element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A2B4CD2_mC36_12_2i_2j_g_j Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'z2', 'x3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.2251', '1.2903187', '0.96869339', '149.7438', '0.78832514', '0.36112829', '0.6423501', '0.10453409', '0.53958345', '0.56409415', '0.23170455', '0.1584382', '0.3044708', '0.34347509', '0.86405912', '0.46034291', '0.89260768', '0.68270919'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'H', 'H', 'N', 'O'] representative atom coordinates = [[0.28122181 0. 0.92009352] [0.43504936 0. 0.33051527] [0.09434405 0.73170455 0.0302499 ] [0.05958832 0.84347509 0.25511752] [0. 0.78832514 0. ] [0.72236628 0.39260768 0.76202337]] spacegroup = 12 cell = [[9.7547, 0, 0], [0, 10.613, 0], [-2.5419056847406, 0, 3.3850698264413]] ========================================= Step Time Energy fmax BFGS: 0 11:23:13 -66.252790 651.0460 BFGS: 1 11:23:14 -142.899114 137.8758 BFGS: 2 11:23:14 -164.175099 147.7576 BFGS: 3 11:23:14 -175.886983 157.8367 BFGS: 4 11:23:14 -192.678396 106.6682 BFGS: 5 11:23:14 -198.390422 71.5276 BFGS: 6 11:23:14 -202.770501 46.3760 BFGS: 7 11:23:14 -207.037988 28.3818 BFGS: 8 11:23:15 -209.220658 14.9479 BFGS: 9 11:23:15 -209.753636 8.6837 BFGS: 10 11:23:15 -210.268011 4.1746 BFGS: 11 11:23:15 -210.657037 2.0055 BFGS: 12 11:23:16 -210.972319 1.8511 BFGS: 13 11:23:16 -211.261507 3.4665 BFGS: 14 11:23:16 -211.549094 5.0029 BFGS: 15 11:23:16 -211.843771 6.3671 BFGS: 16 11:23:16 -212.147845 7.6531 BFGS: 17 11:23:16 -212.448484 8.9634 BFGS: 18 11:23:16 -212.741333 10.3242 BFGS: 19 11:23:16 -213.017511 11.7596 BFGS: 20 11:23:17 -213.272717 13.2237 BFGS: 21 11:23:17 -213.525165 14.5053 BFGS: 22 11:23:17 -213.767617 15.7081 BFGS: 23 11:23:17 -214.004654 16.8046 BFGS: 24 11:23:17 -214.241543 17.7888 BFGS: 25 11:23:17 -214.483967 18.6470 BFGS: 26 11:23:17 -214.741241 19.3667 BFGS: 27 11:23:17 -215.021348 19.9661 BFGS: 28 11:23:17 -215.337388 20.4467 BFGS: 29 11:23:17 -215.708546 20.8236 BFGS: 30 11:23:17 -216.166640 21.1128 BFGS: 31 11:23:17 -216.764699 21.3028 BFGS: 32 11:23:17 -217.606079 21.3968 BFGS: 33 11:23:17 -218.893999 21.3465 BFGS: 34 11:23:17 -221.030348 21.0983 BFGS: 35 11:23:17 -224.652799 20.6293 BFGS: 36 11:23:17 -229.497624 20.1169 BFGS: 37 11:23:17 -235.755261 19.5078 BFGS: 38 11:23:17 -243.163035 19.0268 BFGS: 39 11:23:17 -250.073928 19.2488 BFGS: 40 11:23:17 -254.129435 16.5002 BFGS: 41 11:23:17 -257.354008 15.7870 BFGS: 42 11:23:18 -260.173882 14.7316 BFGS: 43 11:23:18 -262.678516 14.4773 BFGS: 44 11:23:18 -264.643177 12.1215 BFGS: 45 11:23:18 -266.617897 10.3419 BFGS: 46 11:23:18 -268.463969 6.9416 BFGS: 47 11:23:18 -270.416777 5.1652 BFGS: 48 11:23:18 -272.384624 7.3905 BFGS: 49 11:23:18 -274.299601 10.5528 BFGS: 50 11:23:18 -276.129530 19.0164 BFGS: 51 11:23:18 -277.883517 28.2230 BFGS: 52 11:23:18 -279.603315 37.7818 BFGS: 53 11:23:18 -281.321846 48.2041 BFGS: 54 11:23:18 -283.028126 61.3376 BFGS: 55 11:23:18 -284.718120 75.9838 BFGS: 56 11:23:18 -286.509816 83.9089 BFGS: 57 11:23:18 -288.244084 89.0398 BFGS: 58 11:23:18 -290.003466 91.1025 BFGS: 59 11:23:18 -291.800338 91.4369 BFGS: 60 11:23:18 -293.643171 90.2655 BFGS: 61 11:23:18 -295.515967 88.3521 BFGS: 62 11:23:18 -297.412342 85.7742 BFGS: 63 11:23:19 -299.312881 83.0217 BFGS: 64 11:23:19 -301.221126 79.8766 BFGS: 65 11:23:19 -303.123467 76.8205 BFGS: 66 11:23:19 -305.030989 73.4100 BFGS: 67 11:23:19 -306.922961 70.2902 BFGS: 68 11:23:19 -308.824044 66.6492 BFGS: 69 11:23:19 -310.696245 63.6045 BFGS: 70 11:23:19 -312.594214 59.5724 BFGS: 71 11:23:19 -314.434589 56.7349 BFGS: 72 11:23:19 -316.318593 52.4176 BFGS: 73 11:23:19 -318.123870 49.4570 BFGS: 74 11:23:19 -319.955235 45.3409 BFGS: 75 11:23:19 -321.709379 42.1371 BFGS: 76 11:23:19 -323.448474 38.4155 BFGS: 77 11:23:19 -325.112620 35.3261 BFGS: 78 11:23:19 -326.732659 32.2346 BFGS: 79 11:23:19 -328.290101 29.6624 BFGS: 80 11:23:19 -329.805224 27.3763 BFGS: 81 11:23:19 -331.273661 25.5699 BFGS: 82 11:23:19 -332.707744 24.0845 BFGS: 83 11:23:19 -334.101468 22.9413 BFGS: 84 11:23:19 -335.450873 22.0141 BFGS: 85 11:23:19 -336.742993 21.2494 BFGS: 86 11:23:20 -337.966353 20.5623 BFGS: 87 11:23:20 -339.114035 19.9028 BFGS: 88 11:23:20 -340.163461 19.2737 BFGS: 89 11:23:20 -341.119442 18.6700 BFGS: 90 11:23:20 -342.008026 18.1233 BFGS: 91 11:23:20 -342.850774 17.6102 BFGS: 92 11:23:20 -343.663438 17.1669 BFGS: 93 11:23:20 -344.457441 16.7619 BFGS: 94 11:23:20 -345.241415 16.4082 BFGS: 95 11:23:20 -346.019852 16.0742 BFGS: 96 11:23:20 -346.796724 15.7841 BFGS: 97 11:23:20 -347.573641 15.5007 BFGS: 98 11:23:20 -348.352035 15.2386 BFGS: 99 11:23:20 -349.131962 14.9734 BFGS: 100 11:23:20 -349.939297 14.8616 BFGS: 101 