element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A2B9C7D6_oP96_29_2a_9a_7a_6a Parameter names: ['a', 'b/a', 'c/a', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.4777', '0.48250067', '0.63273863', '0.38214454', '0.42077679', '0.79223616', '0.29175578', '0.14075503', '0.71105448', '0.2552847', '0.87234731', '0.64311089', '0.37167733', '0.94247643', '0.61113106', '0.16806565', '0.06750942', '0.79592133', '0.19625557', '0.3119476', '0.81897236', '0.40926348', '0.25057459', '0.61301248', '0.45355737', '0.67182701', '0.80610197', '0.42445227', '0.59335759', '0.62675437', '0.35611989', '0.26779169', '0.97548041', '0.36817499', '0.5167266', '0.0028907454', '0.21409592', '0.17786711', '0.78213641', '0.64389565', '0.33667545', '0.81685464', '0.95931612', '0.042618012', '0.025152511', '0.36253208', '0.40354761', '0.9330822', '0.42478102', '0.57238611', '0.73710353', '0.36143001', '0.27459483', '0.69708468', '0.3054041', '0.97607023', '0.64268861', '0.88011821', '0.0087211178', '0.97451443', '0.99883049', '0.92570227', '0.10926373', '0.00013068089', '0.20040546', '0.99058662', '0.63291396', '0.4712925', '0.90863547', '0.61033222', '0.17346851', '0.84121094', '0.68937009', '0.36917763', '0.70011996'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[3.8214454e-01 4.2077679e-01 7.9223616e-01] [2.9175578e-01 1.4075503e-01 7.1105448e-01] [2.5528470e-01 8.7234731e-01 6.4311089e-01] [3.7167733e-01 9.4247643e-01 6.1113106e-01] [1.6806565e-01 6.7509420e-02 7.9592133e-01] [1.9625557e-01 3.1194760e-01 8.1897236e-01] [4.0926348e-01 2.5057459e-01 6.1301248e-01] [4.5355737e-01 6.7182701e-01 8.0610197e-01] [4.2445227e-01 5.9335759e-01 6.2675437e-01] [3.5611989e-01 2.6779169e-01 9.7548041e-01] [3.6817499e-01 5.1672660e-01 2.8907454e-03] [2.1409592e-01 1.7786711e-01 7.8213641e-01] [6.4389565e-01 3.3667545e-01 8.1685464e-01] [9.5931612e-01 4.2618012e-02 2.5152511e-02] [3.6253208e-01 4.0354761e-01 9.3308220e-01] [4.2478102e-01 5.7238611e-01 7.3710353e-01] [3.6143001e-01 2.7459483e-01 6.9708468e-01] [3.0540410e-01 9.7607023e-01 6.4268861e-01] [8.8011821e-01 8.7211178e-03 9.7451443e-01] [9.9883049e-01 9.2570227e-01 1.0926373e-01] [1.3068089e-04 2.0040546e-01 9.9058662e-01] [6.3291396e-01 4.7129250e-01 9.0863547e-01] [6.1033222e-01 1.7346851e-01 8.4121094e-01] [6.8937009e-01 3.6917763e-01 7.0011996e-01]] spacegroup = 29 cell = [[14.4777, 0, 0], [0, 6.9855, 0], [0, 0, 9.1606]] ========================================= Step Time Energy fmax BFGS: 0 10:37:16 -512.751116 114.5368 BFGS: 1 10:37:16 -603.858294 59.4043 BFGS: 2 10:37:17 -633.013022 35.6665 BFGS: 3 10:37:17 -644.662867 38.8698 BFGS: 4 10:37:17 -651.557417 47.9494 BFGS: 5 10:37:17 -654.760554 23.2183 BFGS: 6 10:37:17 -668.840061 13.9926 BFGS: 7 10:37:18 -662.895767 51.8081 BFGS: 8 10:37:18 -661.997076 25.9246 BFGS: 9 10:37:18 -667.833211 23.5188 BFGS: 10 10:37:18 -669.738553 38.3495 BFGS: 11 10:37:18 -663.231592 61.2605 BFGS: 12 10:37:18 -664.475821 42.6588 BFGS: 13 10:37:18 -673.855102 30.0387 BFGS: 14 10:37:19 -679.682046 16.9277 BFGS: 15 10:37:19 -685.808072 17.0306 BFGS: 16 10:37:19 -691.233157 15.2316 BFGS: 17 10:37:19 -695.788635 20.3670 BFGS: 18 10:37:19 -701.991170 14.7888 BFGS: 19 10:37:20 -704.566123 26.9366 BFGS: 20 10:37:20 -711.074794 18.0331 BFGS: 21 10:37:20 -717.546538 16.3948 BFGS: 22 10:37:20 -723.740565 16.7615 BFGS: 23 10:37:20 -729.197953 20.7393 BFGS: 24 10:37:21 -737.684933 17.7517 BFGS: 25 10:37:21 -746.094905 15.9391 BFGS: 26 10:37:21 -754.641099 13.4428 BFGS: 27 10:37:21 -764.183343 15.9437 BFGS: 28 10:37:21 -774.327173 18.2533 BFGS: 29 10:37:21 -784.345296 29.6475 BFGS: 30 10:37:21 -793.525046 44.0165 BFGS: 31 10:37:22 -801.838330 57.7961 BFGS: 32 10:37:22 -809.515647 67.5904 BFGS: 33 10:37:22 -816.623985 76.5397 BFGS: 34 10:37:22 -822.584535 