element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A2B2C2D_oP28_62_2c_2c_2c_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.498', '0.69088021', '0.84652859', '0.23824088', '0.40103041', '0.12707497', '0.55921041', '0.42311463', '0.58621989', '0.47690476', '0.34984254', '0.38922867', '0.44908152', '0.029477738', '0.67275155', '0.18283483', '0.24090239'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'H', 'H', 'N', 'N', 'O'] representative atom coordinates = [[0.23824088 0.25 0.40103041] [0.12707497 0.25 0.55921041] [0.42311463 0.25 0.58621989] [0.47690476 0.25 0.34984254] [0.38922867 0.25 0.44908152] [0.02947774 0.25 0.67275155] [0.18283483 0.25 0.24090239]] spacegroup = 62 cell = [[8.498, 0, 0], [0, 5.8711, 0], [0, 0, 7.1938]] ========================================= Step Time Energy fmax BFGS: 0 13:22:36 164.560343 1007.1804 BFGS: 1 13:22:37 -65.718992 273.8630 BFGS: 2 13:22:37 -94.089459 281.0772 BFGS: 3 13:22:37 -110.732436 256.7133 BFGS: 4 13:22:37 -114.596640 233.1620 BFGS: 5 13:22:37 -133.145603 185.9569 BFGS: 6 13:22:37 -148.184456 139.7727 BFGS: 7 13:22:37 -160.622205 97.5856 BFGS: 8 13:22:37 -171.788722 61.2596 BFGS: 9 13:22:37 -180.624475 33.1416 BFGS: 10 13:22:38 -177.112457 61.2502 BFGS: 11 13:22:38 -184.464891 13.1928 BFGS: 12 13:22:38 -186.194956 7.7587 BFGS: 13 13:22:38 -187.264334 4.0578 BFGS: 14 13:22:39 -187.995967 3.9094 BFGS: 15 13:22:39 -188.739788 3.4735 BFGS: 16 13:22:39 -189.490495 5.1538 BFGS: 17 13:22:39 -190.243087 6.7797 BFGS: 18 13:22:39 -190.998848 8.2056 BFGS: 19 13:22:40 -191.767378 9.3854 BFGS: 20 13:22:40 -192.574973 10.2795 BFGS: 21 13:22:40 -193.464407 10.8703 BFGS: 22 13:22:40 -194.504636 11.1619 BFGS: 23 13:22:40 -195.784932 11.1770 BFGS: 24 13:22:40 -197.407132 10.9396 BFGS: 25 13:22:40 -199.477856 10.4594 BFGS: 26 13:22:40 -202.092009 9.7357 BFGS: 27 13:22:41 -205.241924 9.7083 BFGS: 28 13:22:41 -208.505403 9.9302 BFGS: 29 13:22:41 -210.936652 9.6598 BFGS: 30 13:22:41 -212.844727 13.9507 BFGS: 31 13:22:41 -214.782693 17.5433 BFGS: 32 13:22:41 -216.741470 21.5865 BFGS: 33 13:22:41 -218.702722 26.1006 BFGS: 34 13:22:42 -220.654206 30.9992 BFGS: 35 13:22:42 -222.601440 36.0545 BFGS: 36 13:22:42 -224.579883 40.9644 BFGS: 37 13:22:42 -226.609360 45.6065 BFGS: 38 13:22:43 -228.558208 50.4819 BFGS: 39 13:22:43 -230.070576 55.4357 BFGS: 40 13:22:43 -231.434940 58.2468 BFGS: 41 13:22:43 -232.704096 60.3589 BFGS: 42 13:22:43 -233.964639 62.4525 BFGS: 43 13:22:44 -235.216725 65.4087 BFGS: 44 13:22:44 -236.722127 69.2793 BFGS: 45 13:22:44 -239.503836 72.2233 BFGS: 46 13:22:44 -243.456577 71.5577 BFGS: 47 13:22:44 -246.736568 72.1786 BFGS: 48 13:22:45 -249.383643 63.0930 BFGS: 49 13:22:45 -251.242546 55.2504 BFGS: 50 13:22:45 -252.819150 48.5089 BFGS: 51 13:22:45 -254.260031 42.4884 BFGS: 52 13:22:45 -255.625337 36.9473 BFGS: 53 13:22:45 -256.943132 31.7630 BFGS: 54 13:22:45 -258.227668 26.8643 BFGS: 55 13:22:45 -259.484332 22.2158 BFGS: 56 13:22:45 -260.712538 17.8053 BFGS: 57 13:22:46 -261.906523 13.6400 BFGS: 58 13:22:46 -263.056732 9.7462 BFGS: 59 13:22:46 -264.151454 7.9796 BFGS: 60 13:22:46 -265.180062 6.3550 BFGS: 61 13:22:46 -266.137372 5.4771 BFGS: 62 13:22:46 -267.025257 6.7710 BFGS: 63 13:22:46 -267.854738 8.0304 BFGS: 64 13:22:47 -268.643167 9.0797 BFGS: 65 13:22:47 -269.407842 9.9055 BFGS: 66 13:22:47 -270.163139 11.1235 BFGS: 67 13:22:47 -270.920789 12.4743 BFGS: 68 13:22:47 -271.682578 13.6503 BFGS: 69 13:22:47 -272.443171 14.6555 BFGS: 70 13:22:47 -273.196456 15.5095 BFGS: 71 13:22:47 -273.931379 16.2283 BFGS: 72 13:22:47 -274.653651 16.8226 BFGS: 73 13:22:48 -275.355749 17.3018 BFGS: 74 13:22:48 -276.047858 18.4839 BFGS: 75 13:22:48 -276.720287 19.8223 BFGS: 76 13:22:48 -277.384327 20.8539 BFGS: 77 13:22:48 -278.027306 21.8678 BFGS: 78 13:22:48 -278.663721 22.4535 BFGS: 79 13:22:48 -279.272657 23.0724 BFGS: 80 13:22:48 -279.874807 23.1171 BFGS: 81 13:22:48 -280.440788 23.2541 BFGS: 82 13:22:49 -280.994240 22.6689 BFGS: 83 13:22:49 -281.505876 22.1850 BFGS: 84 13:22:49 -281.999817 20.9147 BFGS: 85 13:22:49 -282.455133 20.3207 BFGS: 86 13:22:49 -282.900019 19.9276 BFGS: 87 13:22:49 -283.333572 19.1991 BFGS: 88 13:22:49 -283.806149 18.4215 BFGS: 89 13:22:50 -284.359136 17.0481 BFGS: 90 13:22:50 -284.875692 16.0157 BFGS: 91 13:22:50 -285.386643 14.8966 BFGS: 92 13:22:50 -285.906052 15.2057 BFGS: 93 13:22:50 -286.433669 15.6923 BFGS: 94 13:22:50 -286.966926 16.1483 BFGS: 95 13:22:50 -287.514065 16.5851 BFGS: 96 13:22:50 -288.075481 17.0110 BFGS: 97 13:22:50 -288.649152 17.4277 