1922 17:14:36 -3068.887939 0.014564 BFGS: 1923 17:14:37 -3068.887943 0.015798 BFGS: 1924 17:14:37 -3068.887950 0.016118 BFGS: 1925 17:14:37 -3068.887955 0.009930 BFGS: 1926 17:14:37 -3068.887957 0.002691 BFGS: 1927 17:14:38 -3068.887958 0.000282 BFGS: 1928 17:14:38 -3068.887958 0.000028 BFGS: 1929 17:14:38 -3068.887958 0.000002 BFGS: 1930 17:14:39 -3068.887958 0.000000 BFGS: 1931 17:14:39 -3068.887958 0.000000 BFGS: 1932 17:14:39 -3068.887958 0.000000 BFGS: 1933 17:14:40 -3068.887958 0.000000 BFGS: 1934 17:14:40 -3068.887958 0.000000 Minimization converged after 1934 steps. Maximum force component: 1.1736270708813151e-08 eV/Angstrom Maximum stress component: 2.2965777058402082e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.02464599 0.894793 0.40265811] [0.47535401 0.605207 0.40265811] [0.97535401 0.394793 0.09734189] [0.52464599 0.105207 0.09734189] [0.97535401 0.105207 0.59734189] [0.52464599 0.394793 0.59734189] [0.02464599 0.605207 0.90265811] [0.47535401 0.894793 0.90265811] [0.07222141 0.970957 0.3199889 ] [0.42777859 0.529043 0.3199889 ] [0.92777859 0.470957 0.1800111 ] [0.57222141 0.029043 0.1800111 ] [0.92777859 0.029043 0.6800111 ] [0.57222141 0.470957 0.6800111 ] [0.07222141 0.529043 0.8199889 ] [0.42777859 0.970957 0.8199889 ] [0.88542781 0.46241239 0.42233858] [0.61457219 0.03758761 0.42233858] [0.11457219 0.96241239 0.07766142] [0.38542781 0.53758761 0.07766142] [0.11457219 0.53758761 0.57766142] [0.38542781 0.96241239 0.57766142] [0.88542781 0.03758761 0.92233858] [0.61457219 0.46241239 0.92233858] [0.15288551 0.97879297 0.39130415] [0.34711449 0.52120703 0.39130415] [0.84711449 0.47879297 0.10869585] [0.65288551 0.02120703 0.10869585] [0.84711449 0.02120703 0.60869585] [0.65288551 0.47879297 0.60869585] [0.15288551 0.52120703 0.89130415] [0.34711449 0.97879297 0.89130415] [0.25 0.25 0.8046954 ] [0.75 0.75 0.6953046 ] [0.75 0.75 0.1953046 ] [0.25 0.25 0.3046954 ] [0.25 0.75 0.4909673 ] [0.75 0.25 0.0090327 ] [0.75 0.25 0.5090327 ] [0.25 0.75 0.9909673 ] [0.92896322 0.74080486 0.52519999] [0.57103678 0.75919514 0.52519999] [0.07103678 0.24080486 0.97480001] [0.42896322 0.25919514 0.97480001] [0.07103678 0.25919514 0.47480001] [0.42896322 0.24080486 0.47480001] [0.92896322 0.75919514 0.02519999] [0.57103678 0.74080486 0.02519999] [0.25 0.25 0.11513681] [0.75 0.75 0.38486319] [0.75 0.75 0.88486319] [0.25 0.25 0.61513681] [0.25 0.75 0.30689716] [0.75 0.25 0.19310284] [0.75 0.25 0.69310284] [0.25 0.75 0.80689716] [0.11503854 0.85314201 0.65831318] [0.38496146 0.64685799 0.65831318] [0.88496146 0.35314201 0.84168682] [0.61503854 0.14685799 0.84168682] [0.88496146 0.14685799 0.34168682] [0.61503854 0.35314201 0.34168682] [0.11503854 0.64685799 0.15831318] [0.38496146 0.85314201 0.15831318] [0.01229146 0.39740692 0.68579409] [0.48770854 0.10259308 0.68579409] [0.98770854 0.89740692 0.81420591] [0.51229146 0.60259308 0.81420591] [0.98770854 0.60259308 0.31420591] [0.51229146 0.89740692 0.31420591] [0.01229146 0.10259308 0.18579409] [0.48770854 0.39740692 0.18579409]] cellpar = Cell([[4.369449261898496, 2.818234119584912e-36, 0.0], [-1.7233720077262695e-35, 2.4708251031842896, 0.0], [0.0, 0.0, 6.980680112083347]]) forces = [[-6.18336078e-10 9.10806255e-10 -4.51956843e-09] [ 6.18336078e-10 -9.10806255e-10 -4.51956843e-09] [ 6.18336078e-10 9.10806255e-10 4.51956843e-09] [-6.18336078e-10 -9.10806255e-10 4.51956843e-09] [ 6.18336078e-10 -9.10806255e-10 4.51956843e-09] [-6.18336078e-10 