72.2071 BFGS: 35 10:37:22 -827.955139 73.3112 BFGS: 36 10:37:22 -832.706786 60.5593 BFGS: 37 10:37:22 -837.383819 60.3783 BFGS: 38 10:37:22 -842.102633 65.5051 BFGS: 39 10:37:22 -847.407926 65.8485 BFGS: 40 10:37:23 -852.757682 57.3878 BFGS: 41 10:37:23 -858.709462 53.5681 BFGS: 42 10:37:23 -864.833038 52.6271 BFGS: 43 10:37:23 -871.117168 59.9099 BFGS: 44 10:37:23 -877.720939 65.7261 BFGS: 45 10:37:23 -884.285801 77.1418 BFGS: 46 10:37:24 -891.710401 70.5530 BFGS: 47 10:37:24 -900.186644 67.3199 BFGS: 48 10:37:24 -908.631964 62.3011 BFGS: 49 10:37:24 -917.367292 53.2662 BFGS: 50 10:37:24 -925.472222 53.2451 BFGS: 51 10:37:24 -933.522967 48.5148 BFGS: 52 10:37:24 -941.103485 43.7899 BFGS: 53 10:37:25 -948.751593 40.6107 BFGS: 54 10:37:25 -956.390387 41.7931 BFGS: 55 10:37:25 -963.563525 35.5901 BFGS: 56 10:37:25 -970.319388 34.5813 BFGS: 57 10:37:25 -976.761810 30.5656 BFGS: 58 10:37:25 -983.087214 27.9105 BFGS: 59 10:37:25 -989.172829 24.3183 BFGS: 60 10:37:26 -995.369684 22.3169 BFGS: 61 10:37:26 -1001.427157 18.9914 BFGS: 62 10:37:26 -1007.604193 19.2040 BFGS: 63 10:37:26 -1013.783861 21.1205 BFGS: 64 10:37:26 -1019.863344 22.2283 BFGS: 65 10:37:26 -1025.899923 24.0934 BFGS: 66 10:37:26 -1031.779778 25.5409 BFGS: 67 10:37:27 -1037.777842 27.2128 BFGS: 68 10:37:27 -1043.786236 28.9862 BFGS: 69 10:37:27 -1049.797359 30.5983 BFGS: 70 10:37:27 -1055.793456 35.6967 BFGS: 71 10:37:27 -1061.743699 44.4056 BFGS: 72 10:37:27 -1067.681066 53.7630 BFGS: 73 10:37:27 -1073.614813 63.8651 BFGS: 74 10:37:28 -1079.545890 74.4553 BFGS: 75 10:37:28 -1085.421523 84.7077 BFGS: 76 10:37:28 -1091.166396 96.1537 BFGS: 77 10:37:28 -1096.815050 100.5616 BFGS: 78 10:37:28 -1102.159794 112.5053 BFGS: 79 10:37:28 -1107.757457 113.9256 BFGS: 80 10:37:28 -1113.329511 119.7787 BFGS: 81 10:37:28 -1119.036910 122.8087 BFGS: 82 10:37:29 -1124.858057 124.2455 BFGS: 83 10:37:29 -1130.681659 125.4778 BFGS: 84 10:37:29 -1136.660923 125.4097 BFGS: 85 10:37:29 -1142.587154 122.2690 BFGS: 86 10:37:29 -1148.584844 124.8208 BFGS: 87 10:37:29 -1154.626781 122.3329 BFGS: 88 10:37:29 -1160.680523 119.8329 BFGS: 89 10:37:29 -1166.812521 117.0800 BFGS: 90 10:37:30 -1172.887316 111.5779 BFGS: 91 10:37:30 -1178.964472 106.4254 BFGS: 92 10:37:30 -1184.881588 99.0515 BFGS: 93 10:37:30 -1190.773338 92.4664 BFGS: 94 10:37:30 -1196.320551 84.1834 BFGS: 95 10:37:30 -1202.044101 78.6381 BFGS: 96 10:37:30 -1207.423350 71.3245 BFGS: 97 10:37:30 -1212.990710 67.4489 BFGS: 98 10:37:30 -1218.737714 65.8205 BFGS: 99 10:37:31 -1224.530466 68.7285 BFGS: 100 10:37:31 -1229.688812 75.1140 BFGS: 101 10:37:31 -1236.739930 74.8905 BFGS: 102 10:37:31 -1243.502560 77.0817 BFGS: 103 10:37:31 -1250.360198 75.4626 BFGS: 104 10:37:31 -1256.914410 76.5494 BFGS: 105 10:37:31 -1263.614633 74.3478 BFGS: 106 10:37:31 -1270.159139 74.2197 BFGS: 107 10:37:32 -1276.685702 72.8818 BFGS: 108 10:37:32 -1283.088150 72.2516 BFGS: 109 10:37:32 -1289.531990 70.8450 BFGS: 110 10:37:32 -1295.924882 69.7190 BFGS: 111 10:37:32 -1302.388260 67.7969 BFGS: 112 10:37:32 -1308.873149 66.1443 BFGS: 113 10:37:32 -1315.421052 63.7481 BFGS: 114 10:37:32 -1321.971665 61.4755 BFGS: 115 10:37:33 -1328.553369 58.8277 BFGS: 116 10:37:33 -1335.062203 55.9967 BFGS: 117 10:37:33 -1341.633678 53.1508 BFGS: 118 10:37:33 -1348.111079 50.0359 BFGS: 119 10:37:33 -1354.615325 46.9971 BFGS: 120 10:37:33 -1361.102840 47.2603 BFGS: 121 10:37:33 -1367.559823 47.9059 BFGS: 122 10:37:34 -1374.073780 48.3391 BFGS: 123 10:37:34 -1380.516197 48.6878 BFGS: 124 10:37:34 -1386.996218 48.6643 BFGS: 125 10:37:34 -1393.399616 48.6627 BFGS: 126 10:37:34 -1399.711599 48.4071 BFGS: 127 10:37:34 -1406.022355 50.0422 BFGS: 128 10:37:34 -1412.117893 52.4594 BFGS: 129 10:37:34 -1418.372136 54.3644 BFGS: 130 10:37:35 -1424.369499 56.2214 BFGS: 131 