element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A3B7C3D5_mC72_15_ef_e3f_ef_e2f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'y2', 'y3', 'y4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.2986', '0.50318831', '0.89277067', '138.4677', '0.25070609', '0.81346279', '0.65821022', '0.06609229', '0.92602553', '0.56336978', '0.10093743', '0.8798326', '0.27179004', '0.0012834961', '0.15586548', '0.94767003', '0.58966533', '0.24165388', '0.08339644', '0.75250437', '0.93015184', '0.35858227', '0.10729763', '0.36070251', '0.15804343', '0.97022691', '0.19270899', '0.083167813', '0.63671943'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'H', 'H', 'H', 'H', 'N', 'N', 'O', 'O', 'O'] representative atom coordinates = [[0. 0.25070609 0.25 ] [0.42602553 0.06336978 0.10093743] [0. 0.81346279 0.25 ] [0.3798326 0.77179004 0.0012835 ] [0.65586548 0.44767003 0.58966533] [0.74165388 0.58339644 0.75250437] [0. 0.65821022 0.25 ] [0.43015184 0.85858227 0.10729763] [0. 0.06609229 0.25 ] [0.86070251 0.65804343 0.97022691] [0.69270899 0.58316781 0.63671943]] spacegroup = 15 cell = [[13.2986, 0, 0], [0, 6.6917, 0], [-8.8876153118759, 0, 7.8720343513039]] ========================================= Step Time Energy fmax BFGS: 0 00:25:38 -325.532845 166.024288 BFGS: 1 00:25:39 -401.392939 60.484062 BFGS: 2 00:25:39 -430.796114 43.593703 BFGS: 3 00:25:39 -449.893734 39.311775 BFGS: 4 00:25:40 -450.823093 41.147263 BFGS: 5 00:25:40 -463.287929 22.719692 BFGS: 6 00:25:40 -472.400318 21.714115 BFGS: 7 00:25:40 -472.108461 21.020715 BFGS: 8 00:25:41 -478.609751 13.631917 BFGS: 9 00:25:41 -485.006884 9.897786 BFGS: 10 00:25:42 -490.215528 7.911342 BFGS: 11 00:25:42 -493.095937 7.868151 BFGS: 12 00:25:43 -496.823702 9.075953 BFGS: 13 00:25:44 -500.735849 12.164168 BFGS: 14 00:25:44 -504.431834 18.875414 BFGS: 15 00:25:44 -512.604651 12.787505 BFGS: 16 00:25:45 -521.892799 10.713219 BFGS: 17 00:25:46 -534.965169 9.167438 BFGS: 18 00:25:46 -540.367845 28.639674 BFGS: 19 00:25:46 -548.997815 20.867229 BFGS: 20 00:25:47 -556.746112 16.955418 BFGS: 21 00:25:47 -564.334707 13.683199 BFGS: 22 00:25:48 -570.984929 17.256456 BFGS: 23 00:25:49 -574.943825 17.549329 BFGS: 24 00:25:49 -577.400502 15.585964 BFGS: 25 00:25:49 -579.306046 13.239066 BFGS: 26 00:25:50 -580.868037 11.374792 BFGS: 27 00:25:51 -582.304195 10.334789 BFGS: 28 00:25:51 -583.655843 10.533306 BFGS: 29 00:25:51 -584.976745 10.489786 BFGS: 30 00:25:52 -586.282471 10.231052 BFGS: 31 00:25:52 -587.576860 10.131589 BFGS: 32 00:25:52 -588.862232 10.387573 BFGS: 33 00:25:52 -590.140837 10.611959 BFGS: 34 00:25:53 -591.415483 10.829638 BFGS: 35 00:25:53 -592.687846 11.039499 BFGS: 36 00:25:54 -593.955989 11.263954 BFGS: 37 00:25:54 -595.222604 11.502875 BFGS: 38 00:25:54 -596.491661 12.183364 BFGS: 39 00:25:55 -597.762775 13.308338 BFGS: 40 00:25:56 -599.034951 14.687108 BFGS: 41 00:25:57 -600.312090 16.256044 BFGS: 42 00:25:57 -601.595783 17.857569 BFGS: 43 00:25:58 -602.884499 19.486766 BFGS: 44 00:25:58 -604.179524 21.108789 BFGS: 45 00:25:59 -605.473626 22.679796 BFGS: 46 00:25:59 -606.761934 24.164332 BFGS: 47 00:26:00 -608.036341 25.539414 BFGS: 48 00:26:00 -609.292623 26.795427 BFGS: 49 00:26:00 -610.527428 27.921039 BFGS: 50 00:26:01 -611.738339 28.931362 BFGS: 51 00:26:01 -612.925137 29.807334 BFGS: 52 00:26:02 -614.089468 30.580217 BFGS: 53 00:26:02 -615.230739 31.221149 BFGS: 54 00:26:03 -616.346813 31.802839 BFGS: 55 00:26:03 -617.443760 32.249518 BFGS: 56 00:26:04 -618.520190 32.667185 BFGS: 57 00:26:04 -619.585241 32.917442 BFGS: 58 00:26:05 -620.627931 33.249336 BFGS: 59 00:26:05 -621.672559 33.191331 BFGS: 60 00:26:06 -622.679372 33.589973 BFGS: 61 00:26:06 -623.702597 33.334443 BFGS: 62 00:26:07 -624.694786 33.444818 BFGS: 63 00:26:07 -625.690590 33.276027 BFGS: 64 00:26:08 -626.676899 33.160684 BFGS: 65 00:26:08 -627.662521 32.959037 BFGS: 66 00:26:09 -628.643737 32.740695 BFGS: 67 00:26:09 -629.623335 32.490999 BFGS: 68 00:26:10 -630.602402 32.231890 BFGS: 69 00:26:10 -631.583040 31.970355 BFGS: 70 00:26:11 -632.565319 31.680617 BFGS: 71 00:26:11 -633.549247 31.422701 BFGS: 72 00:26:12 -634.537512 31.145601 BFGS: 73 00:26:12 -635.530173 32.013542 BFGS: 74 00:26:13 -636.529587 33.323797 BFGS: 75 00:26:13 -637.535853 34.616507 BFGS: 76 00:26:14 -638.551454 35.858164 BFGS: 77 00:26:15 -639.576061 37.073258 BFGS: 78 00:26:15 -640.612064 38.236991 BFGS: 79 00:26:16 -641.658120 39.375369 BFGS: 80 00:26:16 -642.715578 40.468545 BFGS: 81 00:26:17 -643.781005 41.544557 BFGS: 82 00:26:17 -644.852813 42.595495 BFGS: 83 00:26:18 -645.926363 43.643117 BFGS: 84 00:26:18 -647.006517 44.645454 BFGS: 85 00:26:19 -648.099351 45.660846 BFGS: 86 00:26:19 -649.208001 46.606867 BFGS: 87 00:26:19 -650.333204 47.582239 BFGS: 88 00:26:20 -651.501290 48.410109 BFGS: 89 00:26:21 -652.717224 49.357172 BFGS: 90 00:26:21 -654.066475 49.808403 BFGS: 91 00:26:21 -655.375084 49.146662 BFGS: 92 00:26:22 -656.992331 49.991865 BFGS: 93 00:26:23 -658.925907 50.299602 BFGS: 94 00:26:24 -661.343326 50.729392 BFGS: 95 00:26:24 -664.444437 50.465412 BFGS: 96 00:26:24 -668.504744 50.378302 BFGS: 97 