9.10806255e-10 4.51956843e-09] [-6.18336078e-10 -9.10806255e-10 -4.51956843e-09] [ 6.18336078e-10 9.10806255e-10 -4.51956843e-09] [ 1.15682242e-09 1.71884495e-09 1.53266607e-09] [-1.15682242e-09 -1.71884495e-09 1.53266607e-09] [-1.15682242e-09 1.71884495e-09 -1.53266607e-09] [ 1.15682242e-09 -1.71884495e-09 -1.53266607e-09] [-1.15682242e-09 -1.71884495e-09 -1.53266607e-09] [ 1.15682242e-09 1.71884495e-09 -1.53266607e-09] [ 1.15682242e-09 -1.71884495e-09 1.53266607e-09] [-1.15682242e-09 1.71884495e-09 1.53266607e-09] [-2.11234382e-09 1.54583502e-09 1.23683298e-09] [ 2.11234382e-09 -1.54583502e-09 1.23683298e-09] [ 2.11234382e-09 1.54583502e-09 -1.23683298e-09] [-2.11234382e-09 -1.54583502e-09 -1.23683298e-09] [ 2.11234382e-09 -1.54583502e-09 -1.23683298e-09] [-2.11234382e-09 1.54583502e-09 -1.23683298e-09] [-2.11234382e-09 -1.54583502e-09 1.23683298e-09] [ 2.11234382e-09 1.54583502e-09 1.23683298e-09] [ 1.89266491e-09 3.60309530e-09 2.17404002e-09] [-1.89266491e-09 -3.60309530e-09 2.17404002e-09] [-1.89266491e-09 3.60309530e-09 -2.17404002e-09] [ 1.89266491e-09 -3.60309530e-09 -2.17404002e-09] [-1.89266491e-09 -3.60309530e-09 -2.17404002e-09] [ 1.89266491e-09 3.60309530e-09 -2.17404002e-09] [ 1.89266491e-09 -3.60309530e-09 2.17404002e-09] [-1.89266491e-09 3.60309530e-09 2.17404002e-09] [ 5.51502032e-29 3.55711155e-65 6.29246297e-09] [ 3.48032205e-63 -4.98979156e-28 -6.29246297e-09] [ 0.00000000e+00 0.00000000e+00 -6.29246297e-09] [-3.48032205e-63 4.98979156e-28 6.29246297e-09] [-8.70080513e-64 1.24744789e-28 -4.39422960e-09] [ 0.00000000e+00 0.00000000e+00 4.39422960e-09] [ 8.70080513e-64 -1.24744789e-28 4.39422960e-09] [ 0.00000000e+00 0.00000000e+00 -4.39422960e-09] [-2.91001816e-09 -7.23952585e-10 1.05701508e-08] [ 2.91001816e-09 7.23952585e-10 1.05701508e-08] [ 2.91001816e-09 -7.23952585e-10 -1.05701508e-08] [-2.91001816e-09 7.23952585e-10 -1.05701508e-08] [ 2.91001816e-09 7.23952585e-10 -1.05701508e-08] [-2.91001816e-09 -7.23952585e-10 -1.05701508e-08] [-2.91001816e-09 7.23952585e-10 1.05701508e-08] [ 2.91001816e-09 -7.23952585e-10 1.05701508e-08] [ 1.74016103e-63 -2.49489578e-28 7.63924628e-09] [ 1.74016103e-63 -2.49489578e-28 -7.63924628e-09] [-8.70080513e-64 1.24744789e-28 -7.63924628e-09] [-2.20600813e-28 -1.42284462e-64 7.63924628e-09] [ 3.48032205e-63 -4.98979156e-28 -3.38393675e-09] [ 3.48032205e-63 -4.98979156e-28 3.38393675e-09] [ 8.82403251e-28 4.98979156e-28 3.38393675e-09] [-1.65450610e-28 4.98979156e-28 -3.38393675e-09] [-1.17362707e-08 6.45955598e-09 2.85185508e-09] [ 1.17362707e-08 -6.45955598e-09 2.85185508e-09] [ 1.17362707e-08 6.45955598e-09 -2.85185508e-09] [-1.17362707e-08 -6.45955598e-09 -2.85185508e-09] [ 1.17362707e-08 -6.45955598e-09 -2.85185508e-09] [-1.17362707e-08 6.45955598e-09 -2.85185508e-09] [-1.17362707e-08 -6.45955598e-09 2.85185508e-09] [ 1.17362707e-08 6.45955598e-09 2.85185508e-09] [ 3.08655282e-10 -2.99308809e-10 3.08411188e-09] [-3.08655282e-10 2.99308809e-10 3.08411188e-09] [-3.08655282e-10 -2.99308809e-10 -3.08411188e-09] [ 3.08655282e-10 2.99308809e-10 -3.08411188e-09] [-3.08655282e-10 2.99308809e-10 -3.08411188e-09] [ 3.08655282e-10 -2.99308809e-10 -3.08411188e-09] [ 3.08655282e-10 2.99308809e-10 3.08411188e-09] [-3.08655282e-10 -2.99308809e-10 3.08411188e-09]] stress = [ 1.32528967e-09 2.29657771e-09 6.52413209e-11 0.00000000e+00 0.00000000e+00 -1.87056022e-29] energy per atom = -42.62344385565169 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0