10:37:35 -1430.563903 57.7213 BFGS: 132 10:37:35 -1436.705115 58.7239 BFGS: 133 10:37:35 -1442.955399 59.7176 BFGS: 134 10:37:35 -1449.249877 60.1289 BFGS: 135 10:37:35 -1455.619441 60.7207 BFGS: 136 10:37:35 -1462.037984 60.7830 BFGS: 137 10:37:35 -1468.514109 60.8741 BFGS: 138 10:37:35 -1474.966235 60.7368 BFGS: 139 10:37:36 -1481.410091 60.3195 BFGS: 140 10:37:36 -1487.728866 60.2027 BFGS: 141 10:37:36 -1493.954532 59.0416 BFGS: 142 10:37:36 -1499.953807 58.8900 BFGS: 143 10:37:36 -1506.815855 57.9876 BFGS: 144 10:37:36 -1513.383708 56.8188 BFGS: 145 10:37:36 -1520.054333 56.0105 BFGS: 146 10:37:36 -1527.053634 55.3432 BFGS: 147 10:37:36 -1533.973360 55.8099 BFGS: 148 10:37:37 -1540.938675 54.2844 BFGS: 149 10:37:37 -1548.032401 55.0347 BFGS: 150 10:37:37 -1554.975527 56.2930 BFGS: 151 10:37:37 -1562.293029 58.9772 BFGS: 152 10:37:37 -1569.165130 60.5947 BFGS: 153 10:37:37 -1576.067766 62.1473 BFGS: 154 10:37:37 -1586.083645 60.9097 BFGS: 155 10:37:37 -1593.351285 61.1932 BFGS: 156 10:37:37 -1600.853717 59.1947 BFGS: 157 10:37:38 -1608.010110 57.6662 BFGS: 158 10:37:38 -1615.167176 55.8263 BFGS: 159 10:37:38 -1622.201810 54.3410 BFGS: 160 10:37:38 -1629.061202 52.8082 BFGS: 161 10:37:38 -1635.860363 51.7248 BFGS: 162 10:37:39 -1642.538700 49.5111 BFGS: 163 10:37:39 -1649.124425 48.6298 BFGS: 164 10:37:39 -1655.764937 46.4828 BFGS: 165 10:37:39 -1662.218655 45.1092 BFGS: 166 10:37:39 -1668.813361 43.7151 BFGS: 167 10:37:40 -1675.215311 41.6292 BFGS: 168 10:37:40 -1681.587714 40.5945 BFGS: 169 10:37:40 -1687.907366 38.7485 BFGS: 170 10:37:40 -1694.084618 38.7715 BFGS: 171 10:37:40 -1700.219195 38.8883 BFGS: 172 10:37:41 -1706.242899 39.1633 BFGS: 173 10:37:41 -1712.067946 39.8253 BFGS: 174 10:37:41 -1717.908279 39.9631 BFGS: 175 10:37:41 -1723.379772 40.3155 BFGS: 176 10:37:41 -1728.857686 40.8923 BFGS: 177 10:37:41 -1734.085970 41.0614 BFGS: 178 10:37:42 -1739.148585 41.5444 BFGS: 179 10:37:42 -1744.099762 42.0346 BFGS: 180 10:37:42 -1748.710576 42.0047 BFGS: 181 10:37:42 -1753.178181 42.7992 BFGS: 182 10:37:42 -1757.254966 42.4162 BFGS: 183 10:37:43 -1761.186232 43.1714 BFGS: 184 10:37:43 -1764.871047 42.8604 BFGS: 185 10:37:43 -1768.505803 43.4470 BFGS: 186 10:37:43 -1772.038809 43.4071 BFGS: 187 10:37:43 -1775.567671 43.7300 BFGS: 188 10:37:44 -1779.086776 43.9423 BFGS: 189 10:37:44 -1782.605425 44.1862 BFGS: 190 10:37:44 -1786.132295 44.4371 BFGS: 191 10:37:44 -1789.654163 44.6608 BFGS: 192 10:37:44 -1793.184346 44.8822 BFGS: 193 10:37:44 -1796.700064 45.0736 BFGS: 194 10:37:44 -1800.225919 45.2467 BFGS: 195 10:37:44 -1803.717484 45.4062 BFGS: 196 10:37:44 -1807.213182 45.4786 BFGS: 197 10:37:45 -1810.668533 45.6025 BFGS: 198 10:37:45 -1814.114534 45.5964 BFGS: 199 10:37:45 -1817.530747 45.6647 BFGS: 200 10:37:45 -1820.926484 45.6582 BFGS: 201 10:37:45 -1824.306594 45.7981 BFGS: 202 10:37:45 -1827.673094 47.3008 BFGS: 203 10:37:45 -1831.022419 48.7824 BFGS: 204 10:37:45 -1834.357992 50.2839 BFGS: 205 10:37:45 -1837.668090 51.5197 BFGS: 206 10:37:45 -1840.946277 52.7378 BFGS: 207 10:37:46 -1844.183668 53.6748 BFGS: 208 10:37:46 -1847.377712 54.5168 BFGS: 209 10:37:46 -1850.542870 55.2710 BFGS: 210 10:37:46 -1853.679418 55.8640 BFGS: 211 10:37:46 -1856.813111 56.5309 BFGS: 212 10:37:46 -1859.932238 56.9391 BFGS: 213 10:37:46 -1863.048767 57.4650 BFGS: 214 10:37:46 -1866.141961 57.6077 BFGS: 215 10:37:46 -1869.212910 57.9105 BFGS: 216 10:37:46 -1872.241846 57.7240 BFGS: 217 10:37:46 -1875.236881 57.7811 BFGS: 218 10:37:47 -1878.197479 57.4593 BFGS: 219 10:37:47 -1881.134342 57.2971 BFGS: 220 10:37:47 -1884.060813 57.1092 BFGS: 221 10:37:47 -1886.977504 56.8317 BFGS: 222 10:37:47 -1889.904939 56.7361 BFGS: 223 10:37:47 -1892.837777 56.4845 BFGS: 224 10:37:47 -1895.786974 56.3752 BFGS: 225 10:37:48 -1898.750118 