BFGS: 98 13:22:51 -289.236386 17.8359 BFGS: 99 13:22:51 -289.835657 18.2494 BFGS: 100 13:22:51 -290.438904 19.4052 BFGS: 101 13:22:51 -291.052834 21.9998 BFGS: 102 13:22:51 -291.665955 24.6545 BFGS: 103 13:22:51 -292.285879 27.2966 BFGS: 104 13:22:52 -292.901074 29.8384 BFGS: 105 13:22:52 -293.512572 32.2944 BFGS: 106 13:22:52 -294.111432 34.5803 BFGS: 107 13:22:52 -294.699422 36.6894 BFGS: 108 13:22:52 -295.268898 38.5489 BFGS: 109 13:22:52 -295.822526 40.1643 BFGS: 110 13:22:53 -296.354703 41.4592 BFGS: 111 13:22:53 -296.872066 42.5119 BFGS: 112 13:22:53 -297.369223 43.2377 BFGS: 113 13:22:53 -297.858335 43.7024 BFGS: 114 13:22:54 -298.331576 43.8777 BFGS: 115 13:22:54 -298.812036 43.8069 BFGS: 116 13:22:54 -299.276340 43.5710 BFGS: 117 13:22:54 -299.761976 43.1040 BFGS: 118 13:22:54 -300.230377 42.6120 BFGS: 119 13:22:54 -300.724696 41.8894 BFGS: 120 13:22:55 -301.210324 41.2080 BFGS: 121 13:22:55 -301.715491 40.3703 BFGS: 122 13:22:55 -302.218352 39.5998 BFGS: 123 13:22:55 -302.733522 38.7420 BFGS: 124 13:22:55 -303.247939 37.9537 BFGS: 125 13:22:55 -303.769451 37.1248 BFGS: 126 13:22:56 -304.290111 36.3617 BFGS: 127 13:22:56 -304.814934 35.5849 BFGS: 128 13:22:56 -305.339058 34.8674 BFGS: 129 13:22:56 -305.866460 34.1489 BFGS: 130 13:22:56 -306.391135 33.5152 BFGS: 131 13:22:56 -306.921048 32.8416 BFGS: 132 13:22:57 -307.450822 32.2305 BFGS: 133 13:22:57 -307.985070 31.6024 BFGS: 134 13:22:57 -308.519936 31.0262 BFGS: 135 13:22:57 -309.059049 30.4431 BFGS: 136 13:22:57 -309.596996 29.9058 BFGS: 137 13:22:58 -310.139852 29.3353 BFGS: 138 13:22:58 -310.683711 28.8062 BFGS: 139 13:22:58 -311.230366 28.2723 BFGS: 140 13:22:58 -311.772640 27.8092 BFGS: 141 13:22:58 -312.323483 27.2313 BFGS: 142 13:22:58 -312.867354 26.7758 BFGS: 143 13:22:59 -313.419901 26.1748 BFGS: 144 13:22:59 -313.964566 26.0840 BFGS: 145 13:22:59 -314.515929 25.9698 BFGS: 146 13:22:59 -315.058626 25.8573 BFGS: 147 13:22:59 -315.598872 25.7149 BFGS: 148 13:22:59 -316.134989 25.5348 BFGS: 149 13:22:59 -316.666404 25.3298 BFGS: 150 13:23:00 -317.192663 25.0932 BFGS: 151 13:23:00 -317.711646 24.8376 BFGS: 152 13:23:00 -318.220833 24.5696 BFGS: 153 13:23:00 -318.722737 24.2658 BFGS: 154 13:23:00 -319.215468 23.9444 BFGS: 155 13:23:00 -319.701719 23.5979 BFGS: 156 13:23:01 -320.178251 23.2234 BFGS: 157 13:23:01 -320.646498 22.8242 BFGS: 158 13:23:01 -321.101591 22.4306 BFGS: 159 13:23:01 -321.547788 22.0064 BFGS: 160 13:23:01 -321.980202 21.5893 BFGS: 161 13:23:02 -322.402587 21.1513 BFGS: 162 13:23:02 -322.811485 20.7169 BFGS: 163 13:23:02 -323.210665 20.2595 BFGS: 164 13:23:02 -323.595912 19.8166 BFGS: 165 13:23:03 -323.972128 19.3535 BFGS: 166 13:23:03 -324.331915 18.9333 BFGS: 167 13:23:03 -324.687015 18.4569 BFGS: 168 13:23:03 -325.025211 18.0408 BFGS: 169 13:23:03 -325.359526 17.5653 BFGS: 170 13:23:03 -325.679679 17.1483 BFGS: 171 13:23:03 -325.995697 16.6865 BFGS: 172 13:23:04 -326.299980 16.2719 BFGS: 173 13:23:04 -326.599786 15.8280 BFGS: 174 13:23:04 -326.891450 15.4091 BFGS: 175 13:23:04 -327.177309 14.9840 BFGS: 176 13:23:04 -327.456556 14.5825 BFGS: 177 13:23:04 -327.731122 14.1767 BFGS: 178 13:23:04 -328.000460 13.7879 BFGS: 179 13:23:05 -328.265994 13.3988 BFGS: 180 13:23:05 -328.527464 13.0235 BFGS: 181 13:23:05 -328.785690 12.6540 BFGS: 182 13:23:05 -329.041709 12.2881 BFGS: 183 13:23:06 -329.294261 11.9422 BFGS: 184 13:23:06 -329.545553 11.5893 BFGS: 185 13:23:06 -329.795145 11.2485 BFGS: 186 13:23:06 -330.044399 10.9064 BFGS: 187 13:23:06 -330.292767 10.5876 BFGS: 188 13:23:07 -330.545087 10.2458 BFGS: 189 13:23:07 -330.797703 9.9134 BFGS: 190 13:23:07 -331.044422 9.6601 BFGS: 191 13:23:07 -331.287639 9.4516 BFGS: 192 13:23:07 -331.533787 9.2103 BFGS: 193 13:23:08 -331.789580 8.8896 BFGS: 194 13:23:08 -332.047375 8.6460 BFGS: 195 13:23:08 -332.309830 8.3573 BFGS: 196 13:23:08 -332.575938 8.1741 BFGS: 197 13:23:09 -332.850088 8.3292 BFGS: 198 13:23:09 -333.128770 8.5833 BFGS: 199 13:23:09 -333.425628 8.5283 BFGS: 200 13:23:09 -333.722333 8.6179 BFGS: 201 13:23:10 -334.029705 8.7947 BFGS: 202 13:23:10 -334.345627 8.9113 BFGS: 203 13:23:10 -334.670720 9.0304 BFGS: 204 13:23:10 -335.005305 9.1246 BFGS: 205 13:23:11 -335.349854 9.2072 BFGS: 206 13:23:11 -335.704458 9.2741 BFGS: 207 13:23:11 -336.069116 9.3270 BFGS: 208 13:23:11 -336.444876 9.3568 BFGS: 209 13:23:12 -336.830349 9.3824 BFGS: 210 13:23:12 -337.226187 9.3974 BFGS: 211 13:23:12 -337.632728 9.4027 BFGS: 212 13:23:13 -338.050032 9.3944 BFGS: 213 13:23:13 -338.477985 9.3763 BFGS: 214 13:23:13 -338.916624 9.3484 BFGS: 215 13:23:13 -339.365954 9.3115 BFGS: 216 13:23:13 -339.825969 9.2661 BFGS: 217 13:23:13 -340.296651 9.2127 BFGS: 218 13:23:14 -340.778186 9.1519 BFGS: 219 13:23:14 -341.274394 9.0768 BFGS: 220 13:23:14 -341.782847 8.9993 BFGS: 221 13:23:14 -342.304297 8.9069 BFGS: 222 13:23:15 -342.835290 8.8178 BFGS: 223 13:23:15 -343.376656 8.7201 BFGS: 224 13:23:15 -343.928240 8.6207 BFGS: 225 13:23:16 -344.490392 8.5165 BFGS: 226 13:23:16 -345.062249 8.4098 BFGS: 227 13:23:16 -345.644673 8.3086 BFGS: 228 13:23:17 -346.236704 8.1907 BFGS: 229 13:23:17 -346.838948 8.0743 BFGS: 230 13:23:17 -347.452030 7.9557 BFGS: 231 13:23:17 -348.076353 7.8316 BFGS: 232 13:23:18 -348.710880 7.9599 BFGS: 233 13:23:18 -349.355746 8.1146 BFGS: 234 13:23:18 -350.010988 8.2720 BFGS: 235 13:23:18 -350.677066 8.4363 BFGS: 236 13:23:18 -351.355441 8.5998 BFGS: 237 13:23:18 -352.044319 8.7660 BFGS: 238 13:23:19 -352.744116 8.9440 BFGS: 239 13:23:19 -353.454110 9.1157 BFGS: 240 13:23:19 -354.175481 9.3023 BFGS: 241 13:23:19 -354.907231 9.4798 BFGS: 242 13:23:20 -355.650366 9.6603 BFGS: 243 13:23:20 -356.405016 9.8440 BFGS: 244 13:23:20 -357.171763 10.0329 BFGS: 245 13:23:20 -357.952506 10.2262 BFGS: 246 13:23:20 -358.748626 10.4205 BFGS: 247 13:23:21 -359.556344 10.6178 BFGS: 248 13:23:21 -360.376051 10.8184 BFGS: 249 13:23:21 -361.208024 11.0223 BFGS: 250 13:23:21 -362.052547 11.2295 BFGS: 251 13:23:21 -362.909920 11.4403 BFGS: 252 13:23:22 -363.780430 11.6545 BFGS: 253 13:23:22 -364.664366 11.8723 BFGS: 254 13:23:22 -365.562018 12.0938 BFGS: 255 13:23:22 -366.473681 12.3191 BFGS: 256 13:23:23 -367.399653 12.5482 BFGS: 257 13:23:23 -368.340240 12.7812 BFGS: 258 13:23:23 -369.295753 13.0181 BFGS: 259 13:23:23 -370.266510 13.2592 BFGS: 260 13:23:24 -371.252838 13.5043 BFGS: 261 13:23:24 -372.255067 13.7537 BFGS: 262 13:23:24 -373.273663 14.0122 BFGS: 263 13:23:25 -374.308701 14.2706 BFGS: 264 13:23:25 -375.360567 14.5332 BFGS: 265 13:23:25 -376.429921 14.8003 BFGS: 266 13:23:26 -377.517024 15.0722 BFGS: 267 13:23:26 -378.622218 15.3488 BFGS: 268 13:23:26 -379.745862 15.6303 BFGS: 269 13:23:26 -380.888336 15.9166 BFGS: 270 13:23:26 -382.050035 16.2081 BFGS: 271 13:23:26 -383.231364 16.5046 BFGS: 272 13:23:26 -384.432742 16.8063 BFGS: 273 13:23:26 -385.654593 17.1134 BFGS: 274 13:23:26 -386.897355 17.4259 BFGS: 275 13:23:27 -388.161470 17.7439 BFGS: 276 13:23:27 -389.447493 18.0754 BFGS: 277 13:23:27 -390.755716 18.4046 BFGS: 278 13:23:27 -392.086789 18.7376 BFGS: 279 13:23:27 -393.444931 19.0796 BFGS: 280 13:23:27 -394.826882 19.4461 BFGS: 281 13:23:27 -396.239819 19.8016 BFGS: 282 13:23:27 -397.675385 20.1629 BFGS: 283 13:23:27 -399.134820 20.5302 BFGS: 284 13:23:28 -400.619154 20.9035 BFGS: 285 13:23:28 -402.129144 21.2833 BFGS: 286 13:23:28 -403.665537 21.6694 BFGS: 287 13:23:28 -405.229076 22.0622 BFGS: 288 13:23:29 -406.820408 22.4617 BFGS: 289 13:23:29 -408.439857 22.8681 BFGS: 290 13:23:29 -410.088795 23.2900 BFGS: 291 13:23:30 -411.766850 23.7101 BFGS: 292 13:23:30 -413.475433 24.1375 BFGS: 293 13:23:30 -415.214992 24.5720 BFGS: 294 13:23:31 -416.986252 25.0137 BFGS: 295 13:23:31 -418.790855 25.4874 BFGS: 296 13:23:31 -420.628889 25.9613 BFGS: 297 13:23:32 -422.500247 26.4649 BFGS: 298 13:23:32 -424.404113 26.9363 BFGS: 299 13:23:32 -426.344632 27.4156 BFGS: 300 13:23:33 -428.321355 27.9026 BFGS: 301 13:23:33 -430.334883 28.4044 BFGS: 302 13:23:33 -432.385420 28.9063 BFGS: 303 13:23:34 -434.474047 29.4285 BFGS: 304 13:23:34 -436.599460 29.9569 BFGS: 305 13:23:34 -438.766236 30.4886 BFGS: 306 13:23:35 -440.972675 31.0197 BFGS: 307 13:23:35 -443.219511 31.5579 BFGS: 308 13:23:36 -445.507433 32.1029 BFGS: 309 13:23:36 -447.837168 32.6546 BFGS: 310 13:23:36 -450.210015 33.2254 BFGS: 311 13:23:36 -452.626884 33.7903 BFGS: 312 13:23:36 -455.086754 34.3609 BFGS: 313 13:23:36 -457.592948 34.9632 BFGS: 314 13:23:37 -460.143714 35.5690 BFGS: 315 13:23:37 -462.745198 36.1574 BFGS: 316 13:23:37 -465.393042 36.7503 BFGS: 317 13:23:37 -468.090157 37.3777 BFGS: 318 13:23:37 -470.838288 37.9822 BFGS: 319 13:23:37 -473.638445 38.5897 BFGS: 320 13:23:37 -476.488643 39.2320 BFGS: 321 13:23:37 -479.388415 39.8539 BFGS: 322 13:23:37 -482.339016 40.4728 BFGS: 323 13:23:37 -485.342606 41.1169 BFGS: 324 13:23:37 -488.389262 41.7266 BFGS: 325 13:23:38 -491.494917 42.3564 BFGS: 326 13:23:38 -494.656495 42.9649 BFGS: 327 13:23:38 -497.878066 43.6009 BFGS: 328 13:23:38 -501.151029 44.2062 BFGS: 329 13:23:38 -504.499177 44.8097 BFGS: 330 13:23:38 -507.907555 45.4153 BFGS: 331 