element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A8B9CD9_mC216_15_8f_9f_f_9f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24', 'x25', 'y25', 'z25', 'x26', 'y26', 'z26', 'x27', 'y27', 'z27'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['30.0175', '0.20316149', '0.84182893', '150.7053', '0.20673759', '0.97108019', '0.29663445', '0.16143316', '0.87838938', '0.20508357', '0.1432697', '0.098202533', '0.16344151', '0.90098265', '0.63628883', '0.68975323', '0.92386957', '0.41902561', '0.73351576', '0.87564257', '0.32276551', '0.63715557', '0.35578171', '0.04667536', '0.59679899', '0.18833244', '0.19324177', '0.2587051', '0.37055539', '0.44093225', '0.53387167', '0.42581301', '0.3573859', '0.53490327', '0.45556241', '0.59870198', '0.59684246', '0.35596023', '0.57740761', '0.46184227', '0.064253085', '0.58183308', '0.018359653', '0.011225143', '0.5238452', '0.91028589', '0.89304977', '0.95728654', '0.67354762', '0.16991268', '0.55575647', '0.22329385', '0.27908012', '0.99179741', '0.43877614', '0.40199873', '0.49390203', '0.53239382', '0.20593232', '0.38264887', '0.29320326', '0.24956337', '0.87974174', '0.3801968', '0.14482734', '0.68119018', '0.17142382', '0.11189026', '0.17328134', '0.08962471', '0.91906344', '0.83206645', '0.72563768', '0.96818102', '0.34277691', '0.81750064', '0.3192095', '0.13159028', '0.5185021', '0.36083643', '0.63160761', '0.60559108', '0.033100716', '0.64561217', '0.95564902'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.20673759 0.97108019 0.29663445] [0.16143316 0.87838938 0.20508357] [0.1432697 0.09820253 0.16344151] [0.40098265 0.13628883 0.68975323] [0.42386957 0.91902561 0.73351576] [0.37564257 0.82276551 0.63715557] [0.35578171 0.04667536 0.59679899] [0.18833244 0.19324177 0.2587051 ] [0.37055539 0.44093225 0.53387167] [0.42581301 0.3573859 0.53490327] [0.45556241 0.59870198 0.59684246] [0.35596023 0.57740761 0.46184227] [0.56425309 0.08183308 0.01835965] [0.51122514 0.0238452 0.91028589] [0.39304977 0.45728654 0.67354762] [0.16991268 0.55575647 0.22329385] [0.27908012 0.99179741 0.43877614] [0.40199873 0.49390203 0.53239382] [0.20593232 0.38264887 0.29320326] [0.24956337 0.87974174 0.3801968 ] [0.14482734 0.68119018 0.17142382] [0.61189026 0.67328134 0.08962471] [0.41906344 0.33206645 0.72563768] [0.46818102 0.84277691 0.81750064] [0.3192095 0.13159028 0.5185021 ] [0.36083643 0.63160761 0.60559108] [0.53310072 0.14561217 0.95564902]] spacegroup = 15 cell = [[30.0175, 0, 0], [0, 6.0984, 0], [-22.037985523809, 0, 12.364460287953]] ========================================= Step Time Energy fmax BFGS: 0 10:36:21 -943.584089 180.5179 BFGS: 1 10:36:21 -1187.900878 45.3791 BFGS: 2 10:36:22 -1270.547248 55.1291 BFGS: 3 10:36:23 -1284.534439 55.7893 BFGS: 4 10:36:23 -1306.132316 46.3799 BFGS: 5 10:36:24 -1335.335098 27.9753 BFGS: 6 10:36:25 -1365.227529 20.1784 BFGS: 7 10:36:26 -1391.607103 17.2026 BFGS: 8 10:36:27 -1416.605580 17.4388 BFGS: 9 10:36:28 -1438.453773 16.9280 BFGS: 10 10:36:30 -1453.990700 13.0514 BFGS: 11 10:36:31 -1453.504665 14.0445 BFGS: 12 10:36:33 -1438.164662 71.3815 BFGS: 13 10:36:34 -1439.532362 33.1149 BFGS: 14 10:36:36 -1445.234821 24.0101 BFGS: 15 10:36:36 -1448.196553 16.5898 BFGS: 16 10:36:38 -1456.357734 18.8372 BFGS: 17 10:36:38 -1444.955416 44.5356 BFGS: 18 10:36:39 -1443.348492 48.8274 BFGS: 19 10:36:40 -1444.727316 20.9383 BFGS: 20 10:36:41 -1456.661680 19.1986 BFGS: 21 10:36:42 -1462.229228 18.4031 BFGS: 22 10:36:44 -1467.516713 15.9828 BFGS: 23 10:36:44 -1471.035976 18.3745 BFGS: 24 10:36:45 -1480.497644 12.9359 BFGS: 25 10:36:46 -1487.680968 8.9706 BFGS: 26 10:36:47 -1495.910905 10.1206 BFGS: 27 10:36:47 -1502.045612 15.3228 BFGS: 28 10:36:48 -1517.668950 12.1690 BFGS: 29 10:36:49 -1520.021255 28.5781 BFGS: 30 10:36:49 -1529.683725 19.8099 BFGS: 31 10:36:50 -1537.986935 12.0919 BFGS: 32 10:36:50 -1546.447125 19.0523 BFGS: 33 10:36:51 -1554.094451 33.8447 BFGS: 34 10:36:51 -1570.206196 12.2924 BFGS: 35 10:36:52 -1586.162670 11.5196 BFGS: 36 10:36:53 -1598.777986 10.1274 BFGS: 37 10:36:54 -1613.429161 16.0794 BFGS: 38 10:36:55 -1627.210570 20.5323 BFGS: 39 10:36:56 -1639.489852 21.3822 BFGS: 40 10:36:57 -1649.394471 22.8232 BFGS: 41 10:36:58 -1658.597601 20.5621 BFGS: 42 10:36:59 -1667.812915 21.1562 BFGS: 43 10:36:59 -1677.014583 22.5506 BFGS: 44 10:37:00 -1686.122714 22.6237 BFGS: 45 10:37:00 -1694.781135 23.6066 BFGS: 46 10:37:01 -1703.946814 25.4232 BFGS: 47 10:37:02 -1713.188056 25.0244 BFGS: 48 10:37:03 -1722.774016 25.1335 BFGS: 49 10:37:03 -1732.146567 25.2611 BFGS: 50 10:37:03 -1740.757274 25.2981 BFGS: 51 10:37:04 -1747.946538 29.6750 BFGS: 52 10:37:05 -1755.865468 33.6120 BFGS: 53 10:37:05 -1764.328260 32.5959 BFGS: 54 10:37:06 -1772.924227 32.0606 BFGS: 55 10:37:07 -1781.450981 29.8391 BFGS: 56 10:37:07 -1790.318459 27.2842 BFGS: 57 10:37:08 -1798.682141 24.5519 BFGS: 58 10:37:08 -1807.367309 21.5892 BFGS: 59 10:37:09 -1815.667252 21.8015 BFGS: 60 10:37:09 -1824.059514 23.9271 BFGS: 61 10:37:09 -1832.460191 24.4669 BFGS: 62 10:37:10 -1840.624933 26.7806 BFGS: 63 10:37:10 -1848.913591 26.6049 BFGS: 64 10:37:10 -1857.141748 28.5298 BFGS: 65 10:37:11 -1865.531222 30.4747 BFGS: 66 10:37:12 -1873.741657 30.4646 BFGS: 67 10:37:12 -1882.075849 31.9794 BFGS: 68 10:37:13 -1890.920193 30.1625 BFGS: 69 10:37:13 -1899.412309 29.0902 BFGS: 70 10:37:14 -1907.867839 27.2818 BFGS: 71 10:37:15 -1916.326187 25.2011 BFGS: 72 10:37:15 -1924.870097 23.0512 BFGS: 73 10:37:16 -1933.183911 24.9247 BFGS: 74 10:37:17 -1940.673976 27.2335 BFGS: 75 10:37:17 -1946.682041 27.9486 BFGS: 76 10:37:17 -1952.756866 27.1966 BFGS: 77 10:37:18 -1958.713387 26.0637 BFGS: 78 10:37:19 -1964.257439 24.6485 BFGS: 79 10:37:20 -1969.766040 23.3118 BFGS: 80 10:37:20 -1975.110997 21.2361 BFGS: 81 10:37:21 -1980.524227 18.9604 BFGS: 82 10:37:21 -1986.072662 15.6961 BFGS: 83 10:37:22 -1991.975442 13.1900 BFGS: 84 10:37:22 -1998.293347 15.3759 BFGS: 85 10:37:22 -2005.720602 20.9781 BFGS: 86 10:37:23 -2014.192483 27.1666 BFGS: 87 10:37:23 -2023.268405 34.3548 BFGS: 88 10:37:23 -2035.072287 34.0288 BFGS: 89 10:37:24 -2048.667109 36.4031 BFGS: 90 10:37:25 -2060.273798 50.0248 BFGS: 91 10:37:26 -2076.865731 37.4056 BFGS: 92 10:37:27 -2090.095075 30.3292 BFGS: 93 10:37:28 -2101.723642 25.7916 BFGS: 94 10:37:29 -2115.087014 21.5681 BFGS: 95 10:37:31 -2126.456623 25.6388 BFGS: 96 10:37:31 -2138.790231 19.9778 BFGS: 97 10:37:32 -2150.700431 22.5510 BFGS: 98 10:37:32 -2163.357278 26.2955 BFGS: 99 10:37:33 -2177.417394 30.1807 BFGS: 100 10:37:34 -2192.436950 34.4903 BFGS: 101 10:37:34 -2207.559450 38.7740 BFGS: 102 10:37:35 -2220.401899 41.2624 BFGS: 103 10:37:36 -2231.043017 43.4453 BFGS: 104 10:37:36 -2243.307455 43.8965 BFGS: 105 10:37:37 -2253.820329 45.5757 BFGS: 106 10:37:37 -2263.849639 44.9404 BFGS: 107 10:37:38 -2273.851208 43.4346 BFGS: 108 10:37:38 -2283.454461 42.4050 BFGS: 109 10:37:39 -2293.202128 40.6489 BFGS: 110 10:37:41 -2302.397528 39.4931 BFGS: 111 10:37:41 -2311.667850 37.1576 BFGS: 112 10:37:42 -2320.627179 