56.1599 BFGS: 226 10:37:48 -1901.721906 56.0024 BFGS: 227 10:37:48 -1905.098068 54.3452 BFGS: 228 10:37:48 -1908.391261 53.6917 BFGS: 229 10:37:48 -1912.856026 54.7597 BFGS: 230 10:37:48 -1917.261291 55.4076 BFGS: 231 10:37:48 -1923.754677 52.8674 BFGS: 232 10:37:48 -1930.212942 50.7167 BFGS: 233 10:37:49 -1936.652326 48.5098 BFGS: 234 10:37:49 -1942.818458 46.1815 BFGS: 235 10:37:49 -1948.671525 45.6046 BFGS: 236 10:37:49 -1954.061215 45.4468 BFGS: 237 10:37:49 -1959.196111 44.8992 BFGS: 238 10:37:49 -1963.882219 45.1436 BFGS: 239 10:37:49 -1968.514077 44.6201 BFGS: 240 10:37:50 -1972.873178 44.6549 BFGS: 241 10:37:50 -1977.112589 44.8533 BFGS: 242 10:37:50 -1981.304611 44.5436 BFGS: 243 10:37:50 -1985.422657 44.8078 BFGS: 244 10:37:50 -1989.498531 44.8975 BFGS: 245 10:37:50 -1993.622671 44.9354 BFGS: 246 10:37:50 -1997.706495 45.0460 BFGS: 247 10:37:51 -2001.837236 45.1682 BFGS: 248 10:37:51 -2005.995217 45.0885 BFGS: 249 10:37:51 -2010.155890 45.1518 BFGS: 250 10:37:51 -2014.344595 44.9196 BFGS: 251 10:37:52 -2018.516952 44.7802 BFGS: 252 10:37:52 -2022.680502 44.4369 BFGS: 253 10:37:52 -2026.811941 43.9444 BFGS: 254 10:37:52 -2030.860517 43.5159 BFGS: 255 10:37:52 -2034.878023 42.7056 BFGS: 256 10:37:53 -2038.748473 41.8902 BFGS: 257 10:37:53 -2042.554678 41.0735 BFGS: 258 10:37:53 -2046.198136 39.6774 BFGS: 259 10:37:53 -2049.754822 39.1120 BFGS: 260 10:37:53 -2053.149428 39.4303 BFGS: 261 10:37:53 -2056.485788 39.0197 BFGS: 262 10:37:54 -2059.667705 38.9546 BFGS: 263 10:37:54 -2062.872973 38.7168 BFGS: 264 10:37:54 -2065.955790 38.3585 BFGS: 265 10:37:54 -2069.087715 38.1368 BFGS: 266 10:37:54 -2072.140466 37.7434 BFGS: 267 10:37:55 -2075.155509 37.4013 BFGS: 268 10:37:55 -2077.940594 37.6831 BFGS: 269 10:37:55 -2080.493881 38.3511 BFGS: 270 10:37:55 -2082.739928 40.6798 BFGS: 271 10:37:56 -2084.778182 41.9337 BFGS: 272 10:37:56 -2086.625249 43.2378 BFGS: 273 10:37:56 -2088.317184 43.8729 BFGS: 274 10:37:56 -2089.916202 44.5567 BFGS: 275 10:37:56 -2091.392040 44.9017 BFGS: 276 10:37:57 -2092.832072 45.1570 BFGS: 277 10:37:57 -2094.171315 45.4911 BFGS: 278 10:37:57 -2095.494490 45.3800 BFGS: 279 10:37:57 -2096.743964 45.7651 BFGS: 280 10:37:58 -2097.974541 45.5455 BFGS: 281 10:37:58 -2099.162967 45.8224 BFGS: 282 10:37:58 -2100.324761 45.5680 BFGS: 283 10:37:58 -2101.456886 45.8494 BFGS: 284 10:37:58 -2102.571061 45.5944 BFGS: 285 10:37:59 -2103.654172 45.7860 BFGS: 286 10:37:59 -2104.727292 45.5836 BFGS: 287 10:37:59 -2105.773070 45.6949 BFGS: 288 10:37:59 -2106.807358 45.5614 BFGS: 289 10:38:00 -2107.823176 45.6011 BFGS: 290 10:38:00 -2108.823524 45.4969 BFGS: 291 10:38:00 -2109.812371 45.5188 BFGS: 292 10:38:00 -2110.784262 45.4002 BFGS: 293 10:38:00 -2111.749120 45.4292 BFGS: 294 10:38:00 -2112.697331 45.3042 BFGS: 295 10:38:01 -2113.639375 45.3074 BFGS: 296 10:38:01 -2114.568273 45.2125 BFGS: 297 10:38:01 -2115.488926 45.1728 BFGS: 298 10:38:01 -2116.400440 45.1024 BFGS: 299 10:38:01 -2117.302735 45.0408 BFGS: 300 10:38:02 -2118.197834 44.9832 BFGS: 301 10:38:02 -2119.084048 44.8995 BFGS: 302 10:38:02 -2119.963998 44.8452 BFGS: 303 10:38:02 -2120.836014 44.7575 BFGS: 304 10:38:02 -2121.701718 44.6973 BFGS: 305 10:38:03 -2122.560377 44.6078 BFGS: 306 10:38:03 -2123.412594 44.5415 BFGS: 307 10:38:03 -2124.258865 44.4520 BFGS: 308 10:38:03 -2125.098763 44.3755 BFGS: 309 10:38:03 -2125.933171 44.2848 BFGS: 310 10:38:03 -2126.761961 44.2006 BFGS: 311 10:38:03 -2127.585744 44.1059 BFGS: 312 10:38:04 -2128.403851 44.0221 BFGS: 313 10:38:04 -2129.217415 43.9267 BFGS: 314 10:38:04 -2130.025551 43.8396 BFGS: 315 10:38:04 -2130.829859 43.9902 BFGS: 316 10:38:04 -2131.628963 44.1906 BFGS: 317 10:38:04 -2132.424893 44.3842 BFGS: 318 10:38:04 -2133.214893 44.5655 BFGS: 319 10:38:04 -2134.002709 44.7393 BFGS: 320 