13:23:39 -511.376983 46.0155 BFGS: 332 13:23:39 -514.914285 46.6075 BFGS: 333 13:23:40 -518.522032 47.1934 BFGS: 334 13:23:40 -522.202310 47.7730 BFGS: 335 13:23:40 -525.948180 48.3448 BFGS: 336 13:23:40 -529.698555 48.9220 BFGS: 337 13:23:41 -533.444861 49.4771 BFGS: 338 13:23:41 -537.146308 49.9939 BFGS: 339 13:23:42 -540.822291 50.4966 BFGS: 340 13:23:42 -544.484548 51.0203 BFGS: 341 13:23:43 -548.147437 51.4981 BFGS: 342 13:23:43 -551.797822 51.9713 BFGS: 343 13:23:44 -555.453132 52.4261 BFGS: 344 13:23:44 -559.113099 52.8730 BFGS: 345 13:23:44 -562.785909 53.3220 BFGS: 346 13:23:45 -566.478076 53.7864 BFGS: 347 13:23:45 -570.210190 54.2241 BFGS: 348 13:23:46 -573.980511 54.6527 BFGS: 349 13:23:46 -577.783839 55.0809 BFGS: 350 13:23:47 -581.635088 55.5094 BFGS: 351 13:23:47 -585.538008 55.9628 BFGS: 352 13:23:48 -589.505400 56.3862 BFGS: 353 13:23:48 -593.535713 56.8469 BFGS: 354 13:23:49 -597.658088 57.2749 BFGS: 355 13:23:49 -601.858110 57.7072 BFGS: 356 13:23:49 -606.146259 58.1449 BFGS: 357 13:23:50 -610.533570 58.5886 BFGS: 358 13:23:50 -615.040023 59.0202 BFGS: 359 13:23:50 -619.659416 59.4363 BFGS: 360 13:23:51 -624.388295 59.8400 BFGS: 361 13:23:51 -629.256988 60.2251 BFGS: 362 13:23:51 -634.277968 60.5921 BFGS: 363 13:23:52 -639.367848 60.9381 BFGS: 364 13:23:52 -644.479606 61.2564 BFGS: 365 13:23:53 -649.596025 61.5301 BFGS: 366 13:23:53 -654.722218 61.7060 BFGS: 367 13:23:54 -659.860411 61.8254 BFGS: 368 13:23:54 -665.009110 61.9032 BFGS: 369 13:23:55 -670.152126 61.8816 BFGS: 370 13:23:55 -675.306391 61.7852 BFGS: 371 13:23:56 -680.470081 61.6064 BFGS: 372 13:23:56 -685.625163 61.3317 BFGS: 373 13:23:57 -690.787056 60.9584 BFGS: 374 13:23:57 -695.943768 60.5081 BFGS: 375 13:23:57 -701.102061 59.9371 BFGS: 376 13:23:58 -706.258843 59.2446 BFGS: 377 13:23:58 -711.426558 58.4684 BFGS: 378 13:23:59 -716.598551 57.5613 BFGS: 379 13:23:59 -721.802969 56.5456 BFGS: 380 13:23:59 -727.067445 55.4409 BFGS: 381 13:24:00 -732.399601 54.2385 BFGS: 382 13:24:00 -737.566159 53.0238 BFGS: 383 13:24:01 -742.458076 51.8848 BFGS: 384 13:24:01 -747.069888 50.8270 BFGS: 385 13:24:02 -751.432930 49.8527 BFGS: 386 13:24:02 -755.552989 48.9873 BFGS: 387 13:24:03 -759.472602 48.2580 BFGS: 388 13:24:03 -763.217886 47.6139 BFGS: 389 13:24:04 -766.841363 47.0553 BFGS: 390 13:24:04 -770.341911 46.6075 BFGS: 391 13:24:04 -773.771607 46.1937 BFGS: 392 13:24:05 -777.171573 45.8062 BFGS: 393 13:24:05 -780.546953 45.4427 BFGS: 394 13:24:06 -783.920323 45.1026 BFGS: 395 13:24:06 -787.307461 44.7078 BFGS: 396 13:24:07 -790.630198 44.2978 BFGS: 397 13:24:07 -793.918234 43.8712 BFGS: 398 13:24:08 -797.160731 43.4023 BFGS: 399 13:24:08 -800.373051 43.0390 BFGS: 400 13:24:09 -803.566309 42.6248 BFGS: 401 13:24:09 -806.748684 42.3719 BFGS: 402 13:24:10 -809.981803 42.1432 BFGS: 403 13:24:10 -813.279656 42.0815 BFGS: 404 13:24:11 -816.655184 42.0548 BFGS: 405 13:24:11 -820.112260 42.2133 BFGS: 406 13:24:11 -823.674160 42.4096 BFGS: 407 13:24:12 -827.317578 42.6884 BFGS: 408 13:24:12 -831.058898 43.0486 BFGS: 409 13:24:13 -834.871511 43.4655 BFGS: 410 13:24:13 -838.749201 43.9309 BFGS: 411 13:24:14 -842.690437 44.4314 BFGS: 412 13:24:14 -846.681574 44.9183 BFGS: 413 13:24:14 -850.719501 45.4592 BFGS: 414 13:24:15 -854.818677 45.9760 BFGS: 415 13:24:15 -858.964229 46.4852 BFGS: 416 13:24:16 -863.123916 46.9788 BFGS: 417 13:24:17 -867.323384 47.5033 BFGS: 418 13:24:17 -871.525145 48.0202 BFGS: 419 13:24:17 -875.750978 48.5497 BFGS: 420 13:24:18 -879.918292 49.0724 BFGS: 421 13:24:18 -884.092971 49.5958 BFGS: 422 13:24:19 -888.115236 50.0535 BFGS: 423 13:24:19 -892.126778 50.6462 BFGS: 424 13:24:20 -895.606596 50.7139 BFGS: 425 13:24:20 -899.348066 51.1507 BFGS: 426 13:24:21 -903.033823 51.6616 BFGS: 427 13:24:21 -906.583533 52.1730 BFGS: 428 13:24:22 -910.032501 52.6698 BFGS: 429 13:24:22 -913.418124 53.0631 BFGS: 430 13:24:23 -916.784312 53.4132 BFGS: 431 13:24:23 -920.246452 53.6970 BFGS: 432 13:24:23 -923.811047 53.9318 BFGS: 433 13:24:24 -927.558770 54.0818 BFGS: 434 13:24:24 -931.516561 54.1229 BFGS: 435 13:24:24 -935.728900 54.1291 BFGS: 436 13:24:25 -940.189514 53.9028 BFGS: 437 13:24:25 -945.055161 53.5933 BFGS: 438 13:24:26 -949.844397 53.0416 BFGS: 439 13:24:26 -954.517895 52.3844 BFGS: 440 13:24:27 -959.079719 51.5680 BFGS: 441 13:24:27 -963.549860 50.6094 BFGS: 442 13:24:27 -967.970279 49.5611 BFGS: 443 13:24:28 -972.319707 48.3885 BFGS: 444 13:24:28 -976.663921 47.2000 BFGS: 445 13:24:29 -980.967218 45.9532 BFGS: 446 13:24:29 -985.299678 44.6963 BFGS: 