00:26:24 -673.894874 49.017125 BFGS: 98 00:26:25 -681.297336 48.164121 BFGS: 99 00:26:25 -691.389554 45.015563 BFGS: 100 00:26:26 -703.121980 43.755522 BFGS: 101 00:26:27 -715.567503 39.849786 BFGS: 102 00:26:27 -726.825261 40.736609 BFGS: 103 00:26:28 -735.255848 38.043826 BFGS: 104 00:26:28 -739.778449 37.513868 BFGS: 105 00:26:29 -742.553598 33.207957 BFGS: 106 00:26:29 -745.262006 32.496650 BFGS: 107 00:26:30 -747.475720 32.074711 BFGS: 108 00:26:31 -749.792505 31.743748 BFGS: 109 00:26:31 -754.545140 30.688622 BFGS: 110 00:26:32 -756.972567 29.614038 BFGS: 111 00:26:32 -765.783892 29.258125 BFGS: 112 00:26:33 -777.310165 29.584728 BFGS: 113 00:26:33 -779.065918 33.263446 BFGS: 114 00:26:34 -783.684515 24.015776 BFGS: 115 00:26:35 -786.385029 21.100608 BFGS: 116 00:26:36 -788.691838 19.243083 BFGS: 117 00:26:37 -791.029030 17.376888 BFGS: 118 00:26:37 -793.343163 15.577753 BFGS: 119 00:26:39 -795.704046 13.765827 BFGS: 120 00:26:39 -798.048542 11.961180 BFGS: 121 00:26:40 -800.329923 10.787314 BFGS: 122 00:26:41 -802.490281 11.999362 BFGS: 123 00:26:41 -804.552500 13.909914 BFGS: 124 00:26:42 -806.523842 15.692587 BFGS: 125 00:26:42 -808.436372 17.343971 BFGS: 126 00:26:43 -810.305914 18.875734 BFGS: 127 00:26:45 -812.162903 20.303641 BFGS: 128 00:26:46 -814.022893 21.637909 BFGS: 129 00:26:47 -815.899123 22.874377 BFGS: 130 00:26:47 -817.777084 23.991662 BFGS: 131 00:26:48 -819.666404 24.996366 BFGS: 132 00:26:50 -821.550556 25.890929 BFGS: 133 00:26:50 -823.440383 26.668814 BFGS: 134 00:26:51 -825.319967 27.330960 BFGS: 135 00:26:52 -827.189813 27.877579 BFGS: 136 00:26:53 -829.016068 28.316231 BFGS: 137 00:26:57 -830.767336 28.655648 BFGS: 138 00:27:03 -832.401233 28.916683 BFGS: 139 00:27:05 -833.894405 29.109083 BFGS: 140 00:27:07 -835.251835 29.885676 BFGS: 141 00:27:09 -836.504158 31.542197 BFGS: 142 00:27:14 -837.686338 33.441934 BFGS: 143 00:27:18 -838.825230 35.238530 BFGS: 144 00:27:20 -839.947325 36.978285 BFGS: 145 00:27:21 -841.068175 38.701756 BFGS: 146 00:27:23 -842.195622 40.463552 BFGS: 147 00:27:26 -843.368199 42.324012 BFGS: 148 00:27:29 -844.627145 44.338067 BFGS: 149 00:27:32 -846.026783 46.598207 BFGS: 150 00:27:38 -847.609606 49.181645 BFGS: 151 00:27:42 -849.431436 52.172405 BFGS: 152 00:27:44 -851.492698 55.577836 BFGS: 153 00:27:46 -853.807790 59.374634 BFGS: 154 00:27:48 -856.053341 63.120668 BFGS: 155 00:27:52 -857.838878 65.911322 BFGS: 156 00:27:53 -859.983106 69.538550 BFGS: 157 00:27:56 -861.953030 72.608036 BFGS: 158 00:27:59 -863.803589 74.830854 BFGS: 159 00:28:01 -865.606266 76.502167 BFGS: 160 00:28:02 -867.391849 77.548406 BFGS: 161 00:28:03 -869.083121 78.263733 BFGS: 162 00:28:05 -870.716016 78.594843 BFGS: 163 00:28:12 -872.320490 78.793660 BFGS: 164 00:28:17 -873.915292 78.727770 BFGS: 165 00:28:19 -875.515125 78.597585 BFGS: 166 00:28:22 -877.128729 78.223116 BFGS: 167 00:28:25 -878.764769 77.802280 BFGS: 168 00:28:29 -880.428417 77.137675 BFGS: 169 00:28:30 -882.125649 76.435509 BFGS: 170 00:28:34 -883.854549 75.485814 BFGS: 171 00:28:38 -885.624279 74.516473 BFGS: 172 00:28:40 -887.430856 73.299065 BFGS: 173 00:28:41 -889.280909 72.076140 BFGS: 174 00:28:42 -891.173155 70.622139 BFGS: 175 00:28:44 -893.112756 69.181655 BFGS: 176 00:28:49 -895.080958 67.564521 BFGS: 177 00:28:52 -897.071800 65.998322 BFGS: 178 00:28:54 -899.075890 64.326828 BFGS: 179 00:28:55 -901.102214 62.699867 BFGS: 180 00:28:57 -903.133814 61.071118 BFGS: 181 00:29:02 -905.191794 59.417985 BFGS: 182 00:29:06 -907.287100 57.701518 BFGS: 183 00:29:08 -909.455242 55.952426 BFGS: 184 00:29:12 -911.673152 54.180695 BFGS: 185 00:29:15 -913.980030 52.418772 BFGS: 186 00:29:17 -916.225474 50.708181 BFGS: 187 00:29:18 -918.414984 49.029163 BFGS: 188 00:29:20 -920.452767 47.421902 BFGS: 189 00:29:22 -922.398069 45.844288 BFGS: 190 00:29:23 -924.216557 44.387981 BFGS: 191 00:29:25 -925.999782 42.962433 BFGS: 192 00:29:26 -927.711861 41.661634 BFGS: 193 00:29:27 -929.409160 40.369927 BFGS: 194 00:29:28 -931.049897 39.206665 BFGS: 195 00:29:30 -932.673148 38.023040 BFGS: 196 00:29:31 -934.246852 36.984612 BFGS: 197 00:29:33 -935.801015 35.887183 BFGS: 198 00:29:34 -937.316327 34.928547 BFGS: 199 00:29:35 -938.801073 33.928142 BFGS: 200 00:29:36 -940.260115 33.010428 BFGS: 201 00:29:41 -941.682748 32.096350 BFGS: 202 00:29:42 -943.086269 31.216982 BFGS: 203 00:29:44 -944.454660 30.362639 BFGS: 204 00:29:46 -945.806946 29.521379 BFGS: 205 00:29:49 -947.127637 28.709236 BFGS: 206 00:29:52 -948.434187 27.901304 BFGS: 207 00:29:54 -949.712997 27.120466 BFGS: 208 00:29:57 -950.979298 26.339856 BFGS: 209 00:30:01 -952.221616 25.582489 BFGS: 210 00:30:03 -953.453492 24.825683 BFGS: 211 00:30:05 -954.664816 24.084919 BFGS: 212 00:30:05 -955.866578 23.604941 BFGS: 213 00:30:06 -957.051042 23.478114 BFGS: 214 00:30:09 -958.227769 23.351027 BFGS: 215 00:30:11 -959.390399 23.212844 BFGS: 216 00:30:15 -960.547191 23.075115 BFGS: 217 00:30:17 -961.693113 22.935668 BFGS: 218 00:30:20 -962.836033 22.784684 BFGS: 219 00:30:20 -963.970775 22.631065 BFGS: 220 00:30:21 -965.104711 22.472053 BFGS: 221 00:30:22 -966.234413 22.307342 