10:38:04 -2134.784690 44.9048 BFGS: 321 10:38:05 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BFGS: 2643 10:43:38 -3947.128536 0.2778 BFGS: 2644 10:43:39 -3947.128661 0.2762 BFGS: 2645 10:43:39 -3947.128785 0.2746 BFGS: 2646 10:43:39 -3947.128909 0.2730 BFGS: 2647 10:43:39 -3947.129031 0.2714 BFGS: 2648 10:43:39 -3947.129153 0.2697 BFGS: 2649 10:43:39 -3947.129275 0.2681 BFGS: 2650 10:43:40 -3947.129396 0.2665 BFGS: 2651 10:43:40 -3947.129516 0.2649 BFGS: 2652 10:43:40 -3947.129635 0.2633 BFGS: 2653 10:43:40 -3947.129754 0.2617 BFGS: 2654 10:43:40 -3947.129872 0.2601 BFGS: 2655 10:43:40 -3947.129989 0.2585 BFGS: 2656 10:43:40 -3947.130105 0.2568 BFGS: 2657 10:43:41 -3947.130221 0.2552 BFGS: 2658 10:43:41 -3947.130337 0.2536 BFGS: 2659 10:43:41 -3947.130451 0.2520 BFGS: 2660 10:43:41 -3947.130565 0.2504 BFGS: 2661 10:43:41 -3947.130678 0.2488 BFGS: 2662 10:43:41 -3947.130790 0.2471 BFGS: 2663 10:43:42 -3947.130902 0.2455 BFGS: 2664 10:43:42 -3947.131013 0.2439 BFGS: 2665 10:43:42 -3947.131124 0.2423 BFGS: 2666 10:43:42 -3947.131233 0.2406 BFGS: 2667 10:43:42 -3947.131342 0.2390 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BFGS: 2693 10:43:46 -3947.133925 0.1965 BFGS: 2694 10:43:46 -3947.134015 0.1949 BFGS: 2695 10:43:46 -3947.134104 0.1933 BFGS: 2696 10:43:46 -3947.134192 0.1917 BFGS: 2697 10:43:46 -3947.134280 0.1901 BFGS: 2698 10:43:46 -3947.134367 0.1885 BFGS: 2699 10:43:46 -3947.134453 0.1869 BFGS: 2700 10:43:47 -3947.134538 0.1852 BFGS: 2701 10:43:47 -3947.134623 0.1836 BFGS: 2702 10:43:47 -3947.134707 0.1820 BFGS: 2703 10:43:47 -3947.134790 0.1804 BFGS: 2704 10:43:47 -3947.134873 0.1788 BFGS: 2705 10:43:47 -3947.134955 0.1771 BFGS: 2706 10:43:48 -3947.135036 0.1755 BFGS: 2707 10:43:48 -3947.135116 0.1739 BFGS: 2708 10:43:48 -3947.135196 0.1723 BFGS: 2709 10:43:48 -3947.135275 0.1706 BFGS: 2710 10:43:48 -3947.135353 0.1690 BFGS: 2711 10:43:48 -3947.135431 0.1674 BFGS: 2712 10:43:49 -3947.135507 0.1658 BFGS: 2713 10:43:49 -3947.135583 0.1641 BFGS: 2714 10:43:49 -3947.135659 0.1625 BFGS: 2715 10:43:49 -3947.135733 0.1608 BFGS: 2716 10:43:49 -3947.135807 0.1592 BFGS: 2717 10:43:49 -3947.135880 0.1576 BFGS: 2718 10:43:49 -3947.135953 0.1559 BFGS: 2719 10:43:50 -3947.136024 0.1543 BFGS: 2720 10:43:50 -3947.136095 0.1526 BFGS: 2721 10:43:50 -3947.136165 0.1510 BFGS: 2722 10:43:50 -3947.136235 0.1493 BFGS: 2723 10:43:50 -3947.136303 0.1477 BFGS: 2724 10:43:50 -3947.136371 0.1460 BFGS: 2725 10:43:50 -3947.136439 0.1444 BFGS: 2726 10:43:51 -3947.136505 0.1427 BFGS: 2727 10:43:51 -3947.136571 0.1411 BFGS: 2728 10:43:51 -3947.136636 0.1394 BFGS: 2729 10:43:51 -3947.136700 0.1378 BFGS: 2730 10:43:51 -3947.136764 0.1361 BFGS: 2731 10:43:51 -3947.136826 0.1344 BFGS: 2732 10:43:51 -3947.136888 0.1328 BFGS: 2733 10:43:52 -3947.136950 0.1311 BFGS: 2734 10:43:52 -3947.137010 0.1295 BFGS: 2735 10:43:52 -3947.137070 0.1278 BFGS: 2736 10:43:52 -3947.137129 0.1261 BFGS: 2737 10:43:52 -3947.137187 0.1244 BFGS: 2738 10:43:52 -3947.137245 0.1228 BFGS: 2739 10:43:52 -3947.137301 0.1211 BFGS: 2740 10:43:53 -3947.137357 0.1194 BFGS: 2741 10:43:53 -3947.137412 0.1178 BFGS: 2742 10:43:53 -3947.137467 0.1161 BFGS: 2743 10:43:53 -3947.137521 0.1144 BFGS: 2744 10:43:53 -3947.137573 0.1127 BFGS: 2745 10:43:53 -3947.137626 0.1110 BFGS: 2746 10:43:53 -3947.137677 0.1094 BFGS: 2747 10:43:54 -3947.137728 0.1077 BFGS: 2748 10:43:54 -3947.137778 0.1060 BFGS: 2749 10:43:54 -3947.137827 0.1043 BFGS: 2750 10:43:54 -3947.137875 0.1026 BFGS: 2751 10:43:54 -3947.137922 0.1009 BFGS: 2752 10:43:54 -3947.137969 0.0993 BFGS: 2753 10:43:54 -3947.138015 0.0976 BFGS: 2754 10:43:54 -3947.138060 0.0959 BFGS: 2755 10:43:55 -3947.138105 0.0942 BFGS: 2756 10:43:55 -3947.138149 0.0925 BFGS: 2757 10:43:55 -3947.138192 0.0908 BFGS: 2758 10:43:55 -3947.138234 