35.3245 BFGS: 113 10:37:43 -2329.411162 31.5102 BFGS: 114 10:37:44 -2337.905049 28.7278 BFGS: 115 10:37:45 -2346.124560 24.1550 BFGS: 116 10:37:46 -2354.198976 23.8735 BFGS: 117 10:37:47 -2362.087699 23.7701 BFGS: 118 10:37:48 -2370.101407 23.3736 BFGS: 119 10:37:49 -2378.087241 22.3772 BFGS: 120 10:37:49 -2386.313024 21.1748 BFGS: 121 10:37:50 -2394.675544 21.3235 BFGS: 122 10:37:51 -2403.942796 23.3465 BFGS: 123 10:37:51 -2413.864005 23.5068 BFGS: 124 10:37:52 -2423.980294 25.5773 BFGS: 125 10:37:52 -2434.352097 26.3014 BFGS: 126 10:37:53 -2445.278661 27.5780 BFGS: 127 10:37:53 -2455.620857 30.4135 BFGS: 128 10:37:54 -2462.969876 32.9262 BFGS: 129 10:37:55 -2476.782696 28.6985 BFGS: 130 10:37:55 -2490.386067 28.1584 BFGS: 131 10:37:56 -2502.552343 30.6265 BFGS: 132 10:37:56 -2514.955122 31.7359 BFGS: 133 10:37:56 -2528.036467 31.6092 BFGS: 134 10:37:57 -2543.443520 30.8198 BFGS: 135 10:37:57 -2563.021649 28.4107 BFGS: 136 10:37:58 -2581.385798 26.8230 BFGS: 137 10:37:58 -2600.725427 24.0400 BFGS: 138 10:37:59 -2620.592904 22.3632 BFGS: 139 10:37:59 -2641.910179 22.9291 BFGS: 140 10:38:00 -2661.912508 24.0741 BFGS: 141 10:38:01 -2681.031985 25.1968 BFGS: 142 10:38:02 -2701.152437 25.3888 BFGS: 143 10:38:03 -2722.710456 24.4117 BFGS: 144 10:38:04 -2742.257322 22.8559 BFGS: 145 10:38:04 -2767.889085 22.4498 BFGS: 146 10:38:05 -2785.988491 22.8231 BFGS: 147 10:38:06 -2808.201095 26.7785 BFGS: 148 10:38:06 -2829.868039 31.3331 BFGS: 149 10:38:07 -2848.513859 34.0434 BFGS: 150 10:38:08 -2866.194302 36.1873 BFGS: 151 10:38:08 -2882.809801 38.5271 BFGS: 152 10:38:09 -2898.544125 38.1534 BFGS: 153 10:38:09 -2911.765462 37.2766 BFGS: 154 10:38:10 -2923.889072 35.5794 BFGS: 155 10:38:10 -2935.147236 32.5679 BFGS: 156 10:38:10 -2947.504010 30.0061 BFGS: 157 10:38:11 -2959.053590 27.9427 BFGS: 158 10:38:11 -2969.979859 26.6286 BFGS: 159 10:38:12 -2980.861122 25.8661 BFGS: 160 10:38:12 -2991.288310 25.0608 BFGS: 161 10:38:13 -3005.144188 25.0065 BFGS: 162 10:38:13 -3020.227501 21.2475 BFGS: 163 10:38:14 -3034.848643 24.3107 BFGS: 164 10:38:14 -3051.398730 21.1522 BFGS: 165 10:38:15 -3069.412712 23.1993 BFGS: 166 10:38:16 -3085.627324 20.9538 BFGS: 167 10:38:16 -3098.958990 28.4530 BFGS: 168 10:38:17 -3113.667373 32.7963 BFGS: 169 10:38:17 -3123.981992 32.5666 BFGS: 170 10:38:17 -3134.856454 35.9485 BFGS: 171 10:38:18 -3143.832840 32.0550 BFGS: 172 10:38:18 -3153.576902 34.2732 BFGS: 173 10:38:18 -3162.182692 30.3369 BFGS: 174 10:38:18 -3170.967949 29.3083 BFGS: 175 10:38:19 -3180.117729 24.8803 BFGS: 176 10:38:19 -3190.767146 24.2353 BFGS: 177 10:38:19 -3201.574686 17.7941 BFGS: 178 10:38:19 -3212.209857 20.5008 BFGS: 179 10:38:19 -3220.532318 25.0078 BFGS: 180 10:38:20 -3229.244332 28.8758 BFGS: 181 10:38:20 -3237.002576 29.1887 BFGS: 182 10:38:20 -3244.273549 29.3813 BFGS: 183 10:38:20 -3250.520376 26.7249 BFGS: 184 10:38:20 -3256.524060 23.3805 BFGS: 185 10:38:21 -3261.310578 22.2811 BFGS: 186 10:38:21 -3266.134189 18.6499 BFGS: 187 10:38:21 -3270.249137 18.2797 BFGS: 188 10:38:21 -3273.967348 17.3843 BFGS: 189 10:38:21 -3277.487569 17.3369 BFGS: 190 10:38:22 -3280.548003 16.4178 BFGS: 191 10:38:22 -3283.517453 16.1019 BFGS: 192 10:38:22 -3286.192162 15.3396 BFGS: 193 10:38:22 -3288.896289 14.7891 BFGS: 194 10:38:23 -3291.382728 14.2575 BFGS: 195 10:38:23 -3293.979747 13.5450 BFGS: 196 10:38:23 -3296.510147 12.9851 BFGS: 197 10:38:23 -3299.215930 12.4490 BFGS: 198 10:38:24 -3302.152135 14.3166 BFGS: 199 10:38:24 -3305.282170 16.3412 BFGS: 200 10:38:24 -3309.202234 19.7240 BFGS: 201 10:38:24 -3316.745627 25.4304 BFGS: 202 10:38:24 -3324.176374 16.7679 BFGS: 203 10:38:25 -3328.792271 12.9599 BFGS: 204 10:38:25 -3334.257655 15.5484 BFGS: 205 10:38:25 -3338.239629 14.8207 BFGS: 206 10:38:25 -3341.435332 14.4294 BFGS: 207 10:38:26 -3344.255310 13.3730 BFGS: 208 10:38:26 -3347.130700 12.2385 BFGS: 209 10:38:26 -3349.982258 13.1275 BFGS: 210 10:38:26 -3352.869516 13.9518 BFGS: 211 10:38:26 -3355.744961 15.0186 BFGS: 212 10:38:27 -3358.611302 15.8030 BFGS: 213 10:38:27 -3361.476228 16.8597 BFGS: 214 10:38:27 -3364.393222 17.5240 BFGS: 215 10:38:28 -3367.401361 18.4089 BFGS: 216 10:38:29 -3370.525130 19.0153 BFGS: 217 10:38:29 -3373.750838 19.7492 BFGS: 218 10:38:30 -3377.076730 20.3567 BFGS: 219 10:38:31 -3380.470309 20.9874 BFGS: 220 10:38:31 -3383.917780 21.5585 BFGS: 221 10:38:32 -3387.405024 22.0760 BFGS: 222 10:38:33 -3390.906046 22.5158 BFGS: 223 10:38:34 -3394.427689 22.8801 BFGS: 224 10:38:35 -3397.917139 23.0643 BFGS: 225 10:38:36 -3401.398572 23.2440 BFGS: 226 10:38:36 -3404.765795 23.0249 BFGS: 227 10:38:37 -3408.065035 23.0891 BFGS: 228 10:38:38 -3411.138520 22.4319 BFGS: 229 10:38:38 -3414.083289 22.4219 BFGS: 230 10:38:39 -3416.819297 21.6477 BFGS: 231 10:38:39 -3419.446479 21.3981 BFGS: 232 10:38:40 -3422.026417 20.7665 BFGS: 233 10:38:40 -3424.526271 20.3759 BFGS: 234 10:38:41 -3427.026112 19.8373 BFGS: 235 10:38:42 -3429.492396 19.4697 BFGS: 236 10:38:43 -3431.976767 19.0070 BFGS: 237 10:38:43 -3434.485671 18.9500 BFGS: 238 10:38:44 -3437.011172 19.0324 BFGS: 239 10:38:44 -3439.549564 19.1093 BFGS: 240 10:38:45 -3442.075026 19.0911 BFGS: 241 10:38:45 -3444.598034 19.1501 BFGS: 242 10:38:45 -3447.119141 19.1242 BFGS: 243 10:38:46 -3449.662043 19.1500 BFGS: 244 10:38:47 -3452.256943 19.0697 BFGS: 245 10:38:48 -3454.937110 19.0630 BFGS: 246 10:38:48 -3457.712082 18.8443 BFGS: 247 10:38:49 -3460.675857 18.8977 BFGS: 248 10:38:49 -3464.062499 18.6281 BFGS: 249 10:38:50 -3467.618575 18.5437 BFGS: 250 10:38:51 -3471.472050 18.0210 BFGS: 251 10:38:52 -3475.074950 17.7999 BFGS: 252 10:38:53 -3478.289651 17.6437 BFGS: 253 10:38:53 -3481.317566 17.2717 BFGS: 254 10:38:54 -3484.185820 17.4268 BFGS: 255 10:38:55 -3487.003477 17.3637 BFGS: 256 10:38:55 -3489.805753 17.7966 BFGS: 257 10:38:56 -3492.487255 18.2960 BFGS: 258 10:38:56 -3494.991953 18.7115 BFGS: 259 10:38:57 -3497.304669 19.1369 BFGS: 260 10:38:57 -3499.522348 19.3694 BFGS: 261 10:38:58 -3501.638471 19.7157 BFGS: 262 10:38:59 -3503.700884 19.8688 BFGS: 263 10:38:59 -3505.704940 20.0815 BFGS: 264 10:39:00 -3507.667168 20.2096 BFGS: 265 10:39:01 -3509.588232 20.3231 BFGS: 266 10:39:02 -3511.469495 20.4217 BFGS: 267 10:39:02 -3513.300010 20.4738 BFGS: 268 10:39:03 -3515.071701 20.5429 BFGS: 269 10:39:03 -3516.758085 20.5508 BFGS: 270 10:39:04 -3518.348279 20.5916 BFGS: 271 10:39:05 -3519.847166 20.5682 BFGS: 272 10:39:05 -3521.323459 20.5917 BFGS: 273 10:39:06 -3522.774799 20.5457 BFGS: 274 10:39:06 -3524.212909 20.5252 BFGS: 275 10:39:07 -3525.633477 20.4675 BFGS: 276 10:39:08 -3527.044449 20.4068 BFGS: 277 10:39:08 -3528.442158 20.3431 BFGS: 278 10:39:09 -3529.820221 20.2645 BFGS: 279 10:39:10 -3531.189287 20.1969 BFGS: 280 10:39:10 -3532.541173 20.1164 BFGS: 281 10:39:11 -3533.883730 20.0431 BFGS: 282 10:39:12 -3535.213633 19.9700 BFGS: 283 10:39:13 -3536.531133 19.8934 BFGS: 284 10:39:13 -3537.822569 19.8212 BFGS: 285 10:39:14 -3539.102269 19.7471 BFGS: 286 10:39:14 -3540.368904 19.6801 BFGS: 287 10:39:15 -3541.615235 19.6065 BFGS: 288 10:39:16 -3542.838492 19.5421 BFGS: 289 10:39:16 -3544.041222 19.4747 BFGS: 290 10:39:17 -3545.213143 19.4091 BFGS: 291 10:39:17 -3546.385475 19.3510 BFGS: 292 10:39:18 -3547.533249 19.2914 BFGS: 293 10:39:18 -3548.675200 19.2301 BFGS: 294 10:39:19 -3549.773304 19.1634 BFGS: 295 10:39:19 -3550.995819 19.1177 BFGS: 296 10:39:20 -3552.191555 19.0555 BFGS: 297 10:39:20 -3553.381308 18.9952 BFGS: 298 10:39:21 -3554.564012 18.9355 BFGS: 299 10:39:21 -3555.775119 18.8699 BFGS: 300 10:39:22 -3556.810761 18.8247 BFGS: 301 10:39:22 -3557.878282 18.7558 BFGS: 302 10:39:23 -3558.918916 18.6996 BFGS: 303 10:39:24 -3559.943032 18.6482 BFGS: 304 10:39:25 -3560.969141 18.5960 BFGS: 305 10:39:25 -3561.992787 18.5469 BFGS: 306 10:39:26 -3563.019886 18.4986 BFGS: 307 10:39:26 -3564.049578 18.5029 BFGS: 308 10:39:27 -3565.086338 18.5449 BFGS: 309 10:39:27 -3566.129190 18.5925 BFGS: 310 10:39:27 -3567.184151 18.6358 BFGS: 311 10:39:28 -3568.257141 18.6869 BFGS: 312 10:39:28 -3569.338747 18.7300 BFGS: 313 10:39:28 -3570.438727 18.7924 BFGS: 314 10:39:29 -3571.588575 18.8151 BFGS: 315 10:39:29 -3573.126735 18.4133 BFGS: 316 10:39:30 -3574.550504 18.5625 BFGS: 317 10:39:30 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29.2008 BFGS: 1966 10:57:36 -5282.346307 29.2396 BFGS: 1967 10:57:37 -5282.551929 29.2785 BFGS: 1968 10:57:38 -5282.758614 29.3174 BFGS: 1969 10:57:39 -5282.966066 29.3561 BFGS: 1970 10:57:40 -5283.174105 29.3947 BFGS: 1971 10:57:41 -5283.382557 29.4329 BFGS: 1972 10:57:42 -5283.591325 29.4709 BFGS: 1973 10:57:42 -5283.800351 29.5086 BFGS: 1974 10:57:43 -5284.009729 29.5460 BFGS: 1975 10:57:44 -5284.210454 29.5811 BFGS: 1976 10:57:45 -5284.408075 29.6135 BFGS: 1977 10:57:46 -5284.603065 29.6449 BFGS: 1978 10:57:46 -5284.795276 29.6753 BFGS: 1979 10:57:47 -5284.984985 29.7043 BFGS: 1980 10:57:48 -5285.172292 29.7325 BFGS: 1981 10:57:49 -5285.357545 29.7596 BFGS: 1982 10:57:50 -5285.541025 29.7859 BFGS: 1983 10:57:50 -5285.723154 29.8114 BFGS: 1984 10:57:51 -5285.904308 29.8363 BFGS: 1985 10:57:52 -5286.084918 29.8608 BFGS: 1986 10:57:53 -5286.265360 29.8849 BFGS: 1987 10:57:54 -5286.446022 29.9089 BFGS: 1988 10:57:55 -5286.627264 29.9327 BFGS: 1989 10:57:56 -5286.801083 29.9562 BFGS: 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32.6649 BFGS: 2039 10:58:37 -5303.918327 32.7015 BFGS: 2040 10:58:38 -5304.328601 32.7327 BFGS: 2041 10:58:39 -5304.740254 32.7630 BFGS: 2042 10:58:40 -5305.150241 32.7897 BFGS: 2043 10:58:41 -5305.561475 32.8142 BFGS: 2044 10:58:41 -5305.972372 32.8359 BFGS: 2045 10:58:42 -5306.382122 32.8565 BFGS: 2046 10:58:42 -5306.793158 32.8738 BFGS: 2047 10:58:43 -5307.203769 32.8887 BFGS: 2048 10:58:43 -5307.614599 32.8999 BFGS: 2049 10:58:44 -5308.024673 32.9109 BFGS: 2050 10:58:44 -5308.434975 32.9170 BFGS: 2051 10:58:45 -5308.844999 32.9225 BFGS: 2052 10:58:46 -5309.255126 32.9236 BFGS: 2053 10:58:46 -5309.665111 32.9236 BFGS: 2054 10:58:48 -5310.075203 32.9196 BFGS: 2055 10:58:48 -5310.485264 32.9141 BFGS: 2056 10:58:49 -5310.895592 32.9048 BFGS: 2057 10:58:51 -5311.304768 32.8975 BFGS: 2058 10:58:52 -5311.714597 32.8809 BFGS: 2059 10:58:53 -5312.124815 32.8653 BFGS: 2060 10:58:54 -5312.535509 32.8436 BFGS: 2061 10:58:55 -5312.946593 32.8220 BFGS: 2062 10:58:57 -5313.358264 32.7948 BFGS: 2063 10:58:57 -5313.770408 32.7672 BFGS: 2064 10:58:58 -5314.181997 32.7353 BFGS: 2065 10:58:59 -5314.595043 32.7012 BFGS: 2066 10:58:59 -5315.008827 32.6624 BFGS: 2067 10:59:00 -5315.423528 32.6221 BFGS: 2068 10:59:01 -5315.839243 32.5770 BFGS: 2069 10:59:02 -5316.255897 32.5303 BFGS: 2070 10:59:02 -5316.673739 32.4784 BFGS: 2071 10:59:03 -5317.092784 32.4212 BFGS: 2072 10:59:03 -5317.511498 32.3650 BFGS: 2073 10:59:04 -5317.931176 32.3055 BFGS: 2074 10:59:04 -5318.353630 32.2396 BFGS: 2075 10:59:05 -5318.777125 32.1721 BFGS: 2076 10:59:06 -5319.202888 32.0976 BFGS: 2077 10:59:06 -5319.630014 32.0231 BFGS: 2078 10:59:07 -5320.058332 31.9407 BFGS: 2079 10:59:09 -5320.487644 31.8591 BFGS: 2080 10:59:09 -5320.919694 31.7687 BFGS: 2081 10:59:10 -5321.353394 31.6782 BFGS: 2082 10:59:11 -5321.789476 31.5789 BFGS: 2083 10:59:12 -5322.227918 31.4793 BFGS: 2084 10:59:13 -5322.667357 31.3709 BFGS: 2085 10:59:13 -5323.109503 31.2626 BFGS: 2086 10:59:14 -5323.553596 31.1440 BFGS: 2087 10:59:15 -5323.998121 31.0270 BFGS: 2088 10:59:16 -5324.446530 30.8967 BFGS: 2089 10:59:17 -5324.896276 30.7714 BFGS: 2090 10:59:18 -5325.349025 30.6263 BFGS: 2091 10:59:19 -5325.802059 30.4919 BFGS: 2092 10:59:19 -5326.258985 30.3382 BFGS: 2093 10:59:21 -5326.716883 30.1937 BFGS: 2094 10:59:22 -5327.175828 30.0297 BFGS: 2095 10:59:23 -5327.637840 29.8749 BFGS: 2096 10:59:24 -5328.101224 29.6974 BFGS: 2097 10:59:25 -5328.566837 29.5332 BFGS: 2098 10:59:25 -5329.033804 29.3424 BFGS: 2099 10:59:25 -5329.502607 29.1698 BFGS: 2100 10:59:26 -5329.972615 28.9652 BFGS: 2101 10:59:27 -5330.441855 28.7880 BFGS: 2102 10:59:27 -5330.915454 28.5672 BFGS: 2103 10:59:28 -5331.386884 28.3836 BFGS: 2104 10:59:29 -5331.862202 28.1486 BFGS: 2105 10:59:30 -5332.335869 27.9615 BFGS: 2106 10:59:31 -5332.812150 27.7124 BFGS: 2107 10:59:32 -5333.285517 27.5254 BFGS: 2108 10:59:33 -5333.762835 27.2622 BFGS: 2109 10:59:34 -5334.238083 27.0745 BFGS: 2110 10:59:34 -5334.714983 26.9196 BFGS: 2111 10:59:35 -5335.190732 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18.2008 BFGS: 5495 11:36:36 -6973.647940 18.0920 BFGS: 5496 11:36:37 -6974.870398 17.9686 BFGS: 5497 11:36:38 -6976.154638 17.8448 BFGS: 5498 11:36:38 -6977.294695 17.6007 BFGS: 5499 11:36:39 -6978.591981 17.3979 BFGS: 5500 11:36:39 -6979.956690 17.2392 BFGS: 5501 11:36:40 -6981.275209 17.0197 BFGS: 5502 11:36:40 -6982.667768 16.7799 BFGS: 5503 11:36:41 -6984.050614 16.5400 BFGS: 5504 11:36:41 -6985.420561 16.2913 BFGS: 5505 11:36:42 -6986.767709 16.0239 BFGS: 5506 11:36:42 -6988.093907 15.7430 BFGS: 5507 11:36:43 -6989.392506 15.6053 BFGS: 5508 11:36:43 -6990.666747 15.6039 BFGS: 5509 11:36:44 -6991.918168 15.6137 BFGS: 5510 11:36:44 -6993.147864 15.6365 BFGS: 5511 11:36:45 -6994.358556 15.6696 BFGS: 5512 11:36:45 -6995.549832 15.7134 BFGS: 5513 11:36:45 -6996.725656 15.7634 BFGS: 5514 11:36:46 -6997.881341 15.8212 BFGS: 5515 11:36:46 -6999.021259 15.8798 BFGS: 5516 11:36:47 -7000.141312 15.9454 BFGS: 5517 11:36:47 -7001.243222 16.0077 BFGS: 5518 11:36:48 -7002.324991 16.0736 BFGS: 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-7024.815037 16.5862 BFGS: 5544 11:37:01 -7025.585940 16.4240 BFGS: 5545 11:37:02 -7026.345769 16.3216 BFGS: 5546 11:37:02 -7027.098455 16.1781 BFGS: 5547 11:37:03 -7027.840433 16.1505 BFGS: 5548 11:37:03 -7028.575010 16.1183 BFGS: 5549 11:37:04 -7029.298805 16.0908 BFGS: 5550 11:37:04 -7030.014899 16.0595 BFGS: 5551 11:37:05 -7030.720220 16.0333 BFGS: 5552 11:37:05 -7031.417846 16.0032 BFGS: 5553 11:37:06 -7032.104531 15.9792 BFGS: 5554 11:37:06 -7032.784005 15.9506 BFGS: 5555 11:37:07 -7033.451959 15.9296 BFGS: 5556 11:37:07 -7034.112621 15.9029 BFGS: 5557 11:37:08 -7034.761860 15.8843 BFGS: 