BFGS: 222 00:30:25 -967.364198 22.140021 BFGS: 223 00:30:28 -968.493583 21.969556 BFGS: 224 00:30:30 -969.629247 21.765880 BFGS: 225 00:30:32 -970.784542 21.596545 BFGS: 226 00:30:35 -971.975330 21.327118 BFGS: 227 00:30:37 -973.231603 21.151503 BFGS: 228 00:30:38 -974.577267 20.694174 BFGS: 229 00:30:39 -976.089091 20.708379 BFGS: 230 00:30:41 -977.301240 22.250566 BFGS: 231 00:30:41 -978.930721 21.479776 BFGS: 232 00:30:42 -980.697842 20.895099 BFGS: 233 00:30:43 -982.619351 20.160879 BFGS: 234 00:30:46 -984.652056 19.378269 BFGS: 235 00:30:49 -986.871139 18.572241 BFGS: 236 00:30:53 -989.286420 17.707549 BFGS: 237 00:30:54 -991.953106 16.829155 BFGS: 238 00:30:58 -994.943098 15.902542 BFGS: 239 00:31:01 -998.335469 15.447897 BFGS: 240 00:31:04 -1002.235490 15.634019 BFGS: 241 00:31:05 -1006.832174 15.801021 BFGS: 242 00:31:06 -1012.547023 15.960397 BFGS: 243 00:31:11 -1018.710648 16.040555 BFGS: 244 00:31:12 -1024.201413 16.104380 BFGS: 245 00:31:13 -1026.095953 16.157098 BFGS: 246 00:31:14 -1027.260682 16.228067 BFGS: 247 00:31:15 -1028.271686 16.224351 BFGS: 248 00:31:16 -1029.228993 16.239871 BFGS: 249 00:31:18 -1030.149433 16.225903 BFGS: 250 00:31:21 -1031.063688 16.254128 BFGS: 251 00:31:26 -1031.959253 16.246084 BFGS: 252 00:31:29 -1032.864141 16.291800 BFGS: 253 00:31:30 -1033.758072 16.302299 BFGS: 254 00:31:34 -1034.663627 16.353879 BFGS: 255 00:31:37 -1035.566994 16.399348 BFGS: 256 00:31:40 -1036.477434 16.461070 BFGS: 257 00:31:42 -1037.388207 16.537912 BFGS: 258 00:31:43 -1038.304654 16.618045 BFGS: 259 00:31:45 -1039.228217 16.705771 BFGS: 260 00:31:48 -1040.162369 16.796562 BFGS: 261 00:31:50 -1041.109551 16.891337 BFGS: 262 00:31:51 -1042.073174 16.988017 BFGS: 263 00:31:54 -1043.056693 17.086630 BFGS: 264 00:31:57 -1044.064491 17.185998 BFGS: 265 00:31:58 -1045.101758 17.285866 BFGS: 266 00:32:00 -1046.175201 17.385389 BFGS: 267 00:32:02 -1047.293513 17.484140 BFGS: 268 00:32:04 -1048.468665 17.581310 BFGS: 269 00:32:05 -1049.717716 17.670469 BFGS: 270 00:32:07 -1051.066221 17.763634 BFGS: 271 00:32:08 -1052.549278 17.848889 BFGS: 272 00:32:09 -1054.229667 17.928868 BFGS: 273 00:32:10 -1056.209935 17.995607 BFGS: 274 00:32:11 -1058.677306 18.041513 BFGS: 275 00:32:12 -1061.956198 18.050305 BFGS: 276 00:32:14 -1066.570667 18.010975 BFGS: 277 00:32:15 -1073.240559 19.268167 BFGS: 278 00:32:16 -1082.936097 23.084990 BFGS: 279 00:32:18 -1092.800712 20.316878 BFGS: 280 00:32:20 -1096.798818 17.754501 BFGS: 281 00:32:23 -1097.998695 17.742460 BFGS: 282 00:32:24 -1099.070172 17.587391 BFGS: 283 00:32:26 -1100.114168 17.456594 BFGS: 284 00:32:27 -1101.132672 17.345586 BFGS: 285 00:32:28 -1102.135353 17.252362 BFGS: 286 00:32:28 -1103.120715 17.175756 BFGS: 287 00:32:30 -1104.096139 17.106419 BFGS: 288 00:32:31 -1105.059499 17.174365 BFGS: 289 00:32:33 -1106.016845 17.236184 BFGS: 290 00:32:34 -1106.965802 17.332594 BFGS: 291 00:32:36 -1107.911150 17.414422 BFGS: 292 00:32:37 -1108.851171 17.528233 BFGS: 293 00:32:38 -1109.789034 17.631098 BFGS: 294 00:32:40 -1110.724205 17.755688 BFGS: 295 00:32:42 -1111.658415 17.877736 BFGS: 296 00:32:43 -1112.591946 18.010797 BFGS: 297 00:32:43 -1113.525665 18.146665 BFGS: 298 00:32:44 -1114.462568 18.354195 BFGS: 299 00:32:44 -1115.400270 18.576002 BFGS: 300 00:32:45 -1116.340532 18.805085 BFGS: 301 00:32:46 -1117.283602 19.034785 BFGS: 302 00:32:46 -1118.230619 19.269875 BFGS: 303 00:32:47 -1119.182232 19.506308 BFGS: 304 00:32:49 -1120.139650 19.746866 BFGS: 305 00:32:50 -1121.103817 19.988731 BFGS: 306 00:32:51 -1122.076526 20.234227 BFGS: 307 00:32:52 -1123.058481 20.480173 BFGS: 308 00:32:53 -1124.051658 20.725968 BFGS: 309 00:32:54 -1125.057283 20.975432 BFGS: 310 00:32:55 -1126.077212 21.223498 BFGS: 311 00:32:56 -1127.113332 21.472612 BFGS: 312 00:32:57 -1128.167950 21.721367 BFGS: 313 00:32:58 -1129.243160 21.968300 BFGS: 314 00:33:00 -1130.341905 22.214733 BFGS: 315 00:33:01 -1131.466392 22.456447 BFGS: 316 00:33:02 -1132.619788 22.696228 BFGS: 317 00:33:04 -1133.804298 22.925128 BFGS: 318 00:33:05 -1135.023706 23.157696 BFGS: 319 00:33:06 -1136.278290 23.371222 BFGS: 320 00:33:07 -1137.574609 23.590587 BFGS: 321 00:33:07 -1138.908289 23.773522 BFGS: 322 00:33:08 -1140.293858 23.990207 BFGS: 323 00:33:09 -1141.705459 24.088428 BFGS: 324 00:33:10 -1143.093988 24.136053 BFGS: 325 00:33:10 -1144.580735 24.284125 BFGS: 326 00:33:11 -1146.129639 24.440743 BFGS: 327 00:33:12 -1147.732068 24.574193 BFGS: 328 00:33:13 -1149.384446 24.696696 BFGS: 329 00:33:13 -1151.086393 25.330915 BFGS: 330 00:33:14 -1152.834834 25.955357 BFGS: 331 00:33:15 -1154.629703 26.535744 BFGS: 332 00:33:16 -1156.467202 27.093664 BFGS: 333 00:33:18 -1158.349138 27.624852 BFGS: 334 00:33:19 -1160.271426 28.110511 BFGS: 335 00:33:20 -1162.234182 28.555351 BFGS: 336 00:33:21 -1164.236627 28.963988 BFGS: 337 00:33:23 -1166.279801 29.325321 BFGS: 338 00:33:25 -1168.361882 29.652609 BFGS: 339 00:33:26 -1170.484226 29.945502 BFGS: 340 00:33:27 -1172.645247 30.192934 BFGS: 341 00:33:28 -1174.847153 30.402940 BFGS: 342 00:33:30 -1177.089918 30.569864 BFGS: 343 00:33:30 -1179.374970 30.697011 