0.0891 BFGS: 2759 10:43:55 -3947.138275 0.0874 BFGS: 2760 10:43:55 -3947.138316 0.0857 BFGS: 2761 10:43:55 -3947.138355 0.0840 BFGS: 2762 10:43:56 -3947.138394 0.0823 BFGS: 2763 10:43:56 -3947.138433 0.0806 BFGS: 2764 10:43:56 -3947.138470 0.0789 BFGS: 2765 10:43:56 -3947.138507 0.0772 BFGS: 2766 10:43:56 -3947.138543 0.0755 BFGS: 2767 10:43:56 -3947.138578 0.0738 BFGS: 2768 10:43:56 -3947.138612 0.0721 BFGS: 2769 10:43:57 -3947.138646 0.0704 BFGS: 2770 10:43:57 -3947.138678 0.0687 BFGS: 2771 10:43:57 -3947.138710 0.0670 BFGS: 2772 10:43:57 -3947.138741 0.0653 BFGS: 2773 10:43:57 -3947.138772 0.0636 BFGS: 2774 10:43:58 -3947.138801 0.0619 BFGS: 2775 10:43:58 -3947.138830 0.0602 BFGS: 2776 10:43:58 -3947.138858 0.0585 BFGS: 2777 10:43:58 -3947.138885 0.0568 BFGS: 2778 10:43:58 -3947.138912 0.0551 BFGS: 2779 10:43:58 -3947.138937 0.0534 BFGS: 2780 10:43:59 -3947.138962 0.0516 BFGS: 2781 10:43:59 -3947.138986 0.0499 BFGS: 2782 10:43:59 -3947.139009 0.0482 BFGS: 2783 10:43:59 -3947.139032 0.0465 BFGS: 2784 10:43:59 -3947.139053 0.0448 BFGS: 2785 10:43:59 -3947.139074 0.0431 BFGS: 2786 10:43:59 -3947.139094 0.0414 BFGS: 2787 10:44:00 -3947.139113 0.0396 BFGS: 2788 10:44:00 -3947.139132 0.0379 BFGS: 2789 10:44:00 -3947.139149 0.0362 BFGS: 2790 10:44:00 -3947.139166 0.0345 BFGS: 2791 10:44:00 -3947.139182 0.0328 BFGS: 2792 10:44:00 -3947.139197 0.0310 BFGS: 2793 10:44:00 -3947.139211 0.0293 BFGS: 2794 10:44:00 -3947.139225 0.0276 BFGS: 2795 10:44:01 -3947.139238 0.0259 BFGS: 2796 10:44:01 -3947.139250 0.0242 BFGS: 2797 10:44:01 -3947.139261 0.0224 BFGS: 2798 10:44:01 -3947.139271 0.0207 BFGS: 2799 10:44:01 -3947.139280 0.0190 BFGS: 2800 10:44:01 -3947.139289 0.0173 BFGS: 2801 10:44:01 -3947.139297 0.0155 BFGS: 2802 10:44:02 -3947.139304 0.0138 BFGS: 2803 10:44:02 -3947.139310 0.0121 BFGS: 2804 10:44:02 -3947.139315 0.0104 BFGS: 2805 10:44:02 -3947.139320 0.0086 BFGS: 2806 10:44:02 -3947.139324 0.0069 BFGS: 2807 10:44:02 -3947.139327 0.0052 BFGS: 2808 10:44:02 -3947.139329 0.0035 BFGS: 2809 10:44:03 -3947.139330 0.0017 BFGS: 2810 10:44:03 -3947.139331 0.0004 BFGS: 2811 10:44:03 -3947.139331 0.0003 BFGS: 2812 10:44:03 -3947.139331 0.0002 BFGS: 2813 10:44:03 -3947.139331 0.0001 BFGS: 2814 10:44:03 -3947.139331 0.0001 BFGS: 2815 10:44:03 -3947.139331 0.0001 BFGS: 2816 10:44:04 -3947.139331 0.0001 BFGS: 2817 10:44:04 -3947.139331 0.0001 BFGS: 2818 10:44:04 -3947.139331 0.0001 BFGS: 2819 10:44:04 -3947.139331 0.0000 BFGS: 2820 10:44:04 -3947.139331 0.0000 BFGS: 2821 10:44:04 -3947.139331 0.0000 BFGS: 2822 10:44:04 -3947.139331 0.0000 BFGS: 2823 10:44:04 -3947.139331 0.0000 BFGS: 2824 10:44:05 -3947.139331 0.0000 BFGS: 2825 10:44:05 -3947.139331 0.0000 BFGS: 2826 10:44:05 -3947.139331 0.0000 BFGS: 2827 10:44:05 -3947.139331 0.0000 BFGS: 2828 10:44:05 -3947.139331 0.0000 BFGS: 2829 10:44:05 -3947.139331 0.0000 Minimization converged after 2829 steps. Maximum force component: 4.931652862287788e-09 eV/Angstrom Maximum stress component: 1.6118895493088093e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.18246457 0.51861948 0.70892249] [0.81753543 0.48138052 0.20892249] [0.68246457 0.48138052 0.70892249] [0.31753543 0.51861948 0.20892249] [0.25615731 0.62643976 0.13283156] [0.74384269 0.37356024 0.63283156] [0.75615731 0.37356024 0.13283156] [0.24384269 0.62643976 0.63283156] [0.25622814 0.04295977 0.82926253] [0.74377186 0.95704023 0.32926253] [0.75622814 0.95704023 0.82926253] [0.24377186 0.04295977 0.32926253] [0.28198759 0.0168107 0.87895685] [0.71801241 0.9831893 0.37895685] [0.78198759 0.9831893 0.87895685] [0.21801241 0.0168107 0.37895685] [0.23373414 0.4253959 0.01545965] [0.76626586 0.5746041 0.51545965] [0.73373414 0.5746041 0.01545965] [0.26626586 0.4253959 0.51545965] [0.24851227 0.81343283 0.7809145 ] [0.75148773 