447 13:24:30 -989.622350 43.4477 BFGS: 448 13:24:30 -994.003504 42.2957 BFGS: 449 13:24:31 -998.360676 41.1596 BFGS: 450 13:24:31 -1002.798287 40.2052 BFGS: 451 13:24:32 -1007.183813 39.3082 BFGS: 452 13:24:33 -1011.622100 38.5304 BFGS: 453 13:24:33 -1016.022360 38.1930 BFGS: 454 13:24:34 -1020.416619 40.0299 BFGS: 455 13:24:34 -1024.820623 42.0671 BFGS: 456 13:24:34 -1029.205502 44.1195 BFGS: 457 13:24:35 -1033.545201 46.1735 BFGS: 458 13:24:35 -1037.822198 48.1920 BFGS: 459 13:24:36 -1042.028009 50.1856 BFGS: 460 13:24:36 -1046.190797 52.0257 BFGS: 461 13:24:37 -1050.297207 53.8424 BFGS: 462 13:24:37 -1054.496541 55.2883 BFGS: 463 13:24:38 -1058.745796 56.7705 BFGS: 464 13:24:38 -1063.380696 57.1978 BFGS: 465 13:24:39 -1068.094840 58.2320 BFGS: 466 13:24:39 -1072.276117 56.8505 BFGS: 467 13:24:40 -1076.297965 56.7370 BFGS: 468 13:24:40 -1079.772692 55.0121 BFGS: 469 13:24:41 -1083.162974 53.7309 BFGS: 470 13:24:41 -1086.352359 52.0723 BFGS: 471 13:24:42 -1089.453619 50.3958 BFGS: 472 13:24:42 -1092.449722 48.7784 BFGS: 473 13:24:43 -1095.390173 47.0092 BFGS: 474 13:24:43 -1098.274847 45.4294 BFGS: 475 13:24:43 -1101.115620 43.6898 BFGS: 476 13:24:44 -1103.924538 42.0576 BFGS: 477 13:24:44 -1106.711682 40.3156 BFGS: 478 13:24:45 -1109.503138 39.5679 BFGS: 479 13:24:45 -1112.309634 39.9169 BFGS: 480 13:24:45 -1115.164147 40.1602 BFGS: 481 13:24:46 -1118.074661 40.2316 BFGS: 482 13:24:47 -1121.073637 40.0603 BFGS: 483 13:24:47 -1124.094743 39.5967 BFGS: 484 13:24:48 -1127.196583 38.4929 BFGS: 485 13:24:49 -1129.938258 37.0353 BFGS: 486 13:24:49 -1132.338005 34.4096 BFGS: 487 13:24:50 -1133.811213 32.3854 BFGS: 488 13:24:50 -1135.251452 29.7052 BFGS: 489 13:24:52 -1136.667190 31.3813 BFGS: 490 13:24:52 -1138.135259 35.7255 BFGS: 491 13:24:53 -1139.600892 40.7271 BFGS: 492 13:24:53 -1141.043105 45.7429 BFGS: 493 13:24:54 -1142.444957 50.9292 BFGS: 494 13:24:55 -1143.828796 55.5026 BFGS: 495 13:24:55 -1145.314444 59.5314 BFGS: 496 13:24:56 -1146.843590 59.9765 BFGS: 497 13:24:57 -1148.798010 57.0598 BFGS: 498 13:24:57 -1151.463637 47.2712 BFGS: 499 13:24:58 -1153.247680 40.2122 BFGS: 500 13:24:58 -1154.796927 31.8872 BFGS: 501 13:24:59 -1156.081599 32.1551 BFGS: 502 13:24:59 -1156.879709 31.4822 BFGS: 503 13:25:00 -1158.820939 29.8817 BFGS: 504 13:25:00 -1160.519100 23.4226 BFGS: 505 13:25:00 -1162.050516 19.6659 BFGS: 506 13:25:01 -1163.283241 22.6119 BFGS: 507 13:25:02 -1164.077498 26.5635 BFGS: 508 13:25:02 -1164.315857 27.5279 BFGS: 509 13:25:03 -1164.553124 27.9764 BFGS: 510 13:25:03 -1164.736339 27.4116 BFGS: 511 13:25:04 -1165.485616 23.3587 BFGS: 512 13:25:04 -1166.275231 22.0986 BFGS: 513 13:25:05 -1167.702003 19.6069 BFGS: 514 13:25:06 -1169.052859 17.5812 BFGS: 515 13:25:06 -1170.302412 17.9456 BFGS: 516 13:25:07 -1171.408404 18.2232 BFGS: 517 13:25:07 -1172.419130 18.4661 BFGS: 518 13:25:07 -1173.359563 18.7543 BFGS: 519 13:25:07 -1174.248807 19.0060 BFGS: 520 13:25:08 -1175.103737 19.3116 BFGS: 521 13:25:08 -1175.934475 19.6650 BFGS: 522 13:25:09 -1176.758242 20.0323 BFGS: 523 13:25:09 -1177.587383 20.4465 BFGS: 524 13:25:10 -1178.429583 20.9283 BFGS: 525 13:25:10 -1179.294451 21.4474 BFGS: 526 13:25:11 -1180.190879 21.9968 BFGS: 527 13:25:12 -1181.124577 22.5989 BFGS: 528 13:25:12 -1182.110607 23.2564 BFGS: 529 13:25:12 -1183.159337 23.9768 BFGS: 530 13:25:13 -1184.284768 24.7845 BFGS: 531 13:25:13 -1185.520638 25.6551 BFGS: 532 13:25:14 -1186.896222 26.6340 BFGS: 533 13:25:14 -1188.455006 27.7315 BFGS: 534 13:25:15 -1190.261474 28.9960 BFGS: 535 13:25:15 -1192.427464 30.4846 BFGS: 536 13:25:16 -1194.861520 32.0930 BFGS: 537 13:25:16 -1197.403475 33.6409 BFGS: 538 13:25:17 -1200.134219 35.1708 BFGS: 539 13:25:17 -1202.907389 36.4818 BFGS: 540 13:25:18 -1205.720507 37.6024 BFGS: 541 13:25:18 -1208.621660 38.4567 BFGS: 542 13:25:19 -1211.658578 39.0463 BFGS: 543 13:25:19 -1214.865906 39.2902 BFGS: 544 13:25:19 -1217.500621 39.2674 BFGS: 545 13:25:20 -1219.915414 39.1194 BFGS: 546 13:25:20 -1222.227148 38.9046 BFGS: 547 13:25:21 -1224.499430 38.6666 BFGS: 548 13:25:21 -1226.738135 38.4144 BFGS: 549 13:25:21 -1228.948550 38.1556 BFGS: 550 13:25:22 -1231.127464 37.9381 BFGS: 551 13:25:23 -1233.273685 37.6464 BFGS: 552 13:25:23 -1235.367833 37.3483 BFGS: 553 13:25:23 -1237.424826 37.0139 BFGS: 554 13:25:24 -1239.436201 36.6265 BFGS: 555 13:25:24 -1241.413223 36.1926 BFGS: 556 13:25:25 -1243.338619 35.6669 BFGS: 557 13:25:26 -1245.244205 35.0814 BFGS: 558 13:25:26 -1247.084266 34.3361 BFGS: 559 13:25:27 -1248.941710 33.4884 BFGS: 