5558 11:37:08 -7035.403659 15.8610 BFGS: 5559 11:37:09 -7036.034367 15.8452 BFGS: 5560 11:37:10 -7036.657056 15.8256 BFGS: 5561 11:37:10 -7037.269374 15.8126 BFGS: 5562 11:37:11 -7037.873519 15.7965 BFGS: 5563 11:37:11 -7038.467501 15.7862 BFGS: 5564 11:37:12 -7039.052991 15.7736 BFGS: 5565 11:37:12 -7039.628662 15.7659 BFGS: 5566 11:37:13 -7040.195672 15.7572 BFGS: 5567 11:37:13 -7040.753264 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-7215.828414 18.1247 BFGS: 5909 11:40:16 -7216.621407 18.5939 BFGS: 5910 11:40:16 -7217.410532 19.0813 BFGS: 5911 11:40:17 -7218.198521 19.4592 BFGS: 5912 11:40:17 -7218.981217 19.8659 BFGS: 5913 11:40:18 -7219.759715 20.1530 BFGS: 5914 11:40:18 -7220.531424 20.4820 BFGS: 5915 11:40:19 -7221.300426 20.6921 BFGS: 5916 11:40:19 -7222.061099 20.9587 BFGS: 5917 11:40:20 -7222.824287 21.1072 BFGS: 5918 11:40:20 -7223.577692 21.3251 BFGS: 5919 11:40:21 -7224.338828 21.4301 BFGS: 5920 11:40:21 -7225.084862 21.6018 BFGS: 5921 11:40:22 -7225.845158 21.6804 BFGS: 5922 11:40:22 -7226.589143 21.8144 BFGS: 5923 11:40:23 -7227.347160 21.8741 BFGS: 5924 11:40:23 -7228.091094 21.9725 BFGS: 5925 11:40:24 -7228.851355 22.0195 BFGS: 5926 11:40:24 -7229.595137 22.0917 BFGS: 5927 11:40:25 -7230.354287 22.1287 BFGS: 5928 11:40:25 -7231.100692 22.1754 BFGS: 5929 11:40:26 -7231.861928 22.2019 BFGS: 5930 11:40:26 -7232.611423 22.2265 BFGS: 5931 11:40:27 -7233.375757 22.2417 BFGS: 5932 11:40:28 -7234.129203 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11:44:01 -7495.712610 7.6255 BFGS: 6299 11:44:01 -7496.039728 6.2064 BFGS: 6300 11:44:02 -7496.313509 6.2664 BFGS: 6301 11:44:02 -7496.565391 7.3863 BFGS: 6302 11:44:03 -7497.021339 6.8571 BFGS: 6303 11:44:03 -7497.297890 7.4589 BFGS: 6304 11:44:04 -7497.599733 7.3948 BFGS: 6305 11:44:04 -7497.854686 7.5570 BFGS: 6306 11:44:05 -7498.100799 7.6242 BFGS: 6307 11:44:06 -7498.336684 7.7394 BFGS: 6308 11:44:06 -7498.591029 7.8350 BFGS: 6309 11:44:07 -7498.906746 7.9075 BFGS: 6310 11:44:07 -7499.271658 7.7827 BFGS: 6311 11:44:08 -7499.677010 7.1011 BFGS: 6312 11:44:09 -7500.067319 6.9627 BFGS: 6313 11:44:09 -7500.354907 7.6025 BFGS: 6314 11:44:10 -7500.642507 7.5207 BFGS: 6315 11:44:10 -7500.887338 7.4243 BFGS: 6316 11:44:11 -7501.119808 7.1734 BFGS: 6317 11:44:11 -7501.337844 6.9251 BFGS: 6318 11:44:12 -7501.551792 6.6273 BFGS: 6319 11:44:12 -7501.763132 6.3172 BFGS: 6320 11:44:13 -7501.975796 5.9794 BFGS: 6321 11:44:14 -7502.189434 5.6216 BFGS: 6322 11:44:14 -7502.405537 5.2469 BFGS: 6323 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-9004.086556 3.5823 BFGS: 9032 12:29:52 -9004.268382 3.7505 BFGS: 9033 12:29:53 -9004.382600 4.1647 BFGS: 9034 12:29:55 -9004.428888 4.5239 BFGS: 9035 12:29:57 -9004.435434 4.5972 BFGS: 9036 12:29:58 -9004.443129 4.5715 BFGS: 9037 12:30:00 -9004.455114 4.4700 BFGS: 9038 12:30:02 -9004.462813 4.3554 BFGS: 9039 12:30:03 -9004.465580 4.3438 BFGS: 9040 12:30:05 -9004.467338 4.3433 BFGS: 9041 12:30:06 -9004.468564 4.3631 BFGS: 9042 12:30:08 -9004.469233 4.3985 BFGS: 9043 12:30:10 -9004.469786 4.4252 BFGS: 9044 12:30:11 -9004.470115 4.4418 BFGS: 9045 12:30:13 -9004.470384 4.4431 BFGS: 9046 12:30:15 -9004.470546 4.4354 BFGS: 9047 12:30:16 -9004.470673 4.4252 BFGS: 9048 12:30:18 -9004.470754 4.4175 BFGS: 9049 12:30:20 -9004.470875 4.4120 BFGS: 9050 12:30:21 -9004.471077 4.4075 BFGS: 9051 12:30:23 -9004.471509 4.4029 BFGS: 9052 12:30:25 -9004.472426 4.3973 BFGS: 9053 12:30:26 -9004.474481 4.3853 BFGS: 9054 12:30:28 -9004.479173 4.3640 BFGS: 9055 12:30:30 -9004.490172 4.3203 BFGS: 9056 12:30:31 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-9012.434482 4.7750 BFGS: 9082 12:31:15 -9012.435566 4.7422 BFGS: 9083 12:31:17 -9012.436374 4.7322 BFGS: 9084 12:31:18 -9012.436859 4.7300 BFGS: 9085 12:31:20 -9012.437186 4.7443 BFGS: 9086 12:31:22 -9012.437403 4.7497 BFGS: 9087 12:31:23 -9012.437614 4.7573 BFGS: 9088 12:31:25 -9012.437921 4.7546 BFGS: 9089 12:31:27 -9012.438441 4.7470 BFGS: 9090 12:31:28 -9012.439602 4.7252 BFGS: 9091 12:31:30 -9012.442343 4.6853 BFGS: 9092 12:31:32 -9012.449182 4.6065 BFGS: 9093 12:31:33 -9012.466324 4.4743 BFGS: 9094 12:31:35 -9012.508884 4.3693 BFGS: 9095 12:31:37 -9012.615221 4.1573 BFGS: 9096 12:31:38 -9012.867356 3.7810 BFGS: 9097 12:31:40 -9013.344129 3.7149 BFGS: 9098 12:31:42 -9013.980314 4.3422 BFGS: 9099 12:31:43 -9014.413731 4.2458 BFGS: 9100 12:31:45 -9014.731296 3.7732 BFGS: 9101 12:31:47 -9014.982203 3.1225 BFGS: 9102 12:31:48 -9015.106912 2.3840 BFGS: 9103 12:31:50 -9015.206891 2.2471 BFGS: 9104 12:31:52 -9015.222889 2.2395 BFGS: 9105 12:31:53 -9015.226746 2.2283 BFGS: 9106 12:31:55 -9015.230957 2.1983 BFGS: 9107 12:31:57 -9015.232426 2.1915 BFGS: 9108 12:31:59 -9015.233488 2.1860 BFGS: 9109 12:32:00 -9015.234732 2.1872 BFGS: 9110 12:32:02 -9015.235098 2.1828 BFGS: 9111 12:32:03 -9015.235637 2.1708 BFGS: 9112 12:32:05 -9015.235718 2.1691 BFGS: 9113 12:32:07 -9015.235778 2.1670 BFGS: 9114 12:32:08 -9015.235844 2.1686 BFGS: 9115 12:32:10 -9015.235973 2.1698 BFGS: 9116 12:32:12 -9015.236245 2.1747 BFGS: 9117 12:32:13 -9015.236916 2.1810 BFGS: 9118 12:32:15 -9015.238584 2.1960 BFGS: 9119 12:32:17 -9015.242481 2.2100 BFGS: 9120 12:32:18 -9015.253570 2.2342 BFGS: 9121 12:32:20 -9015.280318 2.2613 BFGS: 9122 12:32:22 -9015.344421 2.2779 BFGS: 9123 12:32:23 -9015.423779 2.2629 BFGS: 9124 12:32:25 -9015.516551 2.2338 BFGS: 9125 12:32:27 -9015.621316 2.1960 BFGS: 9126 12:32:28 -9015.730439 2.1649 BFGS: 9127 12:32:30 -9015.843747 2.1366 BFGS: 9128 12:32:32 -9015.953039 2.1152 BFGS: 9129 12:32:33 -9016.054089 2.1102 BFGS: 9130 12:32:35 -9016.142526 2.1165 BFGS: 9131 12:32:37 -9016.214037 2.1344 BFGS: 9132 12:32:38 -9016.267052 2.1685 BFGS: 9133 12:32:40 -9016.302317 2.2187 BFGS: 9134 12:32:42 -9016.320684 2.2703 BFGS: 9135 12:32:43 -9016.325865 2.3445 BFGS: 9136 12:32:45 -9016.331925 2.3636 BFGS: 9137 12:32:47 -9016.337945 2.3872 BFGS: 9138 12:32:48 -9016.351860 2.4458 BFGS: 9139 12:32:50 -9016.377766 2.5067 BFGS: 9140 12:32:52 -9016.421508 2.5626 BFGS: 9141 12:32:53 -9016.497027 2.6256 BFGS: 9142 12:32:55 -9016.613515 2.6842 BFGS: 9143 12:32:57 -9016.789773 2.7483 BFGS: 9144 12:32:58 -9017.036316 2.8062 BFGS: 9145 12:33:00 -9017.374727 2.8664 BFGS: 9146 12:33:02 -9017.811025 2.9094 BFGS: 9147 12:33:03 -9018.374065 2.9713 BFGS: 9148 12:33:05 -9019.071598 3.1374 BFGS: 9149 12:33:07 -9019.769247 8.0219 BFGS: 9150 12:33:08 -9020.469206 13.1228 BFGS: 9151 12:33:10 -9021.164285 18.3309 BFGS: 9152 12:33:12 -9021.856385 23.6009 BFGS: 9153 12:33:13 -9022.540677 28.8022 BFGS: 9154 12:33:15 -9023.216193 33.8497 BFGS: 9155 12:33:17 -9023.883229 38.6264 BFGS: 9156 12:33:18 -9024.543419 42.9432 BFGS: 9157 12:33:20 -9025.201813 46.9355 BFGS: 9158 12:33:22 -9025.861929 50.2008 BFGS: 9159 12:33:23 -9026.524899 53.1678 BFGS: 9160 12:33:25 -9027.195254 55.4399 BFGS: 9161 12:33:27 -9027.874636 57.2018 BFGS: 9162 12:33:28 -9028.563366 58.4584 BFGS: 9163 12:33:30 -9029.259245 59.2113 BFGS: 9164 12:33:32 -9029.959749 59.6042 BFGS: 9165 12:33:33 -9030.660378 