0.18656717 0.2809145 ] [0.74851227 0.18656717 0.7809145 ] [0.25148773 0.81343283 0.2809145 ] [0.29666395 0.79022539 0.88271551] [0.70333605 0.20977461 0.38271551] [0.79666395 0.20977461 0.88271551] [0.20333605 0.79022539 0.38271551] [0.22905749 0.94803525 0.82759397] [0.77094251 0.05196475 0.32759397] [0.72905749 0.05196475 0.82759397] [0.27094251 0.94803525 0.32759397] [0.23691777 0.58903635 0.79270265] [0.76308223 0.41096365 0.29270265] [0.73691777 0.41096365 0.79270265] [0.26308223 0.58903635 0.29270265] [0.29279183 0.9130994 0.9641563 ] [0.70720817 0.0869006 0.4641563 ] [0.79279183 0.0869006 0.9641563 ] [0.20720817 0.9130994 0.4641563 ] [0.21989336 0.77448684 0.76861903] [0.78010664 0.22551316 0.26861903] [0.71989336 0.22551316 0.76861903] [0.28010664 0.77448684 0.26861903] [0.19307505 0.54640662 0.07522441] [0.80692495 0.45359338 0.57522441] [0.69307505 0.45359338 0.07522441] [0.30692495 0.54640662 0.57522441] [0.73343721 0.87492452 0.69569102] [0.26656279 0.12507548 0.19569102] [0.23343721 0.12507548 0.69569102] [0.76656279 0.87492452 0.19569102] [0.22086727 0.39683685 0.30315479] [0.77913273 0.60316315 0.80315479] [0.72086727 0.60316315 0.30315479] [0.27913273 0.39683685 0.80315479] [0.32777581 0.10580364 0.89699612] [0.67222419 0.89419636 0.39699612] [0.82777581 0.89419636 0.89699612] [0.17222419 0.10580364 0.39699612] [0.2923352 0.89857437 0.73798339] [0.7076648 0.10142563 0.23798339] [0.7923352 0.10142563 0.73798339] [0.2076648 0.89857437 0.23798339] [0.25179512 0.74636484 0.93048568] [0.74820488 0.25363516 0.43048568] [0.75179512 0.25363516 0.93048568] [0.24820488 0.74636484 0.43048568] [0.21712881 0.30708762 0.88130666] [0.78287119 0.69291238 0.38130666] [0.71712881 0.69291238 0.88130666] [0.28287119 0.30708762 0.38130666] [0.83740768 0.39785386 0.81642925] [0.16259232 0.60214614 0.31642925] [0.33740768 0.60214614 0.81642925] [0.66259232 0.39785386 0.31642925] [0.22973812 0.22483419 0.49287393] [0.77026188 0.77516581 0.99287393] [0.72973812 0.77516581 0.49287393] [0.27026188 0.22483419 0.99287393] [0.18900543 0.57639359 0.49316242] [0.81099457 0.42360641 0.99316242] [0.68900543 0.42360641 0.49316242] [0.31099457 0.57639359 0.99316242] [0.81699985 0.98913603 0.09359183] [0.18300015 0.01086397 0.59359183] [0.31699985 0.01086397 0.09359183] [0.68300015 0.98913603 0.59359183] [0.71828532 0.94416478 0.0548172 ] [0.28171468 0.05583522 0.5548172 ] [0.21828532 0.05583522 0.0548172 ] [0.78171468 0.94416478 0.5548172 ] [0.69183805 0.18806322 0.88747652] [0.30816195 0.81193678 0.38747652] [0.19183805 0.81193678 0.88747652] [0.80816195 0.18806322 0.38747652]] cellpar = Cell([21.21539452866867, 2.491839075564224, 6.499133601553243]) forces = [[ 2.08295438e-09 -2.79873613e-09 2.07097841e-10] [-2.08295438e-09 2.79873613e-09 2.07097841e-10] [ 2.08295438e-09 2.79873613e-09 2.07097841e-10] [-2.08295438e-09 -2.79873613e-09 2.07097841e-10] [ 1.77178410e-10 -9.56735423e-10 -3.49425969e-09] [-1.77178410e-10 9.56735423e-10 -3.49425969e-09] [ 1.77178410e-10 9.56735423e-10 -3.49425969e-09] [-1.77178410e-10 -9.56735423e-10 -3.49425969e-09] [ 1.56930770e-09 -1.70512657e-09 2.99465165e-09] [-1.56930770e-09 1.70512657e-09 2.99465165e-09] [ 1.56930770e-09 1.70512657e-09 2.99465165e-09] [-1.56930770e-09 -1.70512657e-09 2.99465165e-09] [ 1.19016962e-09 1.97012814e-09 -8.13314391e-10] [-1.19016962e-09 -1.97012814e-09 -8.13314391e-10] [ 1.19016962e-09 -1.97012814e-09 -8.13314391e-10] [-1.19016962e-09 1.97012814e-09 -8.13314391e-10] [ 4.47456775e-10 -8.20788625e-10 -6.32319953e-10] [-4.47456775e-10 8.20788625e-10 -6.32319953e-10] [ 4.47456775e-10 8.20788625e-10 -6.32319953e-10] [-4.47456775e-10 -8.20788625e-10 -6.32319953e-10] [-2.28729859e-09 -1.17808236e-10 1.68322366e-10] [ 2.28729859e-09 1.17808236e-10 1.68322366e-10] [-2.28729859e-09 