560 13:25:27 -1250.701409 32.4388 BFGS: 561 13:25:28 -1252.344772 31.3724 BFGS: 562 13:25:28 -1253.990995 29.9107 BFGS: 563 13:25:29 -1255.253478 28.7633 BFGS: 564 13:25:29 -1256.544671 27.2629 BFGS: 565 13:25:30 -1257.623794 25.9982 BFGS: 566 13:25:31 -1258.688528 24.6086 BFGS: 567 13:25:31 -1259.652964 23.3461 BFGS: 568 13:25:32 -1260.622876 22.0553 BFGS: 569 13:25:32 -1261.536036 20.9266 BFGS: 570 13:25:32 -1262.483283 20.9144 BFGS: 571 13:25:33 -1263.414371 21.2044 BFGS: 572 13:25:33 -1264.402722 21.4548 BFGS: 573 13:25:34 -1265.407249 21.3448 BFGS: 574 13:25:34 -1266.465520 21.1091 BFGS: 575 13:25:35 -1267.530354 20.7670 BFGS: 576 13:25:35 -1268.624865 21.0846 BFGS: 577 13:25:36 -1269.686515 21.5943 BFGS: 578 13:25:36 -1270.749127 22.0707 BFGS: 579 13:25:37 -1271.743638 22.1211 BFGS: 580 13:25:37 -1272.728756 22.3571 BFGS: 581 13:25:38 -1273.621114 22.1552 BFGS: 582 13:25:38 -1274.522716 22.5220 BFGS: 583 13:25:39 -1275.316627 22.3229 BFGS: 584 13:25:39 -1276.151939 23.0132 BFGS: 585 13:25:40 -1276.909440 23.1525 BFGS: 586 13:25:40 -1277.715484 24.0094 BFGS: 587 13:25:41 -1278.466657 24.5965 BFGS: 588 13:25:41 -1279.216457 25.5028 BFGS: 589 13:25:42 -1279.954606 26.3432 BFGS: 590 13:25:42 -1280.680933 27.2944 BFGS: 591 13:25:43 -1281.390914 28.1957 BFGS: 592 13:25:43 -1282.079380 29.0796 BFGS: 593 13:25:44 -1282.736205 29.8882 BFGS: 594 13:25:44 -1283.376020 30.6120 BFGS: 595 13:25:44 -1283.998243 31.2555 BFGS: 596 13:25:45 -1284.620853 31.7764 BFGS: 597 13:25:45 -1285.239295 32.2032 BFGS: 598 13:25:46 -1285.867384 32.5033 BFGS: 599 13:25:46 -1286.504820 32.7096 BFGS: 600 13:25:47 -1287.161628 32.7926 BFGS: 601 13:25:48 -1287.837274 32.7895 BFGS: 602 13:25:48 -1288.538536 32.6614 BFGS: 603 13:25:49 -1289.255667 32.4596 BFGS: 604 13:25:49 -1289.997294 32.1673 BFGS: 605 13:25:50 -1290.754280 31.7865 BFGS: 606 13:25:50 -1291.533722 31.3673 BFGS: 607 13:25:51 -1292.313554 30.8397 BFGS: 608 13:25:52 -1293.105489 30.3249 BFGS: 609 13:25:52 -1293.876464 29.6867 BFGS: 610 13:25:53 -1294.649928 29.1001 BFGS: 611 13:25:53 -1295.391160 28.3866 BFGS: 612 13:25:54 -1296.135812 27.6712 BFGS: 613 13:25:54 -1296.956478 26.8724 BFGS: 614 13:25:54 -1297.873525 26.0183 BFGS: 615 13:25:55 -1298.905903 25.0684 BFGS: 616 13:25:55 -1300.075340 24.0592 BFGS: 617 13:25:56 -1301.396639 22.9494 BFGS: 618 13:25:56 -1302.878768 21.7742 BFGS: 619 13:25:57 -1304.533687 20.5258 BFGS: 620 13:25:57 -1306.357786 19.2268 BFGS: 621 13:25:58 -1308.339618 17.8786 BFGS: 622 13:25:58 -1310.428439 17.5313 BFGS: 623 13:25:59 -1312.606544 17.0351 BFGS: 624 13:25:59 -1314.724720 16.0947 BFGS: 625 13:26:00 -1316.684208 14.5512 BFGS: 626 13:26:00 -1318.396363 13.4402 BFGS: 627 13:26:01 -1319.617634 12.6831 BFGS: 628 13:26:02 -1320.139580 12.9331 BFGS: 629 13:26:02 -1320.350552 12.1541 BFGS: 630 13:26:03 -1320.513774 12.2218 BFGS: 631 13:26:03 -1320.603218 9.7096 BFGS: 632 13:26:04 -1320.685419 9.3619 BFGS: 633 13:26:04 -1320.874402 8.7556 BFGS: 634 13:26:04 -1320.967875 7.4781 BFGS: 635 13:26:05 -1321.073790 6.2721 BFGS: 636 13:26:05 -1321.137887 6.1320 BFGS: 637 13:26:06 -1321.197244 6.4403 BFGS: 638 13:26:06 -1321.232708 6.7400 BFGS: 639 13:26:07 -1321.250433 6.7674 BFGS: 640 13:26:07 -1321.259357 6.6813 BFGS: 641 13:26:08 -1321.268465 6.5026 BFGS: 642 13:26:08 -1321.277533 6.2984 BFGS: 643 13:26:09 -1321.286776 6.1139 BFGS: 644 13:26:09 -1321.296641 6.2504 BFGS: 645 13:26:10 -1321.309995 6.5422 BFGS: 646 13:26:10 -1321.329083 6.8224 BFGS: 647 13:26:11 -1321.352159 7.0091 BFGS: 648 13:26:11 -1321.378970 7.0933 BFGS: 649 13:26:11 -1321.413741 7.0536 BFGS: 650 13:26:12 -1321.463990 6.7969 BFGS: 651 13:26:12 -1321.510676 6.3403 BFGS: 652 13:26:13 -1321.546110 5.7719 BFGS: 653 13:26:13 -1321.555988 5.5812 BFGS: 654 13:26:14 -1321.558894 5.5412 BFGS: 655 13:26:14 -1321.560182 5.5427 BFGS: 656 13:26:15 -1321.560724 5.5591 BFGS: 657 13:26:15 -1321.560940 5.5753 BFGS: 658 13:26:16 -1321.561021 5.5954 BFGS: 659 13:26:16 -1321.561031 5.5983 BFGS: 660 13:26:17 -1321.561646 5.6306 BFGS: 661 13:26:17 -1321.565418 5.7758 BFGS: 662 13:26:18 -1321.572079 5.9286 BFGS: 663 13:26:18 -1321.592734 6.2213 BFGS: 664 13:26:19 -1321.643298 6.6497 BFGS: 665 13:26:19 -1321.777116 7.3156 BFGS: 666 13:26:20 -1322.114138 8.2161 BFGS: 667 13:26:20 -1322.518970 9.4742 BFGS: 668 13:26:21 -1322.953037 10.5384 BFGS: 669 13:26:22 -1323.387636 10.9969 BFGS: 670 13:26:22 -1323.811533 11.1169 BFGS: 671 13:26:22 -1324.201488 11.0167 BFGS: 672 13:26:23 -1324.561758 10.8276 BFGS: 673 13:26:24 -1324.916101 10.6078 