BFGS: 344 00:33:31 -1181.703387 30.784871 BFGS: 345 00:33:32 -1184.076646 30.832138 BFGS: 346 00:33:33 -1186.496464 30.841365 BFGS: 347 00:33:34 -1188.964533 30.808934 BFGS: 348 00:33:34 -1191.483159 30.739590 BFGS: 349 00:33:35 -1194.053993 30.626051 BFGS: 350 00:33:36 -1196.680211 30.478132 BFGS: 351 00:33:38 -1199.362962 30.283271 BFGS: 352 00:33:38 -1202.106816 30.056374 BFGS: 353 00:33:39 -1204.914948 29.776419 BFGS: 354 00:33:40 -1207.789341 29.459947 BFGS: 355 00:33:43 -1210.727485 29.064122 BFGS: 356 00:33:43 -1213.749249 28.703979 BFGS: 357 00:33:45 -1216.827435 28.177335 BFGS: 358 00:33:45 -1220.026112 27.828361 BFGS: 359 00:33:46 -1223.194692 26.825177 BFGS: 360 00:33:47 -1226.176925 25.240926 BFGS: 361 00:33:48 -1229.626431 24.760878 BFGS: 362 00:33:48 -1233.170525 24.217574 BFGS: 363 00:33:49 -1236.838808 23.502938 BFGS: 364 00:33:49 -1240.645236 22.780402 BFGS: 365 00:33:50 -1244.584212 21.924982 BFGS: 366 00:33:51 -1248.681448 21.467368 BFGS: 367 00:33:51 -1252.933639 21.352378 BFGS: 368 00:33:52 -1257.369126 21.266023 BFGS: 369 00:33:52 -1261.979572 21.191730 BFGS: 370 00:33:53 -1266.770611 21.123404 BFGS: 371 00:33:53 -1271.695825 21.072443 BFGS: 372 00:33:54 -1276.663964 21.021585 BFGS: 373 00:33:54 -1281.485273 21.444459 BFGS: 374 00:33:55 -1285.926430 21.458293 BFGS: 375 00:33:56 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BFGS: 708 00:38:00 -1541.106486 66.503939 BFGS: 709 00:38:01 -1541.430110 66.472985 BFGS: 710 00:38:02 -1541.754738 66.436171 BFGS: 711 00:38:02 -1542.078788 66.399529 BFGS: 712 00:38:03 -1542.401874 66.356006 BFGS: 713 00:38:04 -1542.724113 66.310645 BFGS: 714 00:38:04 -1543.045232 66.265270 BFGS: 715 00:38:05 -1543.365816 66.222935 BFGS: 716 00:38:06 -1543.684867 66.168807 BFGS: 717 00:38:07 -1544.003208 66.126351 BFGS: 718 00:38:08 -1544.320261 66.070745 BFGS: 719 00:38:09 -1544.636669 66.029059 BFGS: 720 00:38:10 -1544.951733 65.969174 BFGS: 721 00:38:11 -1545.266299 65.926182 BFGS: 722 00:38:12 -1545.579943 65.868271 BFGS: 723 00:38:12 -1545.891954 65.911890 BFGS: 724 00:38:14 -1546.204017 65.978036 BFGS: 725 00:38:16 -1546.516149 66.034310 BFGS: 726 00:38:18 -1546.829100 66.094413 BFGS: 727 00:38:21 -1547.144415 66.144785 BFGS: 728 00:38:23 -1547.461940 66.192983 BFGS: 729 00:38:24 -1547.783128 66.242940 BFGS: 730 00:38:25 -1548.109140 66.295255 BFGS: 731 00:38:26 -1548.441756 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00:39:01 -1572.019495 78.476811 BFGS: 780 00:39:02 -1572.419939 78.467840 BFGS: 781 00:39:02 -1572.967095 78.319056 BFGS: 782 00:39:04 -1573.655723 78.192198 BFGS: 783 00:39:04 -1574.457477 77.995830 BFGS: 784 00:39:04 -1575.329278 77.791495 BFGS: 785 00:39:05 -1576.233655 77.468805 BFGS: 786 00:39:06 -1577.144761 77.140136 BFGS: 787 00:39:07 -1578.046865 76.681239 BFGS: 788 00:39:07 -1578.934216 76.227040 BFGS: 789 00:39:08 -1579.804941 75.629981 BFGS: 790 00:39:09 -1580.660918 75.064808 BFGS: 791 00:39:09 -1581.502293 74.349031 BFGS: 792 00:39:10 -1582.331736 73.710024 BFGS: 793 00:39:11 -1583.149231 72.902589 BFGS: 794 00:39:11 -1583.957744 72.901833 BFGS: 795 00:39:12 -1584.756518 73.229896 BFGS: 796 00:39:12 -1585.548584 73.421406 BFGS: 797 00:39:13 -1586.332473 73.706275 BFGS: 798 00:39:14 -1587.111576 73.831263 BFGS: 799 00:39:14 -1587.883618 74.057507 BFGS: 800 00:39:14 -1588.652508 74.124700 BFGS: 801 00:39:15 -1589.416460 74.276152 BFGS: 802 00:39:15 -1590.177317 74.292470 BFGS: 803 00:39:16 -1590.935065 74.370295 BFGS: 804 00:39:17 -1591.689381 74.336852 BFGS: 805 00:39:18 -1592.442580 74.352526 BFGS: 806 00:39:19 -1593.191153 74.267278 BFGS: 807 00:39:19 -1593.940815 74.232822 BFGS: 808 00:39:20 -1594.683599 74.099792 BFGS: 809 00:39:21 -1595.424698 74.021558 BFGS: 810 00:39:22 -1596.163633 73.852971 BFGS: 811 00:39:23 -1596.900061 73.724986 BFGS: 812 00:39:24 -1597.636542 73.531126 BFGS: 813 00:39:24 -1598.369881 73.357421 BFGS: 814 00:39:25 -1599.104637 73.147202 BFGS: 815 00:39:25 -1599.833608 72.939279 BFGS: 816 00:39:26 -1600.562508 72.709849 BFGS: 817 00:39:26 -1601.288664 72.478092 BFGS: 818 00:39:27 -1602.014103 72.232686 BFGS: 819 00:39:28 -1602.735551 71.979811 BFGS: 820 00:39:29 -1603.455791 71.715798 BFGS: 821 00:39:29 -1604.172546 71.448795 BFGS: 822 00:39:30 -1604.887900 71.176130 BFGS: 823 00:39:31 -1605.600185 70.902124 BFGS: 824 00:39:32 -1606.310114 70.619025 BFGS: 825 00:39:32 -1607.017503 70.338087 BFGS: 826 00:39:33 -1607.722645 70.049450 BFGS: 827 00:39:33 -1608.425353 69.762719 BFGS: 828 00:39:34 -1609.126327 69.465769 BFGS: 829 00:39:34 -1609.824349 69.174733 BFGS: 830 00:39:35 -1610.520040 68.877639 BFGS: 831 00:39:36 -1611.213136 68.586088 BFGS: 832 00:39:36 -1611.904014 68.288439 BFGS: 833 00:39:37 -1612.592286 68.006709 BFGS: 834 00:39:38 -1613.278991 67.704713 BFGS: 835 00:39:38 -1613.962777 67.413020 BFGS: 836 00:39:39 -1614.644217 67.112006 BFGS: 837 00:39:39 -1615.322688 66.821926 BFGS: 838 00:39:39 -1615.998882 66.520139 BFGS: 839 00:39:40 -1616.671897 66.231718 BFGS: 840 00:39:41 -1617.342707 65.928001 BFGS: 841 00:39:42 -1618.010069 65.641672 BFGS: 842 00:39:42 -1618.675286 65.335009 BFGS: 843 