11:23:20 -350.747260 14.7160 BFGS: 102 11:23:20 -351.570684 14.5750 BFGS: 103 11:23:20 -352.422325 14.4400 BFGS: 104 11:23:20 -353.317644 14.7505 BFGS: 105 11:23:20 -354.273535 15.3197 BFGS: 106 11:23:20 -355.306273 15.8293 BFGS: 107 11:23:20 -356.427852 16.3077 BFGS: 108 11:23:20 -357.637513 16.7199 BFGS: 109 11:23:21 -358.862728 16.9531 BFGS: 110 11:23:21 -360.086729 17.2231 BFGS: 111 11:23:21 -361.314449 17.5799 BFGS: 112 11:23:21 -362.515491 18.0223 BFGS: 113 11:23:21 -363.492958 18.4150 BFGS: 114 11:23:21 -364.285956 18.7060 BFGS: 115 11:23:21 -364.990213 18.9866 BFGS: 116 11:23:21 -365.657200 19.2303 BFGS: 117 11:23:21 -366.313541 19.4898 BFGS: 118 11:23:21 -366.967462 19.7205 BFGS: 119 11:23:21 -367.624387 19.9534 BFGS: 120 11:23:21 -368.285291 20.1685 BFGS: 121 11:23:21 -368.951351 20.3817 BFGS: 122 11:23:21 -369.622144 20.5829 BFGS: 123 11:23:21 -370.297613 20.7806 BFGS: 124 11:23:21 -370.976971 20.9736 BFGS: 125 11:23:21 -371.659581 21.1590 BFGS: 126 11:23:21 -372.344810 21.3311 BFGS: 127 11:23:21 -373.031433 21.4971 BFGS: 128 11:23:21 -373.718733 21.6632 BFGS: 129 11:23:21 -374.406189 21.8216 BFGS: 130 11:23:21 -375.094345 21.9787 BFGS: 131 11:23:21 -375.782478 22.0674 BFGS: 132 11:23:22 -376.472580 22.1097 BFGS: 133 11:23:22 -377.170511 22.1119 BFGS: 134 11:23:22 -377.879237 22.0465 BFGS: 135 11:23:22 -378.619233 21.8558 BFGS: 136 11:23:22 -379.434011 22.2639 BFGS: 137 11:23:22 -380.392501 22.8524 BFGS: 138 11:23:22 -381.404395 23.3471 BFGS: 139 11:23:22 -382.472194 23.7480 BFGS: 140 11:23:22 -383.588628 24.1406 BFGS: 141 11:23:22 -384.753937 24.5276 BFGS: 142 11:23:22 -385.957319 24.9702 BFGS: 143 11:23:22 -387.205226 25.4460 BFGS: 144 11:23:22 -388.485478 25.9926 BFGS: 145 11:23:22 -389.805397 26.5880 BFGS: 146 11:23:22 -391.157299 27.2693 BFGS: 147 11:23:22 -392.547597 28.0221 BFGS: 148 11:23:22 -393.970752 28.8497 BFGS: 149 11:23:22 -395.432903 29.7529 BFGS: 150 11:23:22 -396.921701 30.7555 BFGS: 151 11:23:22 -398.460000 31.8261 BFGS: 152 11:23:22 -400.022090 32.9447 BFGS: 153 11:23:23 -401.599629 34.0977 BFGS: 154 11:23:23 -403.166893 35.2236 BFGS: 155 11:23:23 -404.704949 36.2926 BFGS: 156 11:23:23 -406.203725 37.2720 BFGS: 157 11:23:23 -407.670644 38.1621 BFGS: 158 11:23:23 -409.104927 38.9649 BFGS: 159 11:23:23 -410.506268 39.6845 BFGS: 160 11:23:23 -411.883532 40.3694 BFGS: 161 11:23:23 -413.241895 41.0228 BFGS: 162 11:23:23 -414.590501 41.6718 BFGS: 163 11:23:23 -415.935896 42.3149 BFGS: 164 11:23:23 -417.285379 42.9463 BFGS: 165 11:23:23 -418.609655 43.5608 BFGS: 166 11:23:23 -419.906093 44.1525 BFGS: 167 11:23:23 -421.177542 44.7277 BFGS: 168 11:23:23 -422.422227 45.2867 BFGS: 169 11:23:23 -423.637820 45.8513 BFGS: 170 11:23:23 -424.941264 46.3296 BFGS: 171 11:23:23 -426.226140 46.8268 BFGS: 172 11:23:23 -427.479964 47.4567 BFGS: 173 11:23:23 -428.785860 47.8458 BFGS: 174 11:23:24 -430.078720 48.5472 BFGS: 175 11:23:24 -431.453759 48.6194 BFGS: 176 11:23:24 -432.816153 50.2556 BFGS: 177 11:23:24 -434.173038 51.6544 BFGS: 178 11:23:24 -435.596040 52.7730 BFGS: 179 11:23:24 -437.064461 53.6787 BFGS: 180 11:23:24 -438.574900 54.3663 BFGS: 181 11:23:24 -440.140733 54.9285 BFGS: 182 11:23:24 -441.760365 55.3860 BFGS: 183 11:23:24 -443.432705 55.7626 BFGS: 184 11:23:24 -445.156649 56.0693 BFGS: 185 11:23:24 -446.929031 56.3143 BFGS: 186 11:23:24 -448.746511 56.4973 BFGS: 187 11:23:24 -450.601115 56.6255 BFGS: 188 11:23:24 -452.485171 56.6913 BFGS: 189 11:23:24 -454.391355 56.6951 BFGS: 190 11:23:24 -456.294382 56.6031 BFGS: 191 11:23:24 -458.173071 56.4779 BFGS: 192 11:23:24 -459.952510 56.3187 BFGS: 193 11:23:24 -461.826365 56.0790 BFGS: 194 11:23:25 -463.634296 56.0711 BFGS: 195 11:23:25 -465.437807 55.9584 BFGS: 196 11:23:25 -467.227554 55.7569 BFGS: 197 11:23:25 -469.006277 55.4963 BFGS: 198 11:23:25 -470.781910 55.1699 BFGS: 199 11:23:25 -472.545203 54.7773 BFGS: 200 11:23:25 -474.302432 54.3299 BFGS: 201 11:23:25 -476.045191 53.8202 BFGS: 202 11:23:25 -477.779129 53.2741 BFGS: 203 11:23:25 -479.503810 52.6902 BFGS: 204 11:23:25 -481.222963 52.0537 BFGS: 205 11:23:25 -482.937434 51.3730 BFGS: 206 11:23:25 -484.646672 50.6479 BFGS: 207 11:23:25 -486.352322 49.8807 BFGS: 208 11:23:25 -488.054630 49.0673 BFGS: 209 11:23:25 -489.754024 48.2082 BFGS: 210 11:23:25 -491.450146 47.3014 BFGS: 211 11:23:25 -493.142800 46.3527 BFGS: 212 11:23:25 -494.831607 45.3634 BFGS: 213 11:23:26 -496.516657 44.3349 BFGS: 214 11:23:26 -498.199127 43.2623 BFGS: 215 11:23:26 -499.875542 42.1533 BFGS: 216 11:23:26 -501.548242 40.9776 BFGS: 217 11:23:26 -503.213165 39.7927 BFGS: 218 11:23:26 -504.870181 38.5633 BFGS: 219 11:23:26 -506.518762 37.2907 BFGS: 220 11:23:26 -508.157057 35.9698 BFGS: 221 11:23:26 -509.782997 34.6001 BFGS: 222 11:23:26 -511.393374 33.1796 BFGS: 223 11:23:26 -512.984227 31.7098 BFGS: 224 11:23:26 -514.550576 30.1942 BFGS: 225 11:23:26 -516.087056 28.6400 BFGS: 226 11:23:26 -517.585376 27.0894 BFGS: 227 11:23:26 -519.043437 25.4836 BFGS: 228 11:23:26 -520.453607 23.8985 BFGS: 229 11:23:26 -521.811325 22.3234 BFGS: 230 11:23:26 -523.113246 21.9385 BFGS: 231 11:23:27 -524.356018 21.7410 BFGS: 232 11:23:27 -525.538293 21.5050 BFGS: 233 11:23:27 -526.657913 21.2316 BFGS: 234 11:23:27 -527.716623 20.9327 BFGS: 235 11:23:27 -528.713931 20.5959 BFGS: 236 11:23:27 -529.651205 20.2433 BFGS: 237 11:23:27 -530.528429 19.8526 BFGS: 238 11:23:27 -531.348277 19.4434 BFGS: 239 11:23:27 -532.110470 18.9918 BFGS: 240 11:23:27 -532.818443 18.5264 BFGS: 241 11:23:27 -533.471385 18.0022 BFGS: 242 11:23:27 -534.074935 17.4913 BFGS: 243 11:23:27 -534.625608 16.8620 BFGS: 244 11:23:27 -535.135623 16.3673 BFGS: 245 11:23:27 -535.590690 15.5260 BFGS: 246 11:23:27 -536.018654 15.1546 BFGS: 247 11:23:27 -536.397259 15.0939 BFGS: 248 11:23:28 -536.752967 15.9940 BFGS: 249 11:23:28 -537.080372 16.8427 BFGS: 250 11:23:28 -537.392364 17.7081 BFGS: 251 11:23:28 -537.691107 18.5078 BFGS: 252 11:23:28 -537.983976 19.2651 BFGS: 253 11:23:28 -538.274528 19.9429 BFGS: 254 11:23:28 -538.565478 20.5439 BFGS: 255 11:23:28 -538.858360 21.0511 BFGS: 256 11:23:28 -539.156335 21.4816 BFGS: 257 11:23:28 -539.458530 21.8203 BFGS: 258 11:23:28 -539.766789 22.0955 BFGS: 259 11:23:28 -540.078217 22.2775 BFGS: 260 11:23:28 -540.395176 22.4106 BFGS: 261 11:23:28 -540.714693 22.4634 BFGS: 262 11:23:28 -541.039633 22.4860 BFGS: 263 11:23:28 -541.365792 22.4368 BFGS: 264 11:23:28 -541.697443 22.3839 BFGS: 265 11:23:29 -542.028847 22.2539 BFGS: 266 11:23:29 -542.365847 22.1351 BFGS: 267 11:23:29 -542.700991 21.9566 BFGS: 268 11:23:29 -543.042081 21.7935 BFGS: 269 11:23:29 -543.382741 21.5841 BFGS: 270 11:23:29 -543.728650 21.3872 BFGS: 271 11:23:29 -544.074855 21.1562 BFGS: 272 11:23:29 -544.425559 20.9441 BFGS: 273 11:23:29 -544.776563 20.7024 BFGS: 274 11:23:29 -545.130305 20.4638 BFGS: 275 11:23:29 -545.485500 20.2113 BFGS: 276 11:23:29 -545.842981 19.9685 BFGS: 277 11:23:29 -546.201811 19.7186 BFGS: 278 11:23:29 -546.562956 19.4731 BFGS: 279 11:23:29 -546.923939 19.2277 BFGS: 280 11:23:29 -547.286901 18.9869 BFGS: 281 11:23:30 -547.650304 18.7476 BFGS: 282 11:23:30 -548.015086 18.5147 BFGS: 283 11:23:30 -548.380131 18.2863 BFGS: 284 11:23:30 -548.746633 18.0681 BFGS: 285 11:23:30 -549.113112 17.8586 BFGS: 286 11:23:30 -549.481223 17.6637 BFGS: 287 11:23:30 -549.848395 17.4665 BFGS: 288 11:23:30 -550.216641 17.2910 BFGS: 289 11:23:30 -550.584643 17.1236 BFGS: 290 11:23:30 -550.953878 16.9777 BFGS: 291 11:23:30 -551.322573 16.8368 BFGS: 292 11:23:30 -551.692099 16.7167 BFGS: 293 11:23:30 -552.060470 16.6009 BFGS: 294 11:23:30 -552.432344 16.4996 BFGS: 295 11:23:30 -552.803263 16.4064 BFGS: 296 11:23:30 -553.177845 16.3246 BFGS: 297 11:23:30 -553.551753 16.2527 BFGS: 298 11:23:30 -553.929408 16.1900 BFGS: 299 11:23:30 -554.308191 16.1360 BFGS: 300 11:23:31 -554.691040 16.0909 BFGS: 301 11:23:31 -555.074181 16.0568 BFGS: 302 11:23:31 -555.461425 16.0287 BFGS: 303 11:23:31 -555.851345 16.0082 BFGS: 304 11:23:31 -556.245922 15.9958 BFGS: 305 11:23:31 -556.643733 15.9900 BFGS: 306 11:23:31 -557.046876 16.3206 BFGS: 307 11:23:31 -557.452902 17.5506 BFGS: 308 11:23:31 -557.864727 18.7847 BFGS: 309 11:23:31 -558.280248 20.0490 BFGS: 310 11:23:31 -558.702466 21.3019 BFGS: 311 11:23:31 -559.127900 22.5872 BFGS: 312 11:23:31 -559.559785 23.8433 BFGS: 313 11:23:31 -559.995388 25.1331 BFGS: 314 11:23:31 -560.438261 26.3809 BFGS: 315 11:23:31 -560.884670 27.6563 BFGS: 316 11:23:31 -561.338233 28.8824 BFGS: 317 11:23:31 -561.795631 30.1236 BFGS: 318 11:23:32 -562.259611 31.3128 BFGS: 319 11:23:32 -562.727616 32.5027 BFGS: 320 11:23:32 -563.201665 33.6386 BFGS: 321 11:23:32 -563.678455 34.7628 BFGS: 322 11:23:32 -564.159888 35.8333 BFGS: 323 11:23:32 -564.644037 36.8836 BFGS: 324 11:23:32 -565.128272 37.8708 BFGS: 325 11:23:32 -565.615305 38.8387 BFGS: 326 11:23:32 -566.106399 39.7359 BFGS: 327 11:23:32 -566.599733 40.6117 BFGS: 328 11:23:32 -567.095717 41.4141 BFGS: 329 11:23:32 -567.589804 42.1876 BFGS: 330 11:23:32 -568.085742 42.8936 BFGS: 331 11:23:32 -568.582184 43.5618 BFGS: 332 11:23:32 -569.078647 44.1572 BFGS: 333 11:23:32 -569.574627 44.7258 BFGS: 334 11:23:33 -570.069794 45.2170 BFGS: 335 11:23:33 -570.563973 45.6764 BFGS: 336 11:23:33 -571.056605 46.0696 BFGS: 337 11:23:33 -571.546346 46.4467 BFGS: 338 11:23:33 -572.032399 46.7463 BFGS: 339 11:23:33 -572.513338 47.0517 BFGS: 340 11:23:33 -572.992421 47.2732 BFGS: 341 11:23:33 -573.469944 47.4859 BFGS: 342 11:23:33 -573.944949 47.6241 BFGS: 343 11:23:33 -574.417388 47.7546 BFGS: 344 11:23:33 -574.887118 47.8202 BFGS: 345 11:23:33 -575.353091 47.8846 BFGS: 346 11:23:33 -575.816641 47.8794 BFGS: 347 11:23:33 -576.278413 47.8773 BFGS: 348 11:23:33 -576.737262 47.8144 BFGS: 349 11:23:33 -577.194526 47.7560 BFGS: 350 11:23:33 -577.649069 47.6461 BFGS: 351 11:23:34 -578.102308 47.5397 BFGS: 352 11:23:34 -578.553168 47.3907 BFGS: 353 11:23:34 -579.003056 47.2445 BFGS: 354 11:23:34 -579.451239 47.0630 BFGS: 355 11:23:34 -579.896094 46.8955 BFGS: 356 11:23:34 -580.341496 46.6957 BFGS: 357 11:23:34 -580.783547 46.5108 BFGS: 358 11:23:34 -581.225919 46.2957 BFGS: 359 11:23:34 -581.669044 46.0786 BFGS: 360 11:23:34 -582.111597 45.8399 BFGS: 361 11:23:34 -582.555559 45.5939 BFGS: 362 11:23:34 -582.995911 45.3591 BFGS: 363 11:23:34 -583.439575 45.1258 BFGS: 364 11:23:34 -583.877709 44.8943 BFGS: 365 11:23:34 -584.319086 44.6722 BFGS: 366 11:23:34 -584.761837 44.4160 BFGS: 367 11:23:34 -585.202536 44.1929 BFGS: 368 11:23:35 -585.644362 43.9495 BFGS: 369 11:23:35 -586.089372 43.7036 BFGS: 370 11:23:35 -586.533195 43.4592 BFGS: 371 11:23:35 -586.980869 43.2162 BFGS: 372 11:23:35 -587.429129 42.9579 BFGS: 373 11:23:35 -587.880733 42.7095 BFGS: 374 11:23:35 -588.332414 42.4485 BFGS: 375 11:23:35 -588.787044 42.2004 BFGS: 376 11:23:35 -589.241950 41.9441 BFGS: 377 11:23:35 -589.700358 41.6953 BFGS: 378 11:23:35 -590.158702 41.4391 BFGS: 379 11:23:35 -590.620814 41.1911 BFGS: 380 11:23:35 -591.082725 40.9368 BFGS: 381 11:23:35 -591.548558 40.6900 BFGS: 382 11:23:35 -592.014165 40.4382 BFGS: 383 11:23:35 -592.483765 40.1924 BFGS: 384 11:23:35 -592.953313 39.9431 BFGS: 385 11:23:36 -593.423718 39.7130 BFGS: 386 11:23:36 -593.895171 39.4718 BFGS: 387 11:23:36 -594.371376 39.2305 BFGS: 388 11:23:36 -594.847523 38.9864 BFGS: 389 11:23:36 -595.328095 38.7423 BFGS: 390 11:23:36 -595.808146 38.4987 BFGS: 391 11:23:36 -596.292251 38.2567 BFGS: 392 11:23:36 -596.776388 38.0130 BFGS: 393 11:23:36 -597.264808 37.7659 BFGS: 394 11:23:36 -597.751572 37.5284 BFGS: 395 11:23:36 -598.244761 37.2835 BFGS: 396 11:23:36 -598.728129 37.0711 BFGS: 397 11:23:36 -599.219710 36.8424 BFGS: 398 11:23:36 -599.712236 36.6133 BFGS: 399 11:23:36 -600.208781 36.3665 BFGS: 400 11:23:36 -600.705538 36.1173 BFGS: 401 11:23:36 -601.207580 35.8514 BFGS: 402 11:23:37 -601.708985 35.5896 BFGS: 403 11:23:37 -602.214760 35.3104 BFGS: 404 11:23:37 -602.719338 35.0410 BFGS: 405 11:23:37 -603.227426 34.7564 BFGS: 406 11:23:37 -603.731774 34.4926 BFGS: 407 11:23:37 -604.239725 34.2055 BFGS: 408 11:23:37 -604.749999 33.9160 BFGS: 409 11:23:37 -605.252313 33.6543 BFGS: 410 11:23:37 -605.761057 33.3678 BFGS: 411 11:23:37 -606.265363 33.0950 BFGS: 412 11:23:37 -606.774267 32.8108 BFGS: 413 11:23:37 -607.276984 32.5376 BFGS: 414 11:23:37 -607.779566 32.2544 BFGS: 415 11:23:37 -608.278514 31.9833 BFGS: 416 11:23:37 -608.784035 31.6752 BFGS: 417 11:23:37 -609.286282 31.3725 BFGS: 418 11:23:38 -609.787256 31.0747 BFGS: 419 11:23:38 -610.285395 30.7860 BFGS: 420 11:23:38 -610.787221 30.4637 BFGS: 421 11:23:38 -611.282997 30.1855 BFGS: 422 11:23:38 -611.777216 29.8767 BFGS: 423 11:23:38 -612.267115 29.5930 BFGS: 424 11:23:38 -612.757878 29.2748 BFGS: 425 11:23:38 -613.240736 29.0272 BFGS: 426 11:23:38 -613.719882 28.7350 BFGS: 427 11:23:38 -614.194317 28.4939 BFGS: 428 11:23:38 -614.671424 28.1865 BFGS: 429 11:23:38 -615.140442 27.9524 BFGS: 430 11:23:38 -615.610345 27.6586 BFGS: 431 11:23:38 -616.071062 27.4451 BFGS: 432 11:23:38 -616.531958 27.1753 BFGS: 433 11:23:39 -616.985122 26.9752 BFGS: 434 11:23:39 -617.432681 26.7543 BFGS: 435 11:23:39 -617.875244 26.5788 BFGS: 436 11:23:39 -618.316018 26.3740 BFGS: 437 11:23:39 -618.751176 26.2232 BFGS: 438 11:23:39 -619.178442 26.0699 BFGS: 439 11:23:39 -619.601130 25.9481 BFGS: 440 11:23:39 -620.014831 25.8527 BFGS: 441 11:23:39 -620.424702 25.7697 BFGS: 442 11:23:39 -620.833078 25.6850 BFGS: 443 11:23:39 -621.240169 25.5999 BFGS: 444 11:23:39 -621.642808 25.5312 BFGS: 445 11:23:39 -622.043148 25.4695 BFGS: 446 11:23:39 -622.438694 25.4384 BFGS: 447 11:23:39 -622.827305 25.4277 BFGS: 448 11:23:39 -623.214866 25.4177 BFGS: 449 11:23:40 -623.598869 25.4259 BFGS: 450 11:23:40 -623.978757 25.4603 BFGS: 451 11:23:40 -624.358500 25.4786 BFGS: 452 11:23:40 -624.735097 25.5120 BFGS: 453 11:23:40 -625.110155 25.5468 BFGS: 454 11:23:40 -625.482824 25.5965 BFGS: 455 11:23:40 -625.851066 25.6627 BFGS: 456 11:23:40 -626.218136 25.7344 BFGS: 457 11:23:40 -626.584037 25.8104 BFGS: 458 11:23:40 -626.948001 25.8975 BFGS: 459 11:23:40 -627.310614 25.9906 BFGS: 460 11:23:40 -627.671790 26.0942 BFGS: 461 11:23:40 -628.030734 26.2144 BFGS: 462 11:23:41 -628.388916 26.3378 BFGS: 463 11:23:41 -628.747328 26.4642 BFGS: 464 11:23:41 -629.105018 26.6023 BFGS: 465 11:23:41 -629.464343 26.7468 BFGS: 466 11:23:41 -629.824876 26.8929 BFGS: 467 11:23:41 -630.190492 27.0347 BFGS: 468 11:23:41 -630.556468 27.1826 BFGS: 469 11:23:41 -630.927212 27.3249 BFGS: 470 11:23:41 -631.299819 27.4601 BFGS: 471 11:23:41 -631.680415 27.5872 BFGS: 472 11:23:41 -632.061201 27.7372 BFGS: 473 11:23:41 -632.445199 27.8720 BFGS: 474 11:23:41 -632.831359 28.0221 BFGS: 475 11:23:41 -633.222133 28.1523 BFGS: 476 11:23:41 -633.618248 28.2965 BFGS: 477 11:23:42 -634.021417 28.4239 BFGS: 478 11:23:42 -634.430149 28.5493 BFGS: 479 11:23:42 -634.844193 28.6803 BFGS: 480 11:23:42 -635.264339 28.8001 BFGS: 481 11:23:42 -635.692278 28.9252 BFGS: 482 11:23:42 -636.124107 29.0455 BFGS: 483 11:23:42 -636.561457 29.1603 BFGS: 484 11:23:42 -637.002672 29.2791 BFGS: 485 11:23:42 -637.448779 29.3923 BFGS: 486 11:23:42 -637.899780 29.5078 BFGS: 487 11:23:42 -638.358065 29.6130 BFGS: 488 11:23:42 -638.825108 29.7231 BFGS: 489 11:23:42 -639.302772 29.8160 BFGS: 490 11:23:43 -639.783928 29.9343 BFGS: 491 11:23:43 -640.273425 30.0197 BFGS: 492 11:23:43 -640.768396 30.1401 BFGS: 493 11:23:43 -641.271305 30.2130 BFGS: 494 11:23:43 -641.778808 30.3287 BFGS: 495 11:23:43 -642.296479 30.3993 BFGS: 496 11:23:43 -642.818922 30.5134 BFGS: 497 11:23:44 -643.351914 30.5825 BFGS: 498 11:23:44 -643.892710 30.6890 BFGS: 499 11:23:44 -644.446811 30.7391 BFGS: 500 11:23:44 -645.005905 30.8492 BFGS: 501 11:23:45 -645.577347 30.8896 BFGS: 502 11:23:45 -646.154224 31.0133 BFGS: 503 11:23:45 -646.746651 31.0284 BFGS: 504 11:23:45 -647.341946 31.1705 BFGS: 505 11:23:45 -647.957681 31.1293 BFGS: 506 11:23:45 -648.566211 31.4109 BFGS: 507 11:23:45 -649.075970 33.0079 BFGS: 508 11:23:46 -649.770176 32.8443 BFGS: 509 11:23:46 -650.440167 32.9319 BFGS: 510 11:23:46 -651.134119 32.9544 BFGS: 511 11:23:46 -651.835364 33.0055 BFGS: 512 11:23:46 -652.551985 33.0495 BFGS: 513 11:23:46 -653.283975 33.0871 BFGS: 514 11:23:46 -654.029943 33.1269 BFGS: 515 11:23:46 -654.794921 33.1593 BFGS: 516 11:23:46 -655.574674 33.2039 BFGS: 517 11:23:46 -656.371048 33.2449 BFGS: 518 11:23:46 -657.184792 33.2817 BFGS: 519 11:23:46 -658.017762 33.3189 BFGS: 520 11:23:47 -658.870045 33.3560 BFGS: 521 11:23:47 -659.742830 33.3919 BFGS: 522 11:23:47 -660.635469 33.4228 BFGS: 523 11:23:47 -661.548645 33.4588 BFGS: 524 11:23:47 -662.483859 33.4962 BFGS: 525 11:23:47 -663.443417 33.5205 BFGS: 526 11:23:47 -664.425727 33.5541 BFGS: 527 11:23:47 -665.433125 33.5846 BFGS: 528 11:23:48 -666.466742 33.6108 BFGS: 529 11:23:48 -667.529338 33.6373 BFGS: 530 11:23:48 -668.622399 33.6668 BFGS: 531 11:23:48 -669.744959 33.6878 BFGS: 532 11:23:48 -670.898337 33.7079 BFGS: 533 11:23:48 -672.082663 33.7281 BFGS: 534 11:23:49 -673.300410 33.7463 BFGS: 535 11:23:49 -674.552023 33.7543 BFGS: 536 11:23:49 -675.838332 33.7569 BFGS: 537 11:23:49 -677.160816 33.7591 BFGS: 538 11:23:50 -678.521877 33.7574 BFGS: 539 11:23:50 -679.924064 33.7404 BFGS: 540 11:23:50 -681.366792 33.7364 BFGS: 541 11:23:50 -682.853335 33.7081 BFGS: 542 11:23:50 -684.384369 33.6946 BFGS: 543 11:23:51 -685.960442 33.6743 BFGS: 544 11:23:51 -687.583389 33.6439 BFGS: 545 11:23:51 -689.254234 33.6023 BFGS: 546 11:23:51 -690.975327 33.5614 BFGS: 547 11:23:51 -692.749798 33.5020 BFGS: 548 11:23:51 -694.577442 33.4328 BFGS: 549 11:23:52 -696.460504 33.3714 BFGS: 550 11:23:52 -698.401036 33.2869 BFGS: 551 11:23:52 -700.398571 33.1997 BFGS: 552 11:23:52 -702.455835 33.1034 BFGS: 553 11:23:53 -704.575200 32.9979 BFGS: 554 11:23:53 -706.758184 32.8765 BFGS: 555 11:23:53 -709.007816 32.7451 BFGS: 556 11:23:53 -711.331930 32.6072 BFGS: 557 11:23:53 -713.726561 32.4332 BFGS: 558 11:23:53 -716.191954 32.2593 BFGS: 559 11:23:53 -718.735214 32.0779 BFGS: 560 11:23:53 -721.355062 31.8863 BFGS: 561 11:23:53 -724.055478 31.6823 BFGS: 562 11:23:53 -726.837729 31.4553 BFGS: 563 11:23:53 -729.700493 31.2289 BFGS: 564 11:23:54 -732.648976 30.9931 BFGS: 565 11:23:54 -735.689212 30.7502 BFGS: 566 11:23:54 -738.818893 30.5170 BFGS: 567 11:23:54 -742.041063 31.2750 BFGS: 568 11:23:54 -745.361649 32.0490 BFGS: 569 11:23:54 -748.776511 32.8774 BFGS: 570 11:23:54 -752.285766 33.6831 BFGS: 571 11:23:54 -755.896744 34.5673 BFGS: 572 11:23:54 -759.603010 35.4511 BFGS: 573 11:23:54 -763.416484 36.3374 BFGS: 574 11:23:54 -767.337367 37.2728 BFGS: 575 11:23:55 -771.363453 38.2236 BFGS: 576 11:23:55 -775.485572 39.2033 BFGS: 577 11:23:55 -779.658430 40.1589 BFGS: 578 11:23:55 -783.875666 41.1322 BFGS: 579 11:23:55 -788.142640 42.1255 BFGS: 580 11:23:55 -792.469331 43.1033 BFGS: 581 11:23:55 -796.850656 44.1137 BFGS: 582 11:23:55 -801.284546 45.1080 BFGS: 583 11:23:55 -805.776666 46.1081 BFGS: 584 11:23:55 -810.334284 47.1892 BFGS: 585 11:23:55 -814.969498 48.2252 BFGS: 586 11:23:56 -819.675509 49.2514 BFGS: 587 11:23:56 -824.459574 50.3201 BFGS: 588 11:23:56 -829.334814 51.3828 BFGS: 589 11:23:56 -834.290551 52.4811 BFGS: 590 11:23:56 -839.344049 53.5247 BFGS: 591 11:23:56 -844.493581 54.6121 BFGS: 592 11:23:56 -849.751144 55.6984 BFGS: 593 11:23:56 -855.128972 56.7456 BFGS: 594 11:23:56 -860.622129 57.8229 BFGS: 595 11:23:57 -866.239350 58.8883 BFGS: 596 11:23:57 -872.000430 59.9458 BFGS: 597 11:23:57 -877.908425 60.9960 BFGS: 598 11:23:57 -883.979225 62.0452 BFGS: 599 11:23:57 -890.226632 63.0872 BFGS: 600 11:23:57 -896.659980 64.1191 BFGS: 601 11:23:57 -903.293015 65.1552 BFGS: 602 11:23:57 -910.140296 66.1589 BFGS: 603 11:23:57 -917.214395 67.1622 BFGS: 604 11:23:58 -924.534188 68.1433 BFGS: 605 11:23:58 -932.120887 69.0612 BFGS: 606 11:23:58 -939.976853 69.9286 BFGS: 607 11:23:58 -948.118496 70.7454 BFGS: 608 11:23:58 -956.569694 71.4900 BFGS: 609 11:23:58 -965.254018 72.1219 BFGS: 610 11:23:58 -974.082540 72.6235 BFGS: 611 11:23:58 -983.034887 72.9810 BFGS: 612 11:23:58 -992.091289 73.1955 BFGS: 613 11:23:59 -1001.234798 73.1907 BFGS: 614 11:23:59 -1010.474858 72.9302 BFGS: 615 11:23:59 -1019.849861 72.5206 BFGS: 616 11:23:59 -1029.279238 71.7725 BFGS: 617 11:23:59 -1038.595705 70.6506 BFGS: 618 11:23:59 -1047.556263 69.1206 BFGS: 619 11:23:59 -1056.048020 67.1688 BFGS: 620 11:23:59 -1064.105426 64.8885 BFGS: 621 11:24:00 -1071.847014 62.2772 BFGS: 622 11:24:00 -1079.183506 59.3992 BFGS: 623 11:24:00 -1085.785558 56.3822 BFGS: 624 11:24:00 -1091.765495 53.2138 BFGS: 625 11:24:00 -1097.213492 49.9722 BFGS: 626 11:24:01 -1102.213748 46.6135 BFGS: 627 11:24:01 -1106.822154 43.1719 BFGS: 628 11:24:01 -1111.076793 43.2336 BFGS: 629 11:24:01 -1114.999656 43.5991 BFGS: 630 11:24:01 -1118.628171 43.9156 BFGS: 631 11:24:02 -1121.975607 44.1518 BFGS: 632 11:24:02 -1125.078832 44.2936 BFGS: 633 11:24:02 -1127.969331 44.3329 BFGS: 634 11:24:02 -1130.660710 44.2774 BFGS: 635 11:24:02 -1133.177728 44.1184 BFGS: 636 11:24:02 -1135.537644 43.8548 BFGS: 637 11:24:02 -1137.757629 43.5004 BFGS: 638 11:24:03 -1139.850722 43.0739 BFGS: 639 11:24:03 -1141.820032 42.5539 BFGS: 640 11:24:03 -1143.690070 41.9951 BFGS: 641 11:24:03 -1145.456858 41.3595 BFGS: 642 11:24:04 -1147.134490 40.7417 BFGS: 643 11:24:04 -1148.712390 40.0100 BFGS: 644 11:24:04 -1150.239929 39.3609 BFGS: 645 11:24:04 -1151.636485 38.5335 BFGS: 646 11:24:05 -1153.051628 37.8930 BFGS: 647 11:24:05 -1154.289385 36.9487 BFGS: 648 11:24:05 -1155.561360 36.0850 BFGS: 649 11:24:05 -1156.738635 35.1284 BFGS: 650 11:24:05 -1157.821586 34.2359 BFGS: 651 11:24:06 -1158.818898 33.3750 BFGS: 652 11:24:06 -1159.750317 32.5773 BFGS: 653 11:24:06 -1160.639321 31.8472 BFGS: 654 11:24:06 -1161.506135 31.1547 BFGS: 655 11:24:06 -1162.368176 30.4587 BFGS: 656 11:24:06 -1163.240435 29.7707 BFGS: 657 11:24:06 -1164.134405 29.0490 BFGS: 658 11:24:07 -1165.121538 28.0077 BFGS: 659 11:24:07 -1166.295628 27.8644 BFGS: 660 11:24:07 -1167.773015 28.5743 BFGS: 661 11:24:07 -1169.659372 29.1668 BFGS: 662 11:24:07 -1172.016380 29.9776 BFGS: 663 11:24:08 -1174.577918 30.9680 BFGS: 664 11:24:08 -1177.058215 32.1089 BFGS: 665 11:24:08 -1179.437774 33.3073 BFGS: 666 11:24:08 -1181.586821 34.3227 BFGS: 667 11:24:08 -1183.211450 34.7531 BFGS: 668 11:24:08 -1185.944224 38.6517 BFGS: 669 11:24:09 -1187.555506 35.2777 BFGS: 670 11:24:09 -1188.913734 32.8781 BFGS: 671 11:24:09 -1190.249298 30.4227 BFGS: 672 11:24:09 -1191.422942 29.6667 BFGS: 673 11:24:09 -1192.609352 28.5772 BFGS: 674 11:24:09 -1193.750545 28.2056 BFGS: 675 11:24:10 -1194.923958 27.6167 BFGS: 676 11:24:10 -1196.100006 27.4056 BFGS: 677 11:24:10 -1197.314682 27.0439 BFGS: 678 11:24:10 -1198.553705 26.9404 BFGS: 679 11:24:10 -1199.835908 26.7001 BFGS: 680 11:24:11 -1201.154108 26.7616 BFGS: 681 11:24:11 -1202.526889 26.5500 BFGS: 682 11:24:11 -1203.972924 27.0931 BFGS: 683 11:24:11 -1205.533947 26.7010 BFGS: 684 11:24:11 -1206.717276 30.2973 BFGS: 685 11:24:11 -1207.886892 27.6601 BFGS: 686 11:24:12 -1208.607359 25.5091 BFGS: 687 11:24:12 -1209.315979 25.1495 BFGS: 688 11:24:12 -1209.997257 24.6694 BFGS: 689 11:24:12 -1210.671297 24.3331 BFGS: 690 11:24:12 -1211.336992 23.8566 BFGS: 691 11:24:13 -1212.003418 23.4040 BFGS: 692 11:24:13 -1212.673743 22.8811 BFGS: 693 11:24:13 -1213.355226 22.4348 BFGS: 694 11:24:13 -1214.053960 21.9668 BFGS: 695 11:24:13 -1214.778289 21.5290 BFGS: 696 11:24:13 -1215.537693 21.1718 BFGS: 697 11:24:14 -1216.344171 20.8647 BFGS: 698 11:24:14 -1217.209683 20.7087 BFGS: 699 11:24:14 -1218.152584 20.6602 BFGS: 700 11:24:14 -1219.191195 20.9279 BFGS: 701 11:24:14 -1220.342461 21.7979 BFGS: 702 11:24:14 -1221.605046 22.9614 BFGS: 703 11:24:15 -1223.045098 24.2197 BFGS: 704 