BFGS: 674 13:26:24 -1325.303785 10.4229 BFGS: 675 13:26:25 -1325.747940 10.2124 BFGS: 676 13:26:25 -1326.245632 9.9245 BFGS: 677 13:26:26 -1326.827463 9.5798 BFGS: 678 13:26:26 -1327.508180 9.9286 BFGS: 679 13:26:27 -1328.337795 10.3975 BFGS: 680 13:26:27 -1329.362703 11.1192 BFGS: 681 13:26:28 -1330.637277 11.9997 BFGS: 682 13:26:28 -1332.187162 12.9679 BFGS: 683 13:26:29 -1334.028701 14.0312 BFGS: 684 13:26:29 -1336.128042 15.0798 BFGS: 685 13:26:29 -1338.444639 16.1999 BFGS: 686 13:26:30 -1340.895108 17.0583 BFGS: 687 13:26:30 -1343.443193 18.0952 BFGS: 688 13:26:31 -1345.957656 18.2792 BFGS: 689 13:26:32 -1348.388487 18.0125 BFGS: 690 13:26:32 -1350.787529 17.3952 BFGS: 691 13:26:32 -1353.041229 18.6649 BFGS: 692 13:26:33 -1355.178368 21.0235 BFGS: 693 13:26:33 -1357.046129 23.3513 BFGS: 694 13:26:34 -1358.718083 26.0317 BFGS: 695 13:26:34 -1360.035971 28.1203 BFGS: 696 13:26:35 -1361.282912 30.7892 BFGS: 697 13:26:35 -1362.144756 31.8373 BFGS: 698 13:26:36 -1363.137100 34.0984 BFGS: 699 13:26:37 -1363.871180 34.7993 BFGS: 700 13:26:37 -1364.670278 35.8632 BFGS: 701 13:26:38 -1365.430196 36.5624 BFGS: 702 13:26:38 -1366.222434 37.2026 BFGS: 703 13:26:39 -1367.037147 37.7845 BFGS: 704 13:26:39 -1367.907441 38.1820 BFGS: 705 13:26:39 -1368.825596 38.7420 BFGS: 706 13:26:40 -1369.807347 38.8711 BFGS: 707 13:26:40 -1370.830763 39.5825 BFGS: 708 13:26:41 -1371.923088 39.5558 BFGS: 709 13:26:41 -1373.052456 40.0572 BFGS: 710 13:26:41 -1374.222307 39.9356 BFGS: 711 13:26:42 -1375.435833 39.3090 BFGS: 712 13:26:42 -1376.556430 37.6579 BFGS: 713 13:26:43 -1377.606840 34.7665 BFGS: 714 13:26:43 -1378.590747 31.7984 BFGS: 715 13:26:43 -1379.389537 28.9682 BFGS: 716 13:26:44 -1379.731748 25.4306 BFGS: 717 13:26:44 -1380.073758 26.3396 BFGS: 718 13:26:45 -1380.270230 26.4066 BFGS: 719 13:26:45 -1380.500034 27.0265 BFGS: 720 13:26:45 -1380.704016 27.3775 BFGS: 721 13:26:46 -1380.866516 27.1859 BFGS: 722 13:26:46 -1380.972494 26.6520 BFGS: 723 13:26:47 -1381.038034 25.9978 BFGS: 724 13:26:47 -1381.079767 25.5397 BFGS: 725 13:26:48 -1381.099410 25.3572 BFGS: 726 13:26:48 -1381.109179 25.3931 BFGS: 727 13:26:49 -1381.113264 25.4739 BFGS: 728 13:26:49 -1381.115783 25.7010 BFGS: 729 13:26:50 -1381.116093 25.7374 BFGS: 730 13:26:50 -1381.116310 25.8057 BFGS: 731 13:26:51 -1381.116383 25.8160 BFGS: 732 13:26:51 -1381.116450 25.8310 BFGS: 733 13:26:52 -1381.116478 25.8294 BFGS: 734 13:26:52 -1381.116556 25.8195 BFGS: 735 13:26:53 -1381.116636 25.8082 BFGS: 736 13:26:53 -1381.116835 25.7827 BFGS: 737 13:26:54 -1381.117271 25.7591 BFGS: 738 13:26:54 -1381.118187 25.7225 BFGS: 739 13:26:55 -1381.121682 25.6353 BFGS: 740 13:26:55 -1381.129598 25.5086 BFGS: 741 13:26:56 -1381.151425 25.2835 BFGS: 742 13:26:56 -1381.207095 24.9019 BFGS: 743 13:26:56 -1381.352382 24.2182 BFGS: 744 13:26:57 -1381.721782 22.9772 BFGS: 745 13:26:57 -1382.568929 20.9127 BFGS: 746 13:26:57 -1383.871243 18.5396 BFGS: 747 13:26:58 -1385.211156 16.5139 BFGS: 748 13:26:59 -1386.595055 14.5251 BFGS: 749 13:26:59 -1387.993443 12.4523 BFGS: 750 13:26:59 -1389.356402 10.1661 BFGS: 751 13:27:00 -1390.609287 7.5903 BFGS: 752 13:27:00 -1391.589696 5.3330 BFGS: 753 13:27:01 -1392.143545 4.1590 BFGS: 754 13:27:01 -1392.179458 4.2952 BFGS: 755 13:27:02 -1392.190786 4.4699 BFGS: 756 13:27:02 -1392.193262 4.5722 BFGS: 757 13:27:03 -1392.193940 4.4839 BFGS: 758 13:27:03 -1392.194227 4.3835 BFGS: 759 13:27:04 -1392.194349 4.3065 BFGS: 760 13:27:04 -1392.194396 4.2625 BFGS: 761 13:27:04 -1392.194414 4.2383 BFGS: 762 13:27:05 -1392.194420 4.2177 BFGS: 763 13:27:05 -1392.194420 4.2176 BFGS: 764 13:27:05 -1392.194420 4.2181 BFGS: 765 13:27:05 -1392.194420 4.2185 BFGS: 766 13:27:06 -1392.194421 4.2196 BFGS: 767 13:27:06 -1392.194422 4.2212 BFGS: 768 13:27:06 -1392.194424 4.2240 BFGS: 769 13:27:07 -1392.194430 4.2286 BFGS: 770 13:27:07 -1392.194447 4.2362 BFGS: 771 13:27:07 -1392.194489 4.2487 BFGS: 772 13:27:08 -1392.194600 4.2689 BFGS: 773 13:27:08 -1392.194889 4.3015 BFGS: 774 13:27:08 -1392.195644 4.3532 BFGS: 775 13:27:09 -1392.197612 4.4338 BFGS: 776 13:27:09 -1392.202713 4.5546 BFGS: 777 13:27:09 -1392.215754 4.7222 BFGS: 778 13:27:10 -1392.247905 4.9143 BFGS: 779 13:27:10 -1392.320291 5.0276 BFGS: 780 13:27:10 -1392.450838 4.8044 BFGS: 781 13:27:11 -1392.605568 4.1628 BFGS: 782 13:27:11 -1392.722854 4.8118 BFGS: 783 13:27:11 -1392.756668 4.8036 BFGS: 784 13:27:12 -1392.758761 4.6068 BFGS: 785 13:27:12 -1392.759215 4.5416 BFGS: 786 13:27:12 -1392.759522 4.5020 BFGS: 787 13:27:12 -1392.759626 4.5087 