59.4803 BFGS: 9166 12:33:35 -9031.361836 59.1694 BFGS: 9167 12:33:37 -9032.054170 58.3669 BFGS: 9168 12:33:38 -9032.747390 57.6220 BFGS: 9169 12:33:40 -9033.420414 56.2959 BFGS: 9170 12:33:42 -9034.101347 55.3536 BFGS: 9171 12:33:43 -9034.745883 53.7862 BFGS: 9172 12:33:45 -9035.397432 52.7079 BFGS: 9173 12:33:47 -9036.027986 51.4627 BFGS: 9174 12:33:48 -9036.583209 49.8994 BFGS: 9175 12:33:50 -9037.271677 49.7235 BFGS: 9176 12:33:52 -9037.775375 47.7570 BFGS: 9177 12:33:53 -9038.448496 47.1772 BFGS: 9178 12:33:55 -9038.994371 45.7955 BFGS: 9179 12:33:56 -9039.674145 44.3248 BFGS: 9180 12:33:58 -9040.293911 43.1099 BFGS: 9181 12:34:00 -9040.986550 41.4449 BFGS: 9182 12:34:01 -9041.711330 39.7762 BFGS: 9183 12:34:03 -9042.435748 38.3244 BFGS: 9184 12:34:05 -9043.249721 36.1147 BFGS: 9185 12:34:06 -9044.052956 34.7007 BFGS: 9186 12:34:08 -9044.913355 32.2429 BFGS: 9187 12:34:10 -9045.769354 30.7988 BFGS: 9188 12:34:11 -9046.670590 29.1571 BFGS: 9189 12:34:13 -9047.603517 29.1179 BFGS: 9190 12:34:15 -9048.559633 29.1504 BFGS: 9191 12:34:16 -9049.548765 29.0146 BFGS: 9192 12:34:18 -9050.581224 29.1699 BFGS: 9193 12:34:20 -9051.596168 28.9109 BFGS: 9194 12:34:21 -9052.692523 29.0897 BFGS: 9195 12:34:23 -9053.741259 28.8639 BFGS: 9196 12:34:25 -9054.854361 28.9379 BFGS: 9197 12:34:27 -9055.965380 28.8005 BFGS: 9198 12:34:28 -9057.103014 28.7404 BFGS: 9199 12:34:30 -9058.248977 28.6561 BFGS: 9200 12:34:32 -9059.397066 28.5087 BFGS: 9201 12:34:33 -9060.541628 28.4146 BFGS: 9202 12:34:35 -9061.665203 28.1631 BFGS: 9203 12:34:37 -9062.778960 28.0230 BFGS: 9204 12:34:38 -9063.856092 27.6389 BFGS: 9205 12:34:40 -9064.899280 27.4243 BFGS: 9206 12:34:42 -9065.910986 26.9162 BFGS: 9207 12:34:43 -9066.865197 26.5915 BFGS: 9208 12:34:45 -9067.817202 25.9299 BFGS: 9209 12:34:47 -9068.680129 25.4189 BFGS: 9210 12:34:48 -9069.540246 24.7163 BFGS: 9211 12:34:50 -9070.301453 24.0758 BFGS: 9212 12:34:52 -9071.078461 23.3202 BFGS: 9213 12:34:53 -9071.740383 22.5662 BFGS: 9214 12:34:55 -9072.416347 21.8114 BFGS: 9215 12:34:57 -9072.994622 20.9902 BFGS: 9216 12:34:58 -9073.556725 20.8084 BFGS: 9217 12:35:00 -9074.053457 20.7975 BFGS: 9218 12:35:02 -9074.496903 21.2577 BFGS: 9219 12:35:03 -9074.870223 20.3707 BFGS: 9220 12:35:05 -9075.221765 20.6763 BFGS: 9221 12:35:07 -9075.514317 19.1506 BFGS: 9222 12:35:08 -9075.858140 18.8135 BFGS: 9223 12:35:10 -9076.197494 17.0513 BFGS: 9224 12:35:12 -9076.634421 17.0208 BFGS: 9225 12:35:13 -9076.932370 17.0963 BFGS: 9226 12:35:15 -9077.199175 17.1875 BFGS: 9227 12:35:17 -9077.454138 17.3260 BFGS: 9228 12:35:18 -9077.690576 17.4284 BFGS: 9229 12:35:20 -9077.937407 17.6093 BFGS: 9230 12:35:22 -9078.164144 17.7367 BFGS: 9231 12:35:23 -9078.388850 18.0264 BFGS: 9232 12:35:25 -9078.526496 18.0853 BFGS: 9233 12:35:27 -9078.588543 18.5458 BFGS: 9234 12:35:28 -9078.673061 18.8133 BFGS: 9235 12:35:30 -9078.710275 19.2309 BFGS: 9236 12:35:32 -9078.733722 18.5240 BFGS: 9237 12:35:33 -9078.754206 18.1832 BFGS: 9238 12:35:35 -9078.779770 17.5330 BFGS: 9239 12:35:37 -9078.801500 17.5977 BFGS: 9240 12:35:38 -9078.822174 17.7096 BFGS: 9241 12:35:40 -9078.842996 17.4622 BFGS: 9242 12:35:42 -9078.861253 17.1115 BFGS: 9243 12:35:43 -9078.872405 16.8073 BFGS: 9244 12:35:45 -9078.879210 16.7870 BFGS: 9245 12:35:47 -9078.885111 16.7455 BFGS: 9246 12:35:48 -9078.892056 16.7518 BFGS: 9247 12:35:50 -9078.900901 16.7288 BFGS: 9248 12:35:52 -9078.912038 16.7581 BFGS: 9249 12:35:53 -9078.926469 16.7010 BFGS: 9250 12:35:55 -9078.947125 16.6517 BFGS: 9251 12:35:57 -9078.978079 16.3884 BFGS: 9252 12:35:58 -9079.006926 16.1181 BFGS: 9253 12:36:00 -9079.035726 15.7994 BFGS: 9254 12:36:02 -9079.066658 15.4583 BFGS: 9255 12:36:03 -9079.097145 15.0746 BFGS: 9256 12:36:05 -9079.129131 14.6808 BFGS: 9257 12:36:07 -9079.161394 14.3551 BFGS: 9258 12:36:08 -9079.197153 14.3275 BFGS: 9259 12:36:10 -9079.233810 14.4207 BFGS: 9260 12:36:12 -9079.272871 14.5780 BFGS: 9261 12:36:13 -9079.321438 14.5816 BFGS: 9262 12:36:15 -9079.356692 14.7378 BFGS: 9263 12:36:17 -9079.344067 15.7545 BFGS: 9264 12:36:18 -9079.416660 14.3237 BFGS: 9265 12:36:20 -9079.434986 14.0087 BFGS: 9266 12:36:22 -9079.448231 14.3993 BFGS: 9267 12:36:23 -9079.451252 14.1399 BFGS: 9268 12:36:25 -9079.454117 14.5842 BFGS: 9269 12:36:26 -9079.455393 14.6073 BFGS: 9270 12:36:28 -9079.456354 14.5882 BFGS: 9271 12:36:30 -9079.457191 14.5310 BFGS: 9272 12:36:31 -9079.457492 14.5475 BFGS: 9273 12:36:33 -9079.457716 14.5717 BFGS: 9274 12:36:35 -9079.457838 14.5566 BFGS: 9275 12:36:36 -9079.457913 14.5635 BFGS: 9276 12:36:38 -9079.457963 14.5932 BFGS: 9277 12:36:40 -9079.457999 14.5767 BFGS: 9278 12:36:41 -9079.458021 14.5900 BFGS: 9279 12:36:43 -9079.458035 14.6006 BFGS: 9280 12:36:45 -9079.458042 14.6009 BFGS: 9281 12:36:46 -9079.458051 14.6030 BFGS: 9282 12:36:48 -9079.458066 14.5992 BFGS: 9283 12:36:50 -9079.458096 14.5952 BFGS: 9284 12:36:51 -9079.458161 14.5827 BFGS: 9285 12:36:53 -9079.458310 14.5655 BFGS: 9286 12:36:55 -9079.458666 14.5334 BFGS: 9287 12:36:56 -9079.459528 14.4841 BFGS: 9288 12:36:58 -9079.461636 14.4135 BFGS: 9289 12:37:00 -9079.466790 14.2914 BFGS: 9290 12:37:01 -9079.479364 14.1611 BFGS: 9291 12:37:03 -9079.509714 13.9181 BFGS: 9292 12:37:05 -9079.581051 13.7354 BFGS: 9293 12:37:06 -9079.748384 13.3895 BFGS: 9294 12:37:08 -9079.960933 13.3129 BFGS: 9295 12:37:10 -9080.216987 13.2004 BFGS: 9296 12:37:11 -9080.506585 13.0978 BFGS: 9297 12:37:13 -9080.820961 12.9416 BFGS: 9298 12:37:15 -9081.148992 12.7401 BFGS: 9299 12:37:16 -9081.490305 12.4929 BFGS: 9300 12:37:18 -9081.859515 12.1710 BFGS: 9301 12:37:19 -9082.250518 11.7706 BFGS: 9302 12:37:21 -9082.655289 11.2841 BFGS: 9303 12:37:23 -9083.071006 10.7163 BFGS: 9304 12:37:24 -9083.492982 10.0269 BFGS: 9305 12:37:26 -9083.922176 9.2358 BFGS: 9306 12:37:28 -9084.304092 8.3717 BFGS: 9307 12:37:29 -9084.892612 6.8483 BFGS: 9308 12:37:31 -9085.188138 5.9429 BFGS: 9309 12:37:33 -9085.555117 4.4335 BFGS: 9310 12:37:34 -9085.894830 2.7207 BFGS: 9311 12:37:36 -9086.277987 2.0118 BFGS: 9312 12:37:38 -9086.463980 2.1796 BFGS: 9313 12:37:39 -9086.657704 3.6096 BFGS: 9314 12:37:41 -9086.970657 2.3645 BFGS: 9315 12:37:43 -9087.364529 4.6246 BFGS: 9316 12:37:44 -9087.684878 7.9111 BFGS: 9317 12:37:46 -9088.234192 3.1600 BFGS: 9318 12:37:48 -9088.735491 3.5532 BFGS: 9319 12:37:49 -9089.295598 4.9915 BFGS: 9320 12:37:51 -9089.829238 6.2779 BFGS: 9321 12:37:53 -9090.206663 7.0803 BFGS: 9322 12:37:54 -9090.522388 7.5205 BFGS: 9323 12:37:56 -9090.813623 7.7601 BFGS: 9324 12:37:58 -9091.106943 7.6726 BFGS: 9325 12:37:59 -9091.398140 7.4900 BFGS: 9326 12:38:01 -9091.704022 6.9569 BFGS: 9327 12:38:03 -9092.007244 6.4069 BFGS: 9328 12:38:05 -9092.324496 5.2812 BFGS: 9329 12:38:06 -9092.625068 4.5536 BFGS: 9330 12:38:08 -9092.785798 3.3420 BFGS: 9331 12:38:09 -9092.902363 4.4387 BFGS: 9332 12:38:11 -9093.005778 4.9264 BFGS: 9333 12:38:13 -9093.097505 5.2564 BFGS: 9334 12:38:14 -9093.181206 5.4227 BFGS: 9335 12:38:16 -9093.249708 5.3766 BFGS: 9336 12:38:18 -9093.315350 5.0276 BFGS: 