00:39:43 -1619.336763 65.050737 BFGS: 844 00:39:43 -1619.996198 64.740915 BFGS: 845 00:39:44 -1620.652643 64.458413 BFGS: 846 00:39:45 -1621.307625 64.148340 BFGS: 847 00:39:46 -1621.958105 63.862706 BFGS: 848 00:39:47 -1622.606052 63.550932 BFGS: 849 00:39:48 -1623.249503 63.261032 BFGS: 850 00:39:49 -1623.889852 62.948698 BFGS: 851 00:39:50 -1624.525948 62.654393 BFGS: 852 00:39:50 -1625.158594 62.341273 BFGS: 853 00:39:51 -1625.787132 62.042658 BFGS: 854 00:39:52 -1626.412004 61.727754 BFGS: 855 00:39:53 -1627.032789 61.424872 BFGS: 856 00:39:54 -1627.649762 61.107116 BFGS: 857 00:39:55 -1628.262567 60.799922 BFGS: 858 00:39:55 -1628.871454 60.478360 BFGS: 859 00:39:56 -1629.476066 60.166768 BFGS: 860 00:39:56 -1630.077345 59.853433 BFGS: 861 00:39:57 -1630.674696 59.534964 BFGS: 862 00:39:57 -1631.268276 59.201597 BFGS: 863 00:39:58 -1631.856690 58.878004 BFGS: 864 00:39:59 -1632.440996 58.539053 BFGS: 865 00:40:00 -1633.019615 58.211738 BFGS: 866 00:40:01 -1633.594232 57.867950 BFGS: 867 00:40:02 -1634.163025 57.535838 BFGS: 868 00:40:03 -1634.728158 57.187541 BFGS: 869 00:40:04 -1635.287432 56.851188 BFGS: 870 00:40:04 -1635.843113 56.502726 BFGS: 871 00:40:05 -1636.392615 56.157353 BFGS: 872 00:40:06 -1636.938117 55.805132 BFGS: 873 00:40:07 -1637.477508 55.450519 BFGS: 874 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37.196628 BFGS: 922 00:41:01 -1658.748171 36.842783 BFGS: 923 00:41:02 -1659.120114 36.475555 BFGS: 924 00:41:03 -1659.487579 36.124482 BFGS: 925 00:41:04 -1659.855627 35.767008 BFGS: 926 00:41:05 -1660.219972 35.419629 BFGS: 927 00:41:06 -1660.583390 35.072063 BFGS: 928 00:41:07 -1660.943890 34.732001 BFGS: 929 00:41:09 -1661.301582 34.393979 BFGS: 930 00:41:10 -1661.656160 34.065135 BFGS: 931 00:41:11 -1662.008582 33.739366 BFGS: 932 00:41:14 -1662.358937 33.430110 BFGS: 933 00:41:17 -1662.705638 33.112757 BFGS: 934 00:41:19 -1663.050270 32.804786 BFGS: 935 00:41:21 -1663.394183 32.497552 BFGS: 936 00:41:21 -1663.737713 32.196170 BFGS: 937 00:41:22 -1664.077185 31.894544 BFGS: 938 00:41:24 -1664.416009 31.604335 BFGS: 939 00:41:26 -1664.756586 31.309101 BFGS: 940 00:41:27 -1665.088627 31.037946 BFGS: 941 00:41:28 -1665.419993 30.758774 BFGS: 942 00:41:29 -1665.750907 30.484816 BFGS: 943 00:41:30 -1666.086030 30.208598 BFGS: 944 00:41:31 -1666.426819 29.927729 BFGS: 945 00:41:32 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-1754.374752 69.338473 BFGS: 1040 00:44:45 -1755.522067 69.759567 BFGS: 1041 00:44:49 -1756.650128 70.159837 BFGS: 1042 00:44:51 -1757.755860 70.533796 BFGS: 1043 00:44:53 -1758.843254 70.886167 BFGS: 1044 00:44:56 -1759.909145 71.215258 BFGS: 1045 00:45:01 -1760.957025 71.518395 BFGS: 1046 00:45:06 -1761.984237 71.801089 BFGS: 1047 00:45:09 -1762.994251 72.058864 BFGS: 1048 00:45:11 -1763.984097 72.298271 BFGS: 1049 00:45:13 -1764.957718 72.510758 BFGS: 1050 00:45:17 -1765.911971 72.708396 BFGS: 1051 00:45:19 -1766.850972 72.876374 BFGS: 1052 00:45:20 -1767.771717 73.033108 BFGS: 1053 00:45:22 -1768.678421 73.155558 BFGS: 1054 00:45:23 -1769.568179 73.271739 BFGS: 1055 00:45:23 -1770.443431 73.357984 BFGS: 1056 00:45:24 -1771.302881 73.435825 BFGS: 1057 00:45:25 -1772.149497 73.480150 BFGS: 1058 00:45:26 -1772.982132 73.518804 BFGS: 1059 00:45:27 -1773.802589 73.525508 BFGS: 1060 00:45:28 -1774.610302 73.524495 BFGS: 1061 00:45:29 -1775.406547 73.494448 BFGS: 1062 00:45:29 -1776.191250 73.454769 BFGS: 1063 00:45:30 -1776.964877 73.399110 BFGS: 1064 00:45:31 -1777.727581 73.322649 BFGS: 1065 00:45:32 -1778.480685 73.225593 BFGS: 1066 00:45:33 -1779.224174 73.113835 BFGS: 1067 00:45:34 -1779.958536 72.982738 BFGS: 1068 00:45:35 -1780.684145 72.837128 BFGS: 1069 00:45:36 -1781.401226 72.673834 BFGS: 1070 00:45:37 -1782.110345 72.496075 BFGS: 1071 00:45:37 -1782.811545 72.302221 BFGS: 1072 00:45:39 -1783.505510 72.094182 BFGS: 1073 00:45:39 -1784.192146 71.871416 BFGS: 1074 00:45:40 -1784.872217 71.635043 BFGS: 1075 00:45:41 -1785.545513 71.385040 BFGS: 1076 00:45:41 -1786.212867 71.122309 BFGS: 1077 00:45:42 -1786.873957 70.846759 BFGS: 1078 00:45:43 -1787.529687 70.559657 BFGS: 1079 00:45:43 -1788.179616 70.260245 BFGS: 1080 00:45:44 -1788.824733 69.950757 BFGS: 1081 00:45:45 -1789.464460 69.629142 BFGS: 1082 00:45:45 -1790.099897 69.299231 BFGS: 1083 00:45:46 -1790.730300 68.957036 BFGS: 1084 00:45:47 -1791.356908 68.608624 BFGS: 1085 00:45:48 -1791.978786 68.247426 BFGS: 1086 00:45:49 -1792.597342 67.882362 BFGS: 1087 00:45:49 -1793.211425 67.503708 BFGS: 1088 00:45:50 -1793.822628 67.123712 BFGS: 1089 00:45:50 -1794.429582 66.729157 BFGS: 1090 00:45:52 -1795.034084 66.335748 BFGS: 1091 00:45:53 -1795.634381 65.926926 BFGS: 1092 00:45:54 -1796.232630 65.522331 BFGS: 1093 00:45:54 -1796.827116 65.101829 BFGS: 1094 00:45:55 -1797.419794 64.685758 BFGS: 1095 00:45:56 -1798.008723 64.255456 BFGS: 1096 00:45:56 -1798.596103 63.830220 BFGS: 1097 00:45:57 -1799.180317 63.389845 BFGS: 1098 00:45:57 -1799.763050 62.954521 BFGS: 1099 00:45:58 -1800.342974 62.505708 BFGS: 1100 00:45:59 -1800.921030 62.062989 BFGS: 1101 00:46:00 -1801.496718 61.607987 BFGS: 1102 00:46:01 -1802.071116 61.156546 BFGS: 1103 00:46:01 -1802.643181 60.694650 BFGS: 1104 00:46:02 -1803.214024 60.236387 BFGS: 1105 00:46:03 -1803.782703 59.768870 BFGS: 1106 00:46:04 -1804.350237 59.304631 BFGS: 1107 00:46:05 -1804.915773 58.832268 BFGS: 1108 00:46:08 -1805.480236 58.362864 BFGS: 1109 00:46:12 -1806.042851 57.886323 BFGS: 1110 00:46:14 -1806.604459 57.412511 BFGS: 1111 00:46:16 -1807.164455 56.932400 BFGS: 1112 00:46:17 -1807.722962 56.454028 BFGS: 1113 00:46:18 -1808.280227 55.972111 BFGS: 1114 00:46:19 -1808.836549 55.491402 BFGS: 1115 00:46:20 -1809.391267 55.006071 BFGS: 1116 00:46:21 -1809.945202 54.523499 BFGS: 1117 00:46:22 -1810.497667 54.036419 BFGS: 1118 00:46:22 -1811.049378 53.551883 BFGS: 1119 00:46:22 -1811.599695 53.063155 BFGS: 1120 00:46:23 -1812.149285 52.577033 BFGS: 1121 00:46:25 -1812.697531 52.086977 BFGS: 1122 00:46:26 -1813.245075 51.599678 BFGS: 1123 00:46:27 -1813.791305 51.108639 BFGS: 1124 00:46:28 -1814.336855 50.620565 BFGS: 1125 00:46:30 -1814.881103 50.128882 BFGS: 1126 00:46:31 -1815.424689 49.640419 BFGS: 1127 00:46:32 -1815.967018 49.148414 BFGS: 1128 00:46:33 -1816.508373 48.660289 BFGS: 1129 00:46:34 -1817.048597 48.169479 BFGS: 1130 00:46:34 -1817.588341 47.681514 BFGS: 1131 00:46:36 -1818.126253 47.192051 BFGS: 1132 00:46:38 -1818.663562 46.706041 BFGS: 1133 00:46:40 -1819.199760 46.218508 BFGS: 1134 00:46:41 -1819.735249 45.733692 BFGS: 1135 00:46:42 -1820.269489 45.254447 BFGS: 1136 00:46:43 -1820.802782 44.770758 BFGS: 1137 00:46:45 -1821.334865 44.284561 BFGS: 1138 00:46:46 -1821.866382 43.802091 BFGS: 1139 00:46:46 -1822.395930 43.315999 BFGS: 1140 00:46:47 -1822.924828 42.835110 BFGS: 1141 00:46:48 -1823.451905 42.351145 BFGS: 1142 00:46:49 -1823.978200 41.871980 BFGS: 1143 00:46:50 -1824.502651 41.389530 BFGS: 1144 00:46:52 -1825.026219 40.912337 BFGS: 1145 00:46:53 -1825.547878 40.431509 BFGS: 1146 00:46:54 -1826.068395 39.956287 BFGS: 1147 00:46:55 -1826.586907 39.477466 BFGS: 1148 00:46:56 -1827.103905 39.005250 BFGS: 1149 00:46:57 -1827.618787 38.529135 BFGS: 1150 00:46:58 -1828.132278 38.059895 BFGS: 1151 00:46:59 -1828.643495 37.586506 BFGS: 1152 00:47:00 -1829.153242 37.119428 BFGS: 1153 00:47:01 -1829.660592 36.648827 BFGS: 1154 00:47:02 -1830.166320 36.183779 BFGS: 1155 00:47:02 -1830.669259 35.715975 BFGS: 1156 00:47:04 -1831.170162 35.254681 BFGS: 1157 00:47:05 -1831.668554 34.791237 BFGS: 1158 00:47:06 -1832.164987 34.332842 BFGS: 1159 00:47:08 -1832.658821 33.872333 BFGS: 1160 00:47:09 -1833.150197 33.415986 BFGS: 1161 00:47:10 -1833.638744 32.958427 BFGS: 1162 00:47:11 -1834.124763 32.504160 BFGS: 1163 00:47:12 -1834.607697 32.049410 BFGS: 1164 00:47:13 -1835.087854 31.596934 BFGS: 1165 00:47:14 -1835.564877 31.146575 BFGS: 1166 00:47:14 -1836.038851 30.695419 BFGS: 1167 00:47:15 -1836.509348 30.244859 BFGS: 1168 00:47:16 -1836.976420 29.793321 BFGS: 1169 00:47:17 -1837.439855 29.344226 BFGS: 1170 00:47:18 -1837.899765 28.896792 BFGS: 1171 00:47:19 -1838.355846 28.449736 BFGS: 1172 00:47:21 -1838.808150 28.003789 BFGS: 1173 00:47:22 -1839.256425 27.558188 BFGS: 1174 00:47:23 -1839.700699 27.113505 BFGS: 1175 00:47:24 -1840.140747 26.669098 BFGS: 1176 00:47:25 -1840.576601 26.225422 BFGS: 1177 00:47:26 -1841.007783 25.783062 BFGS: 1178 00:47:27 -1841.434615 25.341202 BFGS: 1179 00:47:28 -1841.856912 24.899238 BFGS: 1180 00:47:29 -1842.274796 24.455965 BFGS: 1181 00:47:30 -1842.687868 24.013469 BFGS: 1182 00:47:31 -1843.096226 23.571693 BFGS: 1183 00:47:32 -1843.499768 23.130400 BFGS: 1184 00:47:33 -1843.898380 22.689120 BFGS: 1185 00:47:34 -1844.292037 22.246700 BFGS: 1186 00:47:35 -1844.680725 21.804407 BFGS: 1187 00:47:36 -1845.064361 21.361218 BFGS: 1188 00:47:36 -1845.442959 20.917701 BFGS: 1189 00:47:37 -1845.816446 20.473358 BFGS: 1190 00:47:39 -1846.184853 20.028363 BFGS: 1191 00:47:41 -1846.548126 19.582538 BFGS: 1192 00:47:42 -1846.906310 19.135812 BFGS: 1193 00:47:43 -1847.259370 18.688221 BFGS: 1194 00:47:44 -1847.607366 18.239521 BFGS: 1195 00:47:45 -1847.950285 17.789918 BFGS: 1196 00:47:46 -1848.288200 17.339024 BFGS: 1197 00:47:47 -1848.621122 16.887204 BFGS: 1198 00:47:48 -1848.949137 16.433936 BFGS: 1199 00:47:49 -1849.272279 15.979746 BFGS: 1200 00:47:50 -1849.590646 15.523969 BFGS: 1201 00:47:51 -1849.904295 15.067316 BFGS: 1202 00:47:52 -1850.213339 14.608958 BFGS: 1203 00:47:53 -1850.517853 14.149819 BFGS: 1204 00:47:54 -1850.817965 13.688880 BFGS: 1205 00:47:55 -1851.113771 13.227315 BFGS: 1206 00:47:56 -1851.405409 12.763880 BFGS: 1207 00:47:57 -1851.692994 12.300046 BFGS: 1208 00:47:58 -1851.976675 11.834298 BFGS: 1209 00:47:58 -1852.256586 11.368458 BFGS: 1210 00:47:59 -1852.532926 10.911226 BFGS: 1211 00:48:00 -1852.805755 10.440910 BFGS: 1212 00:48:01 -1853.075306 9.971894 BFGS: 1213 00:48:01 -1853.341731 9.502307 BFGS: 1214 00:48:03 -1853.605184 9.344079 BFGS: 1215 00:48:04 -1853.865841 9.252316 BFGS: 1216 00:48:06 -1854.123861 9.166344 BFGS: 1217 00:48:07 -1854.379434 9.288905 BFGS: 1218 00:48:07 -1854.632715 9.517357 BFGS: 1219 00:48:08 -1854.883905 9.739046 BFGS: 1220 00:48:09 -1855.133151 9.956357 BFGS: 1221 00:48:10 -1855.380661 10.166682 BFGS: 1222 00:48:11 -1855.626569 10.371859 BFGS: 1223 00:48:13 -1855.871089 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01:37:10 -3163.968421 7.872547 BFGS: 3253 01:37:14 -3164.023374 6.724653 BFGS: 3254 01:37:16 -3164.099845 5.687725 BFGS: 3255 01:37:18 -3164.189847 4.852848 BFGS: 3256 01:37:21 -3164.291537 4.697282 BFGS: 3257 01:37:25 -3164.393629 4.894243 BFGS: 3258 01:37:27 -3164.477331 5.168162 BFGS: 3259 01:37:29 -3164.519814 5.081778 BFGS: 3260 01:37:31 -3164.550322 4.750585 BFGS: 3261 01:37:35 -3164.572964 4.208971 BFGS: 3262 01:37:38 -3164.588162 3.589219 BFGS: 3263 01:37:42 -3164.599674 3.398596 BFGS: 3264 01:37:46 -3164.609062 3.424015 BFGS: 3265 01:37:49 -3164.613313 3.384078 BFGS: 3266 01:37:51 -3164.616051 3.392956 BFGS: 3267 01:37:54 -3164.618146 3.399982 BFGS: 3268 01:37:58 -3164.620026 3.446851 BFGS: 3269 01:38:01 -3164.621332 3.466986 BFGS: 3270 01:38:03 -3164.622165 3.484292 BFGS: 3271 01:38:09 -3164.622663 3.470384 BFGS: 3272 01:38:12 -3164.623032 3.453343 BFGS: 3273 01:38:16 -3164.623359 3.420744 BFGS: 3274 01:38:18 -3164.623733 3.384867 BFGS: 3275 01:38:22 -3164.624085 3.351575 BFGS: 3276 01:38:25 -3164.624375 3.341239 BFGS: 3277 01:38:29 -3164.624588 3.347194 BFGS: 3278 01:38:32 -3164.624789 3.366674 BFGS: 3279 01:38:33 -3164.625063 3.392330 BFGS: 3280 01:38:35 -3164.625584 3.431046 BFGS: 3281 01:38:38 -3164.626739 3.487073 BFGS: 3282 01:38:41 -3164.629445 3.573610 BFGS: 3283 01:38:45 -3164.635824 3.700795 BFGS: 3284 01:38:47 -3164.650566 3.874775 BFGS: 3285 01:38:48 -3164.681864 4.050172 BFGS: 3286 01:38:50 -3164.734332 4.049508 BFGS: 3287 01:38:54 -3164.798549 3.925201 BFGS: 3288 01:38:55 -3164.837561 4.166292 BFGS: 3289 01:38:58 -3164.848878 3.960024 BFGS: 3290 01:39:00 -3164.850518 3.782405 BFGS: 3291 01:39:03 -3164.850897 3.691533 BFGS: 3292 01:39:07 -3164.851076 3.635105 BFGS: 3293 01:39:10 -3164.851167 3.604947 BFGS: 3294 01:39:14 -3164.851226 3.583934 BFGS: 3295 01:39:17 -3164.851257 3.571868 BFGS: 3296 01:39:19 -3164.851273 3.565046 BFGS: 3297 01:39:22 -3164.851281 3.561920 BFGS: 3298 01:39:24 -3164.851284 3.560155 BFGS: 3299 01:39:27 -3164.851285 3.559402 BFGS: 3300 01:39:30 -3164.851286 3.558621 BFGS: 3301 01:39:32 -3164.851286 3.558488 BFGS: 3302 01:39:34 -3164.851286 3.558072 BFGS: 3303 01:39:36 -3164.851286 3.558018 BFGS: 3304 01:39:38 -3164.851286 3.557807 BFGS: 3305 01:39:39 -3164.851287 3.557626 BFGS: 3306 01:39:42 -3164.851288 3.557231 BFGS: 3307 01:39:44 -3164.851290 3.556679 BFGS: 3308 01:39:45 -3164.851297 3.555755 BFGS: 3309 01:39:47 -3164.851314 3.554354 BFGS: 3310 01:39:50 -3164.851359 3.552134 BFGS: 3311 01:39:51 -3164.851473 3.548663 BFGS: 3312 01:39:52 -3164.851770 3.543053 BFGS: 3313 01:39:55 -3164.852542 3.533697 BFGS: 3314 01:39:57 -3164.854551 3.517181 BFGS: 3315 01:40:00 -3164.859777 3.486059 BFGS: 3316 01:40:02 -3164.873294 3.423242 BFGS: 3317 01:40:05 -3164.907711 4.080958 BFGS: 3318 01:40:07 -3164.991653 5.679784 BFGS: 3319 01:40:10 -3165.137639 6.973237 BFGS: 3320 01:40:12 -3165.356218 7.496106 BFGS: 3321 01:40:14 -3165.664161 6.606322 BFGS: 3322 01:40:15 -3165.890587 3.373418 BFGS: 3323 01:40:17 -3165.944721 1.152162 BFGS: 3324 01:40:18 -3165.955123 0.089086 BFGS: 3325 01:40:19 -3165.955407 0.025628 BFGS: 3326 01:40:20 -3165.955424 0.016400 BFGS: 3327 01:40:22 -3165.955426 0.001837 BFGS: 3328 01:40:24 -3165.955426 0.000849 BFGS: 3329 01:40:26 -3165.955426 0.000191 BFGS: 3330 01:40:29 -3165.955426 0.000050 BFGS: 3331 01:40:30 -3165.955426 0.000010 BFGS: 3332 01:40:33 -3165.955426 0.000002 BFGS: 3333 01:40:34 -3165.955426 0.000001 BFGS: 3334 01:40:36 -3165.955426 0.000000 BFGS: 3335 01:40:39 -3165.955426 0.000000 BFGS: 3336 01:40:41 -3165.955426 0.000000 BFGS: 3337 01:40:43 -3165.955426 0.000000 BFGS: 3338 01:40:45 -3165.955426 0.000000 Minimization converged after 3338 steps. Maximum force component: 1.0897474273657838e-08 eV/Angstrom Maximum stress component: 1.144010988443757e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[1. 0.34676345 0.25 ] [0.5 0.84676345 0.25 ] [1. 0.65323655 0.75 ] [0.5 0.15323655 0.75 ] [0.6005334 0.17880246 0.19261036] [0.3994666 0.17880246 0.30738964] [0.1005334 0.67880246 0.19261036] [0.8994666 0.67880246 0.30738964] [0.3994666 0.82119754 0.80738964] [0.6005334 0.82119754 0.69261036] [0.8994666 0.32119754 0.80738964] [0.1005334 0.32119754 0.69261036] [1. 0.85396671 0.25 ] [0.5 0.35396671 0.25 ] [1. 0.14603329 0.75 ] [0.5 0.64603329 0.75 ] [0.23856823 0.82069699 0.0667558 ] [0.76143177 0.82069699 0.4332442 ] [0.73856823 0.32069699 0.0667558 ] [0.26143177 0.32069699 0.4332442 ] [0.76143177 0.17930301 0.9332442 ] [0.23856823 0.17930301 0.5667558 ] [0.26143177 0.67930301 0.9332442 ] [0.73856823 0.67930301 0.5667558 ] [0.55623709 0.3250282 0.23966756] [0.44376291 0.3250282 0.26033244] [0.05623709 0.8250282 0.23966756] [0.94376291 0.8250282 0.26033244] [0.44376291 0.6749718 0.76033244] [0.55623709 0.6749718 0.73966756] [0.94376291 0.1749718 0.76033244] [0.05623709 0.1749718 0.73966756] [0.92009744 0.48256868 0.73299068] [0.07990256 0.48256868 0.76700932] [0.42009744 0.98256868 0.73299068] [0.57990256 0.98256868 0.76700932] [0.07990256 0.51743132 0.26700932] [0.92009744 0.51743132 0.23299068] [0.57990256 0.01743132 0.26700932] [0.42009744 0.01743132 0.23299068] [1. 