BFGS: 788 13:27:13 -1392.759698 4.5373 BFGS: 789 13:27:13 -1392.759703 4.5440 BFGS: 790 13:27:13 -1392.759724 4.5634 BFGS: 791 13:27:14 -1392.759757 4.5822 BFGS: 792 13:27:14 -1392.759863 4.6197 BFGS: 793 13:27:14 -1392.760121 4.6761 BFGS: 794 13:27:14 -1392.760816 4.7707 BFGS: 795 13:27:15 -1392.762617 4.9238 BFGS: 796 13:27:15 -1392.767358 5.1779 BFGS: 797 13:27:15 -1392.779957 5.6044 BFGS: 798 13:27:16 -1392.814298 6.4318 BFGS: 799 13:27:16 -1392.898207 7.7243 BFGS: 800 13:27:16 -1393.044233 9.1788 BFGS: 801 13:27:17 -1393.208298 10.3690 BFGS: 802 13:27:17 -1393.405855 11.2292 BFGS: 803 13:27:17 -1393.645407 11.5390 BFGS: 804 13:27:17 -1393.997415 10.9467 BFGS: 805 13:27:18 -1394.479981 9.5123 BFGS: 806 13:27:18 -1394.977964 7.8509 BFGS: 807 13:27:18 -1395.405159 6.3468 BFGS: 808 13:27:19 -1395.784367 4.6528 BFGS: 809 13:27:19 -1396.052861 3.1142 BFGS: 810 13:27:19 -1396.232167 1.0995 BFGS: 811 13:27:20 -1396.261357 0.2673 BFGS: 812 13:27:20 -1396.262026 0.2801 BFGS: 813 13:27:20 -1396.263456 0.1102 BFGS: 814 13:27:20 -1396.263574 0.0366 BFGS: 815 13:27:21 -1396.263630 0.0258 BFGS: 816 13:27:21 -1396.263644 0.0381 BFGS: 817 13:27:21 -1396.263655 0.0198 BFGS: 818 13:27:22 -1396.263665 0.0046 BFGS: 819 13:27:22 -1396.263666 0.0021 BFGS: 820 13:27:22 -1396.263666 0.0007 BFGS: 821 13:27:22 -1396.263666 0.0004 BFGS: 822 13:27:23 -1396.263666 0.0001 BFGS: 823 13:27:23 -1396.263666 0.0000 BFGS: 824 13:27:23 -1396.263666 0.0000 BFGS: 825 13:27:24 -1396.263666 0.0000 BFGS: 826 13:27:24 -1396.263666 0.0000 BFGS: 827 13:27:24 -1396.263666 0.0000 BFGS: 828 13:27:24 -1396.263666 0.0000 BFGS: 829 13:27:25 -1396.263666 0.0000 BFGS: 830 13:27:25 -1396.263666 0.0000 BFGS: 831 13:27:25 -1396.263666 0.0000 Minimization converged after 831 steps. Maximum force component: 7.153408928655672e-09 eV/Angstrom Maximum stress component: 5.859964604032202e-10 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', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O'] basis = [[0.38148931 0.25 0.53120804] [0.11851069 0.75 0.03120804] [0.61851069 0.75 0.46879196] [0.88148931 0.25 0.96879196] [0.58152498 0.25 0.93183993] [0.91847502 0.75 0.43183993] [0.41847502 0.75 0.06816007] [0.08152498 0.25 0.56816007] [0.56279237 0.25 0.67988528] [0.93720763 0.75 0.17988528] [0.43720763 0.75 0.32011472] [0.06279237 0.25 0.82011472] [0.70757807 0.25 0.1265313 ] [0.79242193 0.75 0.6265313 ] [0.29242193 0.75 0.8734687 ] [0.20757807 0.25 0.3734687 ] [0.52595928 0.25 0.25559996] [0.97404072 0.75 0.75559996] [0.47404072 0.75 0.74440004] [0.02595928 0.25 0.24440004] [0.2786572 0.25 0.85717277] [0.2213428 0.75 0.35717277] [0.7213428 0.75 0.14282723] [0.7786572 0.25 0.64282723] [0.27363285 0.25 0.16696055] [0.22636715 0.75 0.66696055] [0.72636715 0.75 0.83303945] [0.77363285 0.25 0.33303945]] cellpar = Cell([[4.880416582383899, 2.5772034347147124e-35, 0.0], [-6.751352612474983e-35, 2.003549085695502, 0.0], [0.0, 0.0, 4.270854105082324]]) forces = [[ 4.79911400e-10 2.53426995e-45 4.28347086e-09] [-4.79911400e-10 -2.53426995e-45 4.28347086e-09] [-4.79911400e-10 -2.53426995e-45 -4.28347086e-09] [ 4.79911400e-10 2.53426995e-45 -4.28347086e-09] [ 2.66890892e-10 2.02306758e-28 -7.15340893e-09] [-2.66890892e-10 -1.40937174e-45 -7.15340893e-09] [-2.66890892e-10 2.02306758e-28 7.15340893e-09] [ 2.66890892e-10 1.40937174e-45 7.15340893e-09] [-7.63907187e-10 -1.58052155e-30 1.75058381e-10] [ 7.63907187e-10 -1.58052155e-30 1.75058381e-10] [ 7.63907187e-10 1.58052155e-30 -1.75058381e-10] [-7.63907187e-10 -3.16104309e-30 -1.75058381e-10] [ 2.12076395e-09 5.05766895e-29 2.88715497e-09] [-2.12076395e-09 -1.11991262e-44 2.88715497e-09] [-2.12076395e-09 -5.05766895e-29 -2.88715497e-09] [ 2.12076395e-09 1.01153379e-28 -2.88715497e-09] [ 2.23089866e-10 5.05766895e-29 1.33481069e-09] [-2.23089866e-10 1.51730068e-28 1.33481069e-09] [-2.23089866e-10 -5.05766895e-29 -1.33481069e-09] [ 2.23089866e-10 1.51730068e-28 -1.33481069e-09] [-4.13371102e-09 -2.18289034e-44 -1.99863563e-09] [ 4.13371102e-09 2.18289034e-44 -1.99863563e-09] [ 4.13371102e-09 2.18289034e-44 1.99863563e-09] [-4.13371102e-09 -2.18289034e-44 1.99863563e-09] [ 3.86255484e-09 1.01153379e-28 -2.48315379e-09] [-3.86255484e-09 4.04613516e-28 -2.48315379e-09] [-3.86255484e-09 -1.01153379e-28 2.48315379e-09] [ 3.86255484e-09 2.02306758e-28 2.48315379e-09]] stress = [-5.42407809e-10 -5.85996460e-10 -2.43150530e-10 0.00000000e+00 0.00000000e+00 3.22703402e-31] energy per atom = -49.86655949284847 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0