9337 12:38:19 -9093.367269 4.5518 BFGS: 9338 12:38:21 -9093.401277 3.9152 BFGS: 9339 12:38:23 -9093.426930 3.5832 BFGS: 9340 12:38:24 -9093.455734 3.1815 BFGS: 9341 12:38:26 -9093.478078 2.9174 BFGS: 9342 12:38:28 -9093.494353 3.0298 BFGS: 9343 12:38:29 -9093.503918 2.9558 BFGS: 9344 12:38:31 -9093.509313 3.1627 BFGS: 9345 12:38:33 -9093.511744 3.1018 BFGS: 9346 12:38:34 -9093.513017 3.1562 BFGS: 9347 12:38:36 -9093.513634 3.1667 BFGS: 9348 12:38:38 -9093.513943 3.1988 BFGS: 9349 12:38:39 -9093.514085 3.2007 BFGS: 9350 12:38:41 -9093.514165 3.2151 BFGS: 9351 12:38:43 -9093.514192 3.2044 BFGS: 9352 12:38:44 -9093.514221 3.1970 BFGS: 9353 12:38:46 -9093.514232 3.1882 BFGS: 9354 12:38:48 -9093.514252 3.1840 BFGS: 9355 12:38:49 -9093.514280 3.1805 BFGS: 9356 12:38:51 -9093.514348 3.1824 BFGS: 9357 12:38:53 -9093.514502 3.1869 BFGS: 9358 12:38:54 -9093.514895 3.1973 BFGS: 9359 12:38:56 -9093.515879 3.2073 BFGS: 9360 12:38:58 -9093.518369 3.2052 BFGS: 9361 12:38:59 -9093.524528 3.1376 BFGS: 9362 12:39:01 -9093.539020 2.8901 BFGS: 9363 12:39:03 -9093.569001 2.3206 BFGS: 9364 12:39:04 -9093.613706 2.2972 BFGS: 9365 12:39:06 -9093.652877 2.2734 BFGS: 9366 12:39:08 -9093.670083 2.2663 BFGS: 9367 12:39:09 -9093.673058 2.2620 BFGS: 9368 12:39:11 -9093.673888 2.2617 BFGS: 9369 12:39:13 -9093.674486 2.2583 BFGS: 9370 12:39:14 -9093.674872 2.2551 BFGS: 9371 12:39:16 -9093.675059 2.2530 BFGS: 9372 12:39:18 -9093.675153 2.2517 BFGS: 9373 12:39:19 -9093.675192 2.2515 BFGS: 9374 12:39:21 -9093.675226 2.2514 BFGS: 9375 12:39:23 -9093.675241 2.2517 BFGS: 9376 12:39:24 -9093.675292 2.2528 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BFGS: 9427 12:40:49 -9097.444546 1.7430 BFGS: 9428 12:40:51 -9097.516125 1.7210 BFGS: 9429 12:40:52 -9097.586721 1.6963 BFGS: 9430 12:40:54 -9097.656590 1.6732 BFGS: 9431 12:40:55 -9097.725207 1.6492 BFGS: 9432 12:40:57 -9097.793317 1.6226 BFGS: 9433 12:40:59 -9097.860075 1.6027 BFGS: 9434 12:41:00 -9097.926016 1.5726 BFGS: 9435 12:41:02 -9097.990636 1.5560 BFGS: 9436 12:41:04 -9098.054487 1.5274 BFGS: 9437 12:41:05 -9098.117225 1.5079 BFGS: 9438 12:41:07 -9098.179056 1.4811 BFGS: 9439 12:41:09 -9098.239840 1.4594 BFGS: 9440 12:41:10 -9098.299676 1.4338 BFGS: 9441 12:41:12 -9098.358564 1.4055 BFGS: 9442 12:41:13 -9098.416367 1.3854 BFGS: 9443 12:41:15 -9098.473168 1.3602 BFGS: 9444 12:41:17 -9098.528955 1.3373 BFGS: 9445 12:41:18 -9098.583727 1.3124 BFGS: 9446 12:41:20 -9098.637482 1.2886 BFGS: 9447 12:41:22 -9098.690224 1.2638 BFGS: 9448 12:41:23 -9098.741551 1.2394 BFGS: 9449 12:41:25 -9098.791961 1.2197 BFGS: 9450 12:41:27 -9098.841697 1.1901 BFGS: 9451 12:41:28 -9098.890333 1.1682 BFGS: 9452 12:41:30 -9098.937538 1.1475 BFGS: 9453 12:41:32 -9098.984305 1.1179 BFGS: 9454 12:41:33 -9099.029854 1.0948 BFGS: 9455 12:41:35 -9099.074839 1.0743 BFGS: 9456 12:41:37 -9099.118548 1.0322 BFGS: 9457 12:41:38 -9099.161117 1.0225 BFGS: 9458 12:41:40 -9099.202591 0.9865 BFGS: 9459 12:41:42 -9099.243196 0.9701 BFGS: 9460 12:41:43 -9099.282743 0.9388 BFGS: 9461 12:41:45 -9099.321033 0.9146 BFGS: 9462 12:41:47 -9099.358302 0.8893 BFGS: 9463 12:41:48 -9099.394501 0.8641 BFGS: 9464 12:41:50 -9099.429284 0.8433 BFGS: 9465 12:41:52 -9099.463542 0.8137 BFGS: 9466 12:41:53 -9099.496523 0.7915 BFGS: 9467 12:41:55 -9099.528594 0.7635 BFGS: 9468 12:41:57 -9099.559454 0.7411 BFGS: 9469 12:41:58 -9099.589428 0.7137 BFGS: 9470 12:42:00 -9099.618072 0.6922 BFGS: 9471 12:42:02 -9099.645900 0.6627 BFGS: 9472 12:42:03 -9099.672620 0.6386 BFGS: 9473 12:42:05 -9099.698315 0.6115 BFGS: 9474 12:42:07 -9099.722907 0.5869 BFGS: 9475 12:42:08 -9099.746290 0.5597 BFGS: 9476 12:42:10 -9099.768713 0.5347 BFGS: 9477 12:42:12 -9099.790036 0.5058 BFGS: 9478 12:42:13 -9099.810488 0.4837 BFGS: 9479 12:42:15 -9099.829729 0.4544 BFGS: 9480 12:42:17 -9099.847925 0.4328 BFGS: 9481 12:42:19 -9099.865006 0.4029 BFGS: 9482 12:42:20 -9099.880960 0.3802 BFGS: 9483 12:42:22 -9099.895870 0.3542 BFGS: 9484 12:42:24 -9099.909700 0.3280 BFGS: 9485 12:42:25 -9099.922426 0.3016 BFGS: 9486 12:42:27 -9099.934067 0.2750 BFGS: 9487 12:42:29 -9099.944607 0.2499 BFGS: 9488 12:42:30 -9099.954059 0.2198 BFGS: 9489 12:42:32 -9099.962331 0.1921 BFGS: 9490 12:42:34 -9099.969622 0.1711 BFGS: 9491 12:42:35 -9099.975781 0.1371 BFGS: 9492 12:42:37 -9099.980859 0.1193 BFGS: 9493 12:42:39 -9099.984879 0.0844 BFGS: 9494 12:42:40 -9099.987762 0.0689 BFGS: 9495 12:42:42 -9099.989550 0.0311 BFGS: 9496 12:42:44 -9099.990222 0.0417 BFGS: 9497 12:42:45 -9099.990235 0.0336 BFGS: 9498 12:42:47 -9099.990247 0.0030 BFGS: 9499 12:42:49 -9099.990247 0.0021 BFGS: 9500 12:42:50 -9099.990247 0.0015 BFGS: 9501 12:42:52 -9099.990247 0.0011 BFGS: 9502 12:42:54 -9099.990247 0.0006 BFGS: 9503 12:42:55 -9099.990247 0.0003 BFGS: 9504 12:42:57 -9099.990247 0.0002 BFGS: 9505 12:42:59 -9099.990247 0.0001 BFGS: 9506 12:43:00 -9099.990247 0.0000 BFGS: 9507 12:43:02 -9099.990247 0.0000 BFGS: 9508 12:43:04 -9099.990247 0.0000 BFGS: 9509 12:43:06 -9099.990247 0.0000 BFGS: 9510 12:43:07 -9099.990247 0.0000 BFGS: 9511 12:43:09 -9099.990247 0.0000 BFGS: 9512 12:43:11 -9099.990247 0.0000 BFGS: 9513 12:43:12 -9099.990247 0.0000 BFGS: 9514 12:43:14 -9099.990247 0.0000 BFGS: 9515 12:43:16 -9099.990247 0.0000 BFGS: 9516 12:43:17 -9099.990247 0.0000 BFGS: 9517 12:43:19 -9099.990247 0.0000 BFGS: 9518 12:43:21 -9099.990247 0.0000 BFGS: 9519 12:43:22 -9099.990247 0.0000 Minimization converged after 9519 steps. Maximum force component: 6.073781205062764e-09 eV/Angstrom Maximum stress component: 3.2264509580780513e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', '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', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[9.25090351e-01 4.52394435e-01 7.76844266e-01] [7.49096489e-02 4.52394435e-01 7.23155734e-01] [4.25090351e-01 9.52394435e-01 7.76844266e-01] [5.74909649e-01 9.52394435e-01 7.23155734e-01] [7.49096489e-02 5.47605565e-01 2.23155734e-01] [9.25090351e-01 5.47605565e-01 2.76844266e-01] [5.74909649e-01 4.76055652e-02 2.23155734e-01] [4.25090351e-01 4.76055652e-02 2.76844266e-01] [4.53064083e-01 3.68078126e-01 5.29102684e-01] [5.46935917e-01 3.68078126e-01 9.70897316e-01] [9.53064083e-01 8.68078126e-01 5.29102684e-01] [4.69359171e-02 8.68078126e-01 9.70897316e-01] [5.46935917e-01 6.31921874e-01 4.70897316e-01] [4.53064083e-01 6.31921874e-01 2.91026838e-02] [4.69359171e-02 1.31921874e-01 4.70897316e-01] [9.53064083e-01 1.31921874e-01 2.91026838e-02] [6.14451959e-02 4.19536820e-01 8.91000578e-01] [9.38554804e-01 4.19536820e-01 6.08999422e-01] [5.61445196e-01 9.19536820e-01 8.91000578e-01] [4.38554804e-01 9.19536820e-01 6.08999422e-01] [9.38554804e-01 5.80463180e-01 1.08999422e-01] [6.14451959e-02 5.80463180e-01 3.91000578e-01] [4.38554804e-01 8.04631799e-02 1.08999422e-01] [5.61445196e-01 8.04631799e-02 3.91000578e-01] [1.14710217e-01 4.28710758e-01 1.45604902e-01] [8.85289783e-01 4.28710758e-01 3.54395098e-01] [6.14710217e-01 9.28710758e-01 1.45604902e-01] [3.85289783e-01 9.28710758e-01 3.54395098e-01] [8.85289783e-01 