11:24:15 -1224.611234 25.3540 BFGS: 705 11:24:15 -1226.224572 26.2832 BFGS: 706 11:24:15 -1227.859204 27.0341 BFGS: 707 11:24:15 -1229.589410 27.6651 BFGS: 708 11:24:16 -1231.462397 28.2021 BFGS: 709 11:24:16 -1233.493464 28.6487 BFGS: 710 11:24:16 -1235.690767 29.0282 BFGS: 711 11:24:16 -1238.025222 29.3448 BFGS: 712 11:24:16 -1240.435815 29.6034 BFGS: 713 11:24:16 -1242.821608 29.8094 BFGS: 714 11:24:17 -1245.068259 29.9650 BFGS: 715 11:24:17 -1247.001077 30.0651 BFGS: 716 11:24:17 -1248.769738 30.1462 BFGS: 717 11:24:17 -1250.528784 30.1585 BFGS: 718 11:24:17 -1252.427298 30.0846 BFGS: 719 11:24:17 -1254.594806 29.8910 BFGS: 720 11:24:18 -1257.193157 29.5241 BFGS: 721 11:24:18 -1260.070046 29.4731 BFGS: 722 11:24:18 -1262.455779 29.5148 BFGS: 723 11:24:18 -1264.480220 29.4512 BFGS: 724 11:24:18 -1266.238706 29.3938 BFGS: 725 11:24:18 -1267.795626 29.2368 BFGS: 726 11:24:19 -1269.198111 29.1255 BFGS: 727 11:24:19 -1270.477801 28.8432 BFGS: 728 11:24:19 -1271.662064 28.6875 BFGS: 729 11:24:19 -1272.766794 28.2604 BFGS: 730 11:24:19 -1273.808569 28.0560 BFGS: 731 11:24:20 -1274.797031 27.5772 BFGS: 732 11:24:20 -1275.747416 27.2546 BFGS: 733 11:24:20 -1276.670905 26.7890 BFGS: 734 11:24:20 -1277.583249 26.3940 BFGS: 735 11:24:20 -1278.501122 25.9366 BFGS: 736 11:24:20 -1279.442115 25.5199 BFGS: 737 11:24:21 -1280.429338 25.0394 BFGS: 738 11:24:21 -1281.478022 25.8989 BFGS: 739 11:24:21 -1282.605163 26.6206 BFGS: 740 11:24:21 -1283.797695 27.2338 BFGS: 741 11:24:21 -1285.068405 27.3910 BFGS: 742 11:24:21 -1286.369121 27.3649 BFGS: 743 11:24:22 -1287.701820 26.7344 BFGS: 744 11:24:22 -1288.997057 25.9528 BFGS: 745 11:24:22 -1290.281223 24.5046 BFGS: 746 11:24:22 -1291.462339 23.1468 BFGS: 747 11:24:22 -1292.606478 20.9433 BFGS: 748 11:24:22 -1293.596832 19.2624 BFGS: 749 11:24:22 -1294.554671 16.3485 BFGS: 750 11:24:23 -1295.327017 14.6408 BFGS: 751 11:24:23 -1296.092520 11.0584 BFGS: 752 11:24:23 -1296.676833 11.1099 BFGS: 753 11:24:23 -1297.265246 11.7606 BFGS: 754 11:24:23 -1297.748774 13.3951 BFGS: 755 11:24:23 -1298.259966 13.7636 BFGS: 756 11:24:23 -1298.768028 14.3550 BFGS: 757 11:24:24 -1299.292812 13.9153 BFGS: 758 11:24:24 -1299.787105 13.4021 BFGS: 759 11:24:24 -1300.283702 13.9998 BFGS: 760 11:24:24 -1300.779605 15.8088 BFGS: 761 11:24:24 -1301.276510 17.2577 BFGS: 762 11:24:24 -1301.772710 18.2865 BFGS: 763 11:24:25 -1302.264996 18.8317 BFGS: 764 11:24:25 -1302.751745 18.8191 BFGS: 765 11:24:25 -1303.233778 18.1590 BFGS: 766 11:24:25 -1303.703713 16.8346 BFGS: 767 11:24:25 -1304.161645 14.8296 BFGS: 768 11:24:26 -1304.594608 12.2091 BFGS: 769 11:24:26 -1304.988352 8.9940 BFGS: 770 11:24:26 -1305.328385 5.2708 BFGS: 771 11:24:26 -1305.580198 4.1664 BFGS: 772 11:24:26 -1305.745500 4.4271 BFGS: 773 11:24:27 -1305.889823 4.0253 BFGS: 774 11:24:27 -1306.011339 3.8494 BFGS: 775 11:24:27 -1306.065151 3.8814 BFGS: 776 11:24:27 -1306.104162 3.7627 BFGS: 777 11:24:27 -1306.149722 3.6118 BFGS: 778 11:24:28 -1306.199870 3.4344 BFGS: 779 11:24:28 -1306.239958 3.0309 BFGS: 780 11:24:28 -1306.272324 2.3186 BFGS: 781 11:24:28 -1306.300861 2.0592 BFGS: 782 11:24:28 -1306.331867 2.1179 BFGS: 783 11:24:29 -1306.366846 2.2193 BFGS: 784 11:24:29 -1306.417277 2.3374 BFGS: 785 11:24:29 -1306.489194 2.7957 BFGS: 786 11:24:29 -1306.590620 3.0669 BFGS: 787 11:24:29 -1306.684607 3.2101 BFGS: 788 11:24:30 -1306.744194 4.0900 BFGS: 789 11:24:30 -1306.778831 3.8499 BFGS: 790 11:24:30 -1306.805549 2.9146 BFGS: 791 11:24:30 -1306.823235 1.5291 BFGS: 792 11:24:30 -1306.831484 0.8028 BFGS: 793 11:24:31 -1306.834570 0.7176 BFGS: 794 11:24:31 -1306.836030 0.7815 BFGS: 795 11:24:31 -1306.837068 0.5820 BFGS: 796 11:24:31 -1306.837662 0.4590 BFGS: 797 11:24:31 -1306.838128 0.4397 BFGS: 798 11:24:31 -1306.838797 0.3852 BFGS: 799 11:24:32 -1306.839829 0.3204 BFGS: 800 11:24:32 -1306.841101 0.3529 BFGS: 801 11:24:32 -1306.842112 0.3096 BFGS: 802 11:24:32 -1306.842752 0.2462 BFGS: 803 11:24:32 -1306.843227 0.2770 BFGS: 804 11:24:32 -1306.843628 0.2527 BFGS: 805 11:24:33 -1306.843848 0.1635 BFGS: 806 11:24:33 -1306.843910 0.0900 BFGS: 807 11:24:33 -1306.843925 0.0799 BFGS: 808 11:24:33 -1306.843933 0.0810 BFGS: 809 11:24:33 -1306.843939 0.0905 BFGS: 810 11:24:34 -1306.843942 0.0996 BFGS: 811 11:24:34 -1306.843945 0.1082 BFGS: 812 11:24:34 -1306.843947 0.1152 BFGS: 813 11:24:34 -1306.843952 0.1251 BFGS: 814 11:24:34 -1306.843962 0.1352 BFGS: 815 11:24:34 -1306.843988 0.1498 BFGS: 816 11:24:34 -1306.844030 0.1466 BFGS: 817 11:24:35 -1306.844089 0.1063 BFGS: 818 11:24:35 -1306.844120 0.0535 BFGS: 819 11:24:35 -1306.844126 0.0391 BFGS: 820 11:24:35 -1306.844127 0.0413 BFGS: 821 11:24:35 -1306.844127 0.0418 BFGS: 822 11:24:36 -1306.844127 0.0433 BFGS: 823 11:24:36 -1306.844127 0.0436 BFGS: 824 11:24:36 -1306.844129 0.0483 BFGS: 825 11:24:36 -1306.844136 0.0504 BFGS: 826 11:24:36 -1306.844157 0.0531 BFGS: 827 11:24:37 -1306.844186 0.0462 BFGS: 828 11:24:37 -1306.844222 0.0311 BFGS: 829 11:24:37 -1306.844240 0.0130 BFGS: 830 11:24:37 -1306.844243 0.0026 BFGS: 831 11:24:37 -1306.844243 0.0003 BFGS: 832 11:24:38 -1306.844243 0.0000 BFGS: 833 11:24:38 -1306.844243 0.0000 BFGS: 834 11:24:38 -1306.844243 0.0000 BFGS: 835 11:24:38 -1306.844243 0.0000 BFGS: 836 11:24:38 -1306.844243 0.0000 BFGS: 837 11:24:39 -1306.844243 0.0000 BFGS: 838 11:24:39 -1306.844243 0.0000 BFGS: 839 11:24:39 -1306.844243 0.0000 Minimization converged after 839 steps. Maximum force component: 1.8906890149306646e-08 eV/Angstrom Maximum stress component: 1.0949330379016222e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[2.46108643e-01 1.13053838e-31 1.11532855e-01] [7.53891357e-01 0.00000000e+00 8.88467145e-01] [7.46108643e-01 5.00000000e-01 1.11532855e-01] [2.53891357e-01 5.00000000e-01 8.88467145e-01] [2.43706343e-01 0.00000000e+00 6.16179573e-01] [7.56293657e-01 2.05987925e-32 3.83820427e-01] [7.43706343e-01 5.00000000e-01 6.16179573e-01] [2.56293657e-01 5.00000000e-01 3.83820427e-01] [1.24343465e-01 7.65377077e-01 4.57534129e-01] [8.75656535e-01 7.65377077e-01 5.42465871e-01] [6.24343465e-01 2.65377077e-01 4.57534129e-01] [3.75656535e-01 2.65377077e-01 5.42465871e-01] [8.75656535e-01 2.34622923e-01 5.42465871e-01] [1.24343465e-01 2.34622923e-01 4.57534129e-01] [3.75656535e-01 7.34622923e-01 5.42465871e-01] [6.24343465e-01 7.34622923e-01 4.57534129e-01] [7.86811923e-01 8.07349496e-01 3.73404436e-01] [2.13188077e-01 8.07349496e-01 6.26595564e-01] [2.86811923e-01 3.07349496e-01 3.73404436e-01] [7.13188077e-01 3.07349496e-01 6.26595564e-01] [2.13188077e-01 1.92650504e-01 6.26595564e-01] [7.86811923e-01 1.92650504e-01 3.73404436e-01] [7.13188077e-01 6.92650504e-01 6.26595564e-01] [2.86811923e-01 6.92650504e-01 3.73404436e-01] [9.10513311e-17 8.14509297e-01 0.00000000e+00] [5.00000000e-01 3.14509297e-01 3.71429029e-16] [9.10513311e-17 1.85490703e-01 0.00000000e+00] [5.00000000e-01 6.85490703e-01 3.90000480e-16] [9.23097643e-01 3.32318264e-01 3.00439086e-01] [7.69023566e-02 3.32318264e-01 6.99560914e-01] [4.23097643e-01 8.32318264e-01 3.00439086e-01] [5.76902357e-01 8.32318264e-01 6.99560914e-01] [7.69023566e-02 6.67681736e-01 6.99560914e-01] [9.23097643e-01 6.67681736e-01 3.00439086e-01] [5.76902357e-01 1.67681736e-01 6.99560914e-01] [4.23097643e-01 1.67681736e-01 3.00439086e-01]] cellpar = Cell([[2.3653075747429395, -1.7301496766306875e-17, 0.7334239957127731], [2.9960703813687135e-18, 6.432609091498437, -1.366211363988804e-16], [-0.5794349289983949, -3.567517100133663e-17, 2.8093897153775584]]) forces = [[-1.89068901e-08 1.35918633e-25 -5.68437118e-09] [ 1.89068901e-08 -1.35918633e-25 5.68437118e-09] [-1.89068901e-08 1.35918633e-25 -5.68437118e-09] [ 1.89068901e-08 -1.35918633e-25 5.68437118e-09] [ 3.91979032e-09 -6.54779518e-26 3.97176150e-09] [-3.91979032e-09 6.54779518e-26 -3.97176150e-09] [ 3.91979032e-09 -6.54779518e-26 3.97176150e-09] [-3.91979032e-09 6.54779518e-26 -3.97176150e-09] [-5.92423957e-09 -3.23745547e-09 -3.28063641e-09] [ 5.92423957e-09 -3.23745547e-09 3.28063641e-09] [-5.92423957e-09 -3.23745547e-09 -3.28063641e-09] [ 5.92423957e-09 -3.23745547e-09 3.28063641e-09] [ 5.92423957e-09 3.23745547e-09 3.28063641e-09] [-5.92423957e-09 3.23745547e-09 -3.28063641e-09] [ 5.92423957e-09 3.23745547e-09 3.28063641e-09] [-5.92423957e-09 3.23745547e-09 -3.28063641e-09] [ 5.40181412e-10 9.29906084e-10 -2.85166489e-09] [-5.40181412e-10 9.29906084e-10 2.85166489e-09] [ 5.40181412e-10 9.29906084e-10 -2.85166489e-09] [-5.40181412e-10 9.29906084e-10 2.85166489e-09] [-5.40181412e-10 -9.29906084e-10 2.85166489e-09] [ 5.40181412e-10 -9.29906084e-10 -2.85166489e-09] [-5.40181412e-10 -9.29906084e-10 2.85166489e-09] [ 5.40181412e-10 -9.29906084e-10 -2.85166489e-09] [-7.25341551e-28 -1.55731944e-09 3.30756539e-26] [-7.25341551e-28 -1.55731944e-09 3.30756539e-26] [ 7.25341551e-28 1.55731944e-09 -3.30756539e-26] [ 7.25341551e-28 1.55731944e-09 -3.30756539e-26] [ 3.18485666e-09 -3.02660154e-09 1.37323927e-09] [-3.18485666e-09 -3.02660154e-09 -1.37323927e-09] [ 3.18485666e-09 -3.02660154e-09 1.37323927e-09] [-3.18485666e-09 -3.02660154e-09 -1.37323927e-09] [-3.18485666e-09 3.02660154e-09 -1.37323927e-09] [ 3.18485666e-09 3.02660154e-09 1.37323927e-09] [-3.18485666e-09 3.02660154e-09 -1.37323927e-09] [ 3.18485666e-09 3.02660154e-09 1.37323927e-09]] stress = [-3.45249001e-10 -1.09493304e-09 4.38612630e-10 -2.63446880e-28 -2.78884921e-10 -3.36995457e-27] energy per atom = -36.30122897018216 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0