1.17808236e-10 1.68322366e-10] [ 2.28729859e-09 -1.17808236e-10 1.68322366e-10] [ 6.93028394e-10 -5.10775374e-10 2.51787203e-10] [-6.93028394e-10 5.10775374e-10 2.51787203e-10] [ 6.93028394e-10 5.10775374e-10 2.51787203e-10] [-6.93028394e-10 -5.10775374e-10 2.51787203e-10] [-2.71797690e-09 -3.13884800e-09 3.31240993e-10] [ 2.71797690e-09 3.13884800e-09 3.31240993e-10] [-2.71797690e-09 3.13884800e-09 3.31240993e-10] [ 2.71797690e-09 -3.13884800e-09 3.31240993e-10] [ 7.37511205e-10 -3.83302340e-10 3.72497988e-10] [-7.37511205e-10 3.83302340e-10 3.72497988e-10] [ 7.37511205e-10 3.83302340e-10 3.72497988e-10] [-7.37511205e-10 -3.83302340e-10 3.72497988e-10] [-3.13869733e-10 -2.96498195e-09 -4.02468249e-10] [ 3.13869733e-10 2.96498195e-09 -4.02468249e-10] [-3.13869733e-10 2.96498195e-09 -4.02468249e-10] [ 3.13869733e-10 -2.96498195e-09 -4.02468249e-10] [ 2.34455964e-09 1.89882163e-09 1.30131464e-09] [-2.34455964e-09 -1.89882163e-09 1.30131464e-09] [ 2.34455964e-09 -1.89882163e-09 1.30131464e-09] [-2.34455964e-09 1.89882163e-09 1.30131464e-09] [ 1.38719561e-09 4.69020354e-11 4.75959587e-10] [-1.38719561e-09 -4.69020354e-11 4.75959587e-10] [ 1.38719561e-09 -4.69020354e-11 4.75959587e-10] [-1.38719561e-09 4.69020354e-11 4.75959587e-10] [-1.37605839e-09 1.28780039e-09 -4.26991473e-10] [ 1.37605839e-09 -1.28780039e-09 -4.26991473e-10] [-1.37605839e-09 -1.28780039e-09 -4.26991473e-10] [ 1.37605839e-09 1.28780039e-09 -4.26991473e-10] [-7.27570034e-10 1.88005974e-09 5.89547564e-11] [ 7.27570034e-10 -1.88005974e-09 5.89547564e-11] [-7.27570034e-10 -1.88005974e-09 5.89547564e-11] [ 7.27570034e-10 1.88005974e-09 5.89547564e-11] [-1.27163007e-09 7.30171485e-10 -2.08787434e-09] [ 1.27163007e-09 -7.30171485e-10 -2.08787434e-09] [-1.27163007e-09 -7.30171485e-10 -2.08787434e-09] [ 1.27163007e-09 7.30171485e-10 -2.08787434e-09] [-9.21317911e-10 -9.75133593e-10 -4.61076541e-09] [ 9.21317911e-10 9.75133593e-10 -4.61076541e-09] [-9.21317911e-10 9.75133593e-10 -4.61076541e-09] [ 9.21317911e-10 -9.75133593e-10 -4.61076541e-09] [-2.15942972e-09 -6.18310620e-10 4.33097360e-10] [ 2.15942972e-09 6.18310620e-10 4.33097360e-10] [-2.15942972e-09 6.18310620e-10 4.33097360e-10] [ 2.15942972e-09 -6.18310620e-10 4.33097360e-10] [ 9.86218379e-10 9.97275772e-10 -1.96222994e-09] [-9.86218379e-10 -9.97275772e-10 -1.96222994e-09] [ 9.86218379e-10 -9.97275772e-10 -1.96222994e-09] [-9.86218379e-10 9.97275772e-10 -1.96222994e-09] [ 3.02916850e-10 1.24672191e-09 -3.80516618e-10] [-3.02916850e-10 -1.24672191e-09 -3.80516618e-10] [ 3.02916850e-10 -1.24672191e-09 -3.80516618e-10] [-3.02916850e-10 1.24672191e-09 -3.80516618e-10] [ 3.17215916e-09 8.96793147e-10 4.93165286e-09] [-3.17215916e-09 -8.96793147e-10 4.93165286e-09] [ 3.17215916e-09 -8.96793147e-10 4.93165286e-09] [-3.17215916e-09 8.96793147e-10 4.93165286e-09] [ 7.43981451e-10 3.27724428e-09 1.90331386e-09] [-7.43981451e-10 -3.27724428e-09 1.90331386e-09] [ 7.43981451e-10 -3.27724428e-09 1.90331386e-09] [-7.43981451e-10 3.27724428e-09 1.90331386e-09] [-7.24772999e-10 -2.49519118e-11 2.53814509e-10] [ 7.24772999e-10 2.49519118e-11 2.53814509e-10] [-7.24772999e-10 2.49519118e-11 2.53814509e-10] [ 7.24772999e-10 -2.49519118e-11 2.53814509e-10] [ 1.58838101e-09 -1.20861759e-09 -2.73073628e-10] [-1.58838101e-09 1.20861759e-09 -2.73073628e-10] [ 1.58838101e-09 1.20861759e-09 -2.73073628e-10] [-1.58838101e-09 -1.20861759e-09 -2.73073628e-10] [ 2.77303510e-09 -4.59409428e-09 1.40010516e-09] [-2.77303510e-09 4.59409428e-09 1.40010516e-09] [ 2.77303510e-09 4.59409428e-09 1.40010516e-09] [-2.77303510e-09 -4.59409428e-09 1.40010516e-09]] stress = [1.61188955e-10 5.76542018e-11 7.62293738e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -41.11603469337539 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0