5.71289242e-01 8.54395098e-01] [1.14710217e-01 5.71289242e-01 6.45604902e-01] [3.85289783e-01 7.12892420e-02 8.54395098e-01] [6.14710217e-01 7.12892420e-02 6.45604902e-01] [1.53526826e-01 2.48603949e-01 3.08653249e-01] [8.46473174e-01 2.48603949e-01 1.91346751e-01] [6.53526826e-01 7.48603949e-01 3.08653249e-01] [3.46473174e-01 7.48603949e-01 1.91346751e-01] [8.46473174e-01 7.51396051e-01 6.91346751e-01] [1.53526826e-01 7.51396051e-01 8.08653249e-01] [3.46473174e-01 2.51396051e-01 6.91346751e-01] [6.53526826e-01 2.51396051e-01 8.08653249e-01] [7.04653044e-01 1.57101944e-01 8.77777584e-02] [2.95346956e-01 1.57101944e-01 4.12222242e-01] [2.04653044e-01 6.57101944e-01 8.77777584e-02] [7.95346956e-01 6.57101944e-01 4.12222242e-01] [2.95346956e-01 8.42898056e-01 9.12222242e-01] [7.04653044e-01 8.42898056e-01 5.87777758e-01] [7.95346956e-01 3.42898056e-01 9.12222242e-01] [2.04653044e-01 3.42898056e-01 5.87777758e-01] [4.74385581e-01 9.76762225e-02 6.11194862e-01] [5.25614419e-01 9.76762225e-02 8.88805138e-01] [9.74385581e-01 5.97676223e-01 6.11194862e-01] [2.56144188e-02 5.97676223e-01 8.88805138e-01] [5.25614419e-01 9.02323777e-01 3.88805138e-01] [4.74385581e-01 9.02323777e-01 1.11194862e-01] [2.56144188e-02 4.02323777e-01 3.88805138e-01] [9.74385581e-01 4.02323777e-01 1.11194862e-01] [6.77225669e-01 5.51882524e-01 2.78395693e-01] [3.22774331e-01 5.51882524e-01 2.21604307e-01] [1.77225669e-01 5.18825240e-02 2.78395693e-01] [8.22774331e-01 5.18825240e-02 2.21604307e-01] [3.22774331e-01 4.48117476e-01 7.21604307e-01] [6.77225669e-01 4.48117476e-01 7.78395693e-01] [8.22774331e-01 9.48117476e-01 7.21604307e-01] [1.77225669e-01 9.48117476e-01 7.78395693e-01] [6.14209189e-01 5.37237942e-01 9.14587451e-01] [3.85790811e-01 5.37237942e-01 5.85412549e-01] [1.14209189e-01 3.72379422e-02 9.14587451e-01] [8.85790811e-01 3.72379422e-02 5.85412549e-01] [3.85790811e-01 4.62762058e-01 8.54125494e-02] [6.14209189e-01 4.62762058e-01 4.14587451e-01] [8.85790811e-01 9.62762058e-01 8.54125494e-02] [1.14209189e-01 9.62762058e-01 4.14587451e-01] [3.98104487e-01 6.50872582e-01 5.22742298e-01] [6.01895513e-01 6.50872582e-01 9.77257702e-01] [8.98104487e-01 1.50872582e-01 5.22742298e-01] [1.01895513e-01 1.50872582e-01 9.77257702e-01] [6.01895513e-01 3.49127418e-01 4.77257702e-01] [3.98104487e-01 3.49127418e-01 2.27422980e-02] [1.01895513e-01 8.49127418e-01 4.77257702e-01] [8.98104487e-01 8.49127418e-01 2.27422980e-02] [5.44322604e-01 6.79735214e-01 8.11635826e-01] [4.55677396e-01 6.79735214e-01 6.88364174e-01] [4.43226044e-02 1.79735214e-01 8.11635826e-01] [9.55677396e-01 1.79735214e-01 6.88364174e-01] [4.55677396e-01 3.20264786e-01 1.88364174e-01] [5.44322604e-01 3.20264786e-01 3.11635826e-01] [9.55677396e-01 8.20264786e-01 1.88364174e-01] [4.43226044e-02 8.20264786e-01 3.11635826e-01] [4.48458257e-01 4.08450319e-01 6.74688026e-01] [5.51541743e-01 4.08450319e-01 8.25311974e-01] [9.48458257e-01 9.08450319e-01 6.74688026e-01] [5.15417435e-02 9.08450319e-01 8.25311974e-01] [5.51541743e-01 5.91549681e-01 3.25311974e-01] [4.48458257e-01 5.91549681e-01 1.74688026e-01] [5.15417435e-02 9.15496810e-02 3.25311974e-01] [9.48458257e-01 9.15496810e-02 1.74688026e-01] [3.25372380e-01 5.90565699e-01 5.10915749e-01] [6.74627620e-01 5.90565699e-01 9.89084251e-01] [8.25372380e-01 9.05656992e-02 5.10915749e-01] [1.74627620e-01 9.05656992e-02 9.89084251e-01] [6.74627620e-01 4.09434301e-01 4.89084251e-01] [3.25372380e-01 4.09434301e-01 1.09157492e-02] [1.74627620e-01 9.09434301e-01 4.89084251e-01] [8.25372380e-01 9.09434301e-01 1.09157492e-02] [4.76757937e-01 5.36434138e-01 7.70100933e-01] [5.23242063e-01 5.36434138e-01 7.29899067e-01] [9.76757937e-01 3.64341383e-02 7.70100933e-01] [2.32420630e-02 3.64341383e-02 7.29899067e-01] [5.23242063e-01 4.63565862e-01 2.29899067e-01] [4.76757937e-01 4.63565862e-01 2.70100933e-01] [2.32420630e-02 9.63565862e-01 2.29899067e-01] [9.76757937e-01 9.63565862e-01 2.70100933e-01] [4.63518431e-01 6.53856971e-01 7.29219421e-01] [5.36481569e-01 6.53856971e-01 7.70780579e-01] [9.63518431e-01 1.53856971e-01 7.29219421e-01] [3.64815694e-02 1.53856971e-01 7.70780579e-01] [5.36481569e-01 3.46143029e-01 2.70780579e-01] [4.63518431e-01 3.46143029e-01 2.29219421e-01] [3.64815694e-02 8.46143029e-01 2.70780579e-01] [9.63518431e-01 8.46143029e-01 2.29219421e-01] [2.53890140e-01 2.27897270e-01 2.25076372e-01] [7.46109860e-01 2.27897270e-01 2.74923628e-01] [7.53890140e-01 7.27897270e-01 2.25076372e-01] [2.46109860e-01 7.27897270e-01 2.74923628e-01] [7.46109860e-01 7.72102730e-01 7.74923628e-01] [2.53890140e-01 7.72102730e-01 7.25076372e-01] [2.46109860e-01 2.72102730e-01 7.74923628e-01] [7.53890140e-01 2.72102730e-01 7.25076372e-01] [3.17671554e-01 7.40002465e-01 3.69988631e-01] [6.82328446e-01 7.40002465e-01 1.30011369e-01] [8.17671554e-01 2.40002465e-01 3.69988631e-01] [1.82328446e-01 2.40002465e-01 1.30011369e-01] [6.82328446e-01 2.59997535e-01 6.30011369e-01] [3.17671554e-01 2.59997535e-01 8.69988631e-01] [1.82328446e-01 7.59997535e-01 6.30011369e-01] [8.17671554e-01 7.59997535e-01 8.69988631e-01] [3.10392261e-01 5.47366398e-01 4.14674508e-01] [6.89607739e-01 5.47366398e-01 8.53254917e-02] [8.10392261e-01 4.73663983e-02 4.14674508e-01] [1.89607739e-01 4.73663983e-02 8.53254917e-02] [6.89607739e-01 4.52633602e-01 5.85325492e-01] [3.10392261e-01 4.52633602e-01 9.14674508e-01] [1.89607739e-01 9.52633602e-01 5.85325492e-01] [8.10392261e-01 9.52633602e-01 9.14674508e-01] [7.78523381e-01 1.25405564e-01 5.12309424e-01] [2.21476619e-01 1.25405564e-01 9.87690576e-01] [2.78523381e-01 6.25405564e-01 5.12309424e-01] [7.21476619e-01 6.25405564e-01 9.87690576e-01] [2.21476619e-01 8.74594436e-01 4.87690576e-01] [7.78523381e-01 8.74594436e-01 1.23094242e-02] [7.21476619e-01 3.74594436e-01 4.87690576e-01] [2.78523381e-01 3.74594436e-01 1.23094242e-02] [3.31935972e-01 7.45230260e-01 3.52294189e-01] [6.68064028e-01 7.45230260e-01 1.47705811e-01] [8.31935972e-01 2.45230260e-01 3.52294189e-01] [1.68064028e-01 2.45230260e-01 1.47705811e-01] [6.68064028e-01 2.54769740e-01 6.47705811e-01] [3.31935972e-01 2.54769740e-01 8.52294189e-01] [1.68064028e-01 7.54769740e-01 6.47705811e-01] [8.31935972e-01 7.54769740e-01 8.52294189e-01] [9.07562344e-01 2.42969492e-01 6.78816829e-01] [9.24376562e-02 2.42969492e-01 8.21183171e-01] [4.07562344e-01 7.42969492e-01 6.78816829e-01] [5.92437656e-01 7.42969492e-01 8.21183171e-01] [9.24376562e-02 7.57030508e-01 3.21183171e-01] [9.07562344e-01 7.57030508e-01 1.78816829e-01] [5.92437656e-01 2.57030508e-01 3.21183171e-01] [4.07562344e-01 2.57030508e-01 1.78816829e-01] [4.39318727e-01 6.13668039e-01 8.34810374e-01] [5.60681273e-01 6.13668039e-01 6.65189626e-01] [9.39318727e-01 1.13668039e-01 8.34810374e-01] [6.06812732e-02 1.13668039e-01 6.65189626e-01] [5.60681273e-01 3.86331961e-01 1.65189626e-01] [4.39318727e-01 3.86331961e-01 3.34810374e-01] [6.06812732e-02 8.86331961e-01 1.65189626e-01] [9.39318727e-01 8.86331961e-01 3.34810374e-01] [6.62144020e-02 6.84299265e-01 