0.66451398 0.25 ] [0.5 0.16451398 0.25 ] [1. 0.33548602 0.75 ] [0.5 0.83548602 0.75 ] [0.54054898 0.68290111 0.46011527] [0.45945102 0.68290111 0.03988473] [0.04054898 0.18290111 0.46011527] [0.95945102 0.18290111 0.03988473] [0.45945102 0.31709889 0.53988473] [0.54054898 0.31709889 0.96011527] [0.95945102 0.81709889 0.53988473] [0.04054898 0.81709889 0.96011527] [1. 0.03189875 0.25 ] [0.5 0.53189875 0.25 ] [1. 0.96810125 0.75 ] [0.5 0.46810125 0.75 ] [0.5718761 0.5605383 0.65851637] [0.4281239 0.5605383 0.84148363] [0.0718761 0.0605383 0.65851637] [0.9281239 0.0605383 0.84148363] [0.4281239 0.4394617 0.34148363] [0.5718761 0.4394617 0.15851637] [0.9281239 0.9394617 0.34148363] [0.0718761 0.9394617 0.15851637] [0.03227491 0.5686712 0.96122809] [0.96772509 0.5686712 0.53877191] [0.53227491 0.0686712 0.96122809] [0.46772509 0.0686712 0.53877191] [0.96772509 0.4313288 0.03877191] [0.03227491 0.4313288 0.46122809] [0.46772509 0.9313288 0.03877191] [0.53227491 0.9313288 0.46122809]] cellpar = Cell([[7.845849151027093, 1.2722125837530677e-16, -4.491160965370679], [4.9658469726000295e-17, 5.208287670637561, 4.164206835146804e-17], [-5.520489681866258, -2.262337366134017e-17, 5.2869908601352655]]) forces = [[ 8.34501602e-26 8.58625199e-09 6.77430833e-26] [ 8.34501602e-26 8.58625199e-09 6.77430833e-26] [-8.34501602e-26 -8.58625199e-09 -6.77430833e-26] [-8.34501602e-26 -8.58625199e-09 -6.77430833e-26] [-8.16804625e-09 6.96492276e-09 -6.51950204e-09] [ 8.16804625e-09 6.96492276e-09 6.51950204e-09] [-8.16804625e-09 6.96492276e-09 -6.51950204e-09] [ 8.16804625e-09 6.96492276e-09 6.51950204e-09] [ 8.16804625e-09 -6.96492276e-09 6.51950204e-09] [-8.16804625e-09 -6.96492276e-09 -6.51950204e-09] [ 8.16804625e-09 -6.96492276e-09 6.51950204e-09] [-8.16804625e-09 -6.96492276e-09 -6.51950204e-09] [-4.82633350e-26 -4.83731754e-09 -3.72352010e-26] [-4.79846215e-26 -4.83731754e-09 -3.75021258e-26] [ 4.79846215e-26 4.83731754e-09 3.75021258e-26] [ 4.82633350e-26 4.83731754e-09 3.72352010e-26] [ 5.78602932e-09 4.58359405e-09 -1.62012002e-09] [-5.78602932e-09 4.58359405e-09 1.62012002e-09] [ 5.78602932e-09 4.58359405e-09 -1.62012002e-09] [-5.78602932e-09 4.58359405e-09 1.62012002e-09] [-5.78602932e-09 -4.58359405e-09 1.62012002e-09] [ 5.78602932e-09 -4.58359405e-09 -1.62012002e-09] [-5.78602932e-09 -4.58359405e-09 1.62012002e-09] [ 5.78602932e-09 -4.58359405e-09 -1.62012002e-09] [-5.40019223e-10 3.53774666e-10 3.87266835e-09] [ 5.40019223e-10 3.53774666e-10 -3.87266835e-09] [-5.40019223e-10 3.53774666e-10 3.87266835e-09] [ 5.40019223e-10 3.53774666e-10 -3.87266835e-09] [ 5.40019223e-10 -3.53774666e-10 -3.87266835e-09] [-5.40019223e-10 -3.53774666e-10 3.87266835e-09] [ 5.40019223e-10 -3.53774666e-10 -3.87266835e-09] [-5.40019223e-10 -3.53774666e-10 3.87266835e-09] [ 2.87927233e-09 -1.25175600e-09 -6.43299743e-09] [-2.87927233e-09 -1.25175600e-09 6.43299743e-09] [ 2.87927233e-09 -1.25175600e-09 -6.43299743e-09] [-2.87927233e-09 -1.25175600e-09 6.43299743e-09] [-2.87927233e-09 1.25175600e-09 6.43299743e-09] [ 2.87927233e-09 1.25175600e-09 -6.43299743e-09] [-2.87927233e-09 1.25175600e-09 6.43299743e-09] [ 2.87927233e-09 1.25175600e-09 -6.43299743e-09] [ 1.00733162e-25 1.08974743e-08 8.89430561e-26] [ 1.00733162e-25 1.08974743e-08 8.89430561e-26] [-1.02178262e-25 -1.08974743e-08 -8.81695358e-26] [-1.00733162e-25 -1.08974743e-08 -8.89430561e-26] [-7.91340668e-09 3.43128412e-10 8.36861455e-10] [ 7.91340668e-09 3.43128412e-10 -8.36861455e-10] [-7.91340668e-09 3.43128412e-10 8.36861455e-10] [ 7.91340668e-09 3.43128412e-10 -8.36861455e-10] [ 7.91340668e-09 -3.43128412e-10 -8.36861455e-10] [-7.91340668e-09 -3.43128412e-10 8.36861455e-10] [ 7.91340668e-09 -3.43128412e-10 -8.36861455e-10] [-7.91340668e-09 -3.43128412e-10 8.36861455e-10] [ 8.17731798e-26 8.57654790e-09 6.85724784e-26] [ 8.17731798e-26 8.57654790e-09 6.85724784e-26] [-8.01887232e-26 -8.57654790e-09 -6.94794611e-26] [-8.01887232e-26 -8.57654790e-09 -6.94794611e-26] [ 8.44000767e-09 -1.95064483e-09 -2.05102592e-09] [-8.44000767e-09 -1.95064483e-09 2.05102592e-09] [ 8.44000767e-09 -1.95064483e-09 -2.05102592e-09] [-8.44000767e-09 -1.95064483e-09 2.05102592e-09] [-8.44000767e-09 1.95064483e-09 2.05102592e-09] [ 8.44000767e-09 1.95064483e-09 -2.05102592e-09] [-8.44000767e-09 1.95064483e-09 2.05102592e-09] [ 8.44000767e-09 1.95064483e-09 -2.05102592e-09] [ 9.95878231e-09 -3.47633837e-09 1.59712819e-09] [-9.95878231e-09 -3.47633837e-09 -1.59712819e-09] [ 9.95878231e-09 -3.47633837e-09 1.59712819e-09] [-9.95878231e-09 -3.47633837e-09 -1.59712819e-09] [-9.95878231e-09 3.47633837e-09 -1.59712819e-09] [ 9.95878231e-09 3.47633837e-09 1.59712819e-09] [-9.95878231e-09 3.47633837e-09 -1.59712819e-09] [ 9.95878231e-09 3.47633837e-09 1.59712819e-09]] stress = [-4.01294337e-10 5.55635387e-10 -1.64647750e-10 3.01983848e-27 1.14401099e-09 -7.05337637e-26] energy per atom = -43.97160314050428 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0