1.06683183e-01] [9.33785598e-01 6.84299265e-01 3.93316817e-01] [5.66214402e-01 1.84299265e-01 1.06683183e-01] [4.33785598e-01 1.84299265e-01 3.93316817e-01] [9.33785598e-01 3.15700735e-01 8.93316817e-01] [6.62144020e-02 3.15700735e-01 6.06683183e-01] [4.33785598e-01 8.15700735e-01 8.93316817e-01] [5.66214402e-01 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2.21625575e-01 8.25757441e-01] [7.70074800e-01 2.21625575e-01 6.74242559e-01] [7.29925200e-01 7.21625575e-01 8.25757441e-01] [2.70074800e-01 7.21625575e-01 6.74242559e-01] [4.84347598e-01 2.92459025e-01 7.69956872e-01] [5.15652402e-01 2.92459025e-01 7.30043128e-01] [9.84347598e-01 7.92459025e-01 7.69956872e-01] [1.56524017e-02 7.92459025e-01 7.30043128e-01] [5.15652402e-01 7.07540975e-01 2.30043128e-01] [4.84347598e-01 7.07540975e-01 2.69956872e-01] [1.56524017e-02 2.07540975e-01 2.30043128e-01] [9.84347598e-01 2.07540975e-01 2.69956872e-01]] cellpar = Cell([[33.687317002810595, -1.9893435727770618e-16, 18.088533466398754], [-6.053853780694738e-17, 3.5358300985372564, 2.898866262288121e-17], [-21.087798764967943, 1.5625413181745839e-16, -8.892904932319471]]) forces = [[ 8.49287278e-11 -2.84498556e-10 -1.09812390e-09] [-8.49287278e-11 -2.84498556e-10 1.09812390e-09] [ 8.49287278e-11 -2.84498556e-10 -1.09812390e-09] [-8.49287278e-11 -2.84498556e-10 1.09812390e-09] [-8.49287278e-11 2.84498556e-10 1.09812390e-09] [ 8.49287278e-11 2.84498556e-10 -1.09812390e-09] [-8.49287278e-11 2.84498556e-10 1.09812390e-09] [ 8.49287278e-11 2.84498556e-10 -1.09812390e-09] [ 7.43465195e-10 2.11016798e-09 8.48413121e-10] [-7.43465195e-10 2.11016798e-09 -8.48413121e-10] [ 7.43465195e-10 2.11016798e-09 8.48413121e-10] [-7.43465195e-10 2.11016798e-09 -8.48413121e-10] [-7.43465195e-10 -2.11016798e-09 -8.48413121e-10] [ 7.43465195e-10 -2.11016798e-09 8.48413121e-10] [-7.43465195e-10 -2.11016798e-09 -8.48413121e-10] [ 7.43465195e-10 -2.11016798e-09 8.48413121e-10] [ 2.97764110e-10 -1.67271754e-09 -8.79226583e-10] [-2.97764110e-10 -1.67271754e-09 8.79226583e-10] [ 2.97764110e-10 -1.67271754e-09 -8.79226583e-10] [-2.97764110e-10 -1.67271754e-09 8.79226583e-10] [-2.97764110e-10 1.67271754e-09 8.79226583e-10] [ 2.97764110e-10 1.67271754e-09 -8.79226583e-10] [-2.97764110e-10 1.67271754e-09 8.79226583e-10] [ 2.97764110e-10 1.67271754e-09 -8.79226583e-10] [-1.87135814e-09 1.96220211e-09 1.60668612e-09] [ 1.87135814e-09 1.96220211e-09 -1.60668612e-09] [-1.87135814e-09 1.96220211e-09 1.60668612e-09] [ 1.87135814e-09 1.96220211e-09 -1.60668612e-09] [ 1.87135814e-09 -1.96220211e-09 -1.60668612e-09] [-1.87135814e-09 -1.96220211e-09 1.60668612e-09] [ 1.87135814e-09 -1.96220211e-09 -1.60668612e-09] [-1.87135814e-09 -1.96220211e-09 1.60668612e-09] [ 9.63588556e-10 -1.89607104e-10 -1.21287460e-09] [-9.63588556e-10 -1.89607104e-10 1.21287460e-09] [ 9.63588556e-10 -1.89607104e-10 -1.21287460e-09] [-9.63588556e-10 -1.89607104e-10 1.21287460e-09] [-9.63588556e-10 1.89607104e-10 1.21287460e-09] [ 9.63588556e-10 1.89607104e-10 -1.21287460e-09] [-9.63588556e-10 1.89607104e-10 1.21287460e-09] [ 9.63588556e-10 1.89607104e-10 -1.21287460e-09] [-1.27951235e-09 -1.49286224e-09 -6.55993082e-10] [ 1.27951235e-09 -1.49286224e-09 6.55993082e-10] [-1.27951235e-09 -1.49286224e-09 -6.55993082e-10] [ 1.27951235e-09 -1.49286224e-09 6.55993082e-10] [ 1.27951235e-09 1.49286224e-09 6.55993082e-10] 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3.15859589e-10] [ 3.44312721e-10 4.85079248e-10 -3.15859589e-10] [ 3.44312721e-10 -4.85079248e-10 -3.15859589e-10] [-3.44312721e-10 -4.85079248e-10 3.15859589e-10] [ 3.44312721e-10 -4.85079248e-10 -3.15859589e-10] [-3.44312721e-10 -4.85079248e-10 3.15859589e-10] [-1.15117398e-09 3.27787270e-09 -1.94779783e-09] [ 1.15117398e-09 3.27787270e-09 1.94779783e-09] [-1.15117398e-09 3.27787270e-09 -1.94779783e-09] [ 1.15117398e-09 3.27787270e-09 1.94779783e-09] [ 1.15117398e-09 -3.27787270e-09 1.94779783e-09] [-1.15117398e-09 -3.27787270e-09 -1.94779783e-09] [ 1.15117398e-09 -3.27787270e-09 1.94779783e-09] [-1.15117398e-09 -3.27787270e-09 -1.94779783e-09] [-1.10852456e-09 1.48761100e-09 -2.23003479e-09] [ 1.10852456e-09 1.48761100e-09 2.23003479e-09] [-1.10852456e-09 1.48761100e-09 -2.23003479e-09] [ 1.10852456e-09 1.48761100e-09 2.23003479e-09] [ 1.10852456e-09 -1.48761100e-09 2.23003479e-09] [-1.10852456e-09 -1.48761100e-09 -2.23003479e-09] [ 1.10852456e-09 -1.48761100e-09 2.23003479e-09] [-1.10852456e-09 -1.48761100e-09 -2.23003479e-09] [ 4.71298939e-10 -5.52052834e-10 -5.55155662e-10] [-4.71298939e-10 -5.52052834e-10 5.55155662e-10] [ 4.71298939e-10 -5.52052834e-10 -5.55155662e-10] [-4.71298939e-10 -5.52052834e-10 5.55155662e-10] [-4.71298939e-10 5.52052834e-10 5.55155662e-10] [ 4.71298939e-10 5.52052834e-10 -5.55155662e-10] [-4.71298939e-10 5.52052834e-10 5.55155662e-10] [ 4.71298939e-10 5.52052834e-10 -5.55155662e-10] [ 7.19434593e-10 -7.46246716e-10 9.22811692e-10] [-7.19434593e-10 -7.46246716e-10 -9.22811692e-10] [ 7.19434593e-10 -7.46246716e-10 9.22811692e-10] [-7.19434593e-10 -7.46246716e-10 -9.22811692e-10] [-7.19434593e-10 7.46246716e-10 -9.22811692e-10] [ 7.19434593e-10 7.46246716e-10 9.22811692e-10] [-7.19434593e-10 7.46246716e-10 -9.22811692e-10] [ 7.19434593e-10 7.46246716e-10 9.22811692e-10] [ 3.61467445e-10 8.84456401e-10 5.98936995e-11] [-3.61467445e-10 8.84456401e-10 -5.98936995e-11] [ 3.61467445e-10 8.84456401e-10 5.98936995e-11] [-3.61467445e-10 8.84456401e-10 -5.98936995e-11] [-3.61467445e-10 -8.84456401e-10 -5.98936995e-11] [ 3.61467445e-10 -8.84456401e-10 5.98936995e-11] [-3.61467445e-10 -8.84456401e-10 -5.98936995e-11] [ 3.61467445e-10 -8.84456401e-10 5.98936995e-11] [-7.38658347e-11 -6.07378121e-09 -4.68556251e-10] [ 7.38658347e-11 -6.07378121e-09 4.68556251e-10] [-7.38658347e-11 -6.07378121e-09 -4.68556251e-10] [ 7.38658347e-11 -6.07378121e-09 4.68556251e-10] [ 7.38658347e-11 6.07378121e-09 4.68556251e-10] [-7.38658347e-11 6.07378121e-09 -4.68556251e-10] [ 7.38658347e-11 6.07378121e-09 4.68556251e-10] [-7.38658347e-11 6.07378121e-09 -4.68556251e-10] [ 1.63596739e-11 2.82639486e-10 7.96713209e-10] [-1.63596739e-11 2.82639486e-10 -7.96713209e-10] [ 1.63596739e-11 2.82639486e-10 7.96713209e-10] [-1.63596739e-11 2.82639486e-10 -7.96713209e-10] [-1.63596739e-11 -2.82639486e-10 -7.96713209e-10] [ 1.63596739e-11 -2.82639486e-10 7.96713209e-10] [-1.63596739e-11 -2.82639486e-10 -7.96713209e-10] [ 1.63596739e-11 -2.82639486e-10 7.96713209e-10] [-8.87146645e-11 -2.64706691e-10 -7.51121160e-11] [ 8.87146645e-11 -2.64706691e-10 7.51121160e-11] [-8.87146645e-11 -2.64706691e-10 -7.51121160e-11] [ 8.87146645e-11 -2.64706691e-10 7.51121160e-11] [ 8.87146645e-11 2.64706691e-10 7.51121160e-11] [-8.87146645e-11 2.64706691e-10 -7.51121160e-11] [ 8.87146645e-11 2.64706691e-10 7.51121160e-11] [-8.87146645e-11 2.64706691e-10 -7.51121160e-11]] stress = [-3.22645096e-10 -1.29062745e-10 -5.31411698e-11 -4.20735492e-28 -2.63244391e-12 -5.57896190e-27] energy per atom = -42.129584477286606 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0