element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A2B7C7D6_aP44_2_2i_7i_7i_6i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.2458', '1.5184147', '2.1996836', '84.0265', '83.2911', '76.651', '0.32682501', '0.21495054', '0.73895885', '0.31235387', '0.7254045', '0.72418624', '0.63594843', '0.58758582', '0.63070461', '0.64710674', '0.5820948', '0.78384372', '0.033486353', '0.8550161', '0.84377096', '0.99196618', '0.86885231', '0.64350784', '0.25001744', '0.75620793', '0.55134074', '0.25700892', '0.64749614', '0.98764036', '0.40701677', '0.81198777', '0.96251524', '0.17867919', '0.25443892', '0.84740743', '0.36600677', '0.71067946', '0.92585423', '0.16878936', '0.78164991', '0.63377007', '0.54836405', '0.61835841', '0.71134998', '0.56971221', '0.095522813', '0.73354784', '0.21674787', '0.77608159', '0.83156052', '0.2219342', '0.29641919', '0.63326621', '0.017919815', '0.39800555', '0.85130883', '0.21421155', '0.14714546', '0.9340849', '0.69047992', '0.055268947', '0.82363912', '0.3780188', '0.3359556', '0.55005816', '0.65671294', '0.031712886', '0.63752079', '0.97940723', '0.32506536', '0.62941476'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.32682501 0.21495054 0.73895885] [0.31235387 0.7254045 0.72418624] [0.63594843 0.58758582 0.63070461] [0.64710674 0.5820948 0.78384372] [0.03348635 0.8550161 0.84377096] [0.99196618 0.86885231 0.64350784] [0.25001744 0.75620793 0.55134074] [0.25700892 0.64749614 0.98764036] [0.40701677 0.81198777 0.96251524] [0.17867919 0.25443892 0.84740743] [0.36600677 0.71067946 0.92585423] [0.16878936 0.78164991 0.63377007] [0.54836405 0.61835841 0.71134998] [0.56971221 0.09552281 0.73354784] [0.21674787 0.77608159 0.83156052] [0.2219342 0.29641919 0.63326621] [0.01791981 0.39800555 0.85130883] [0.21421155 0.14714546 0.9340849 ] [0.69047992 0.05526895 0.82363912] [0.3780188 0.3359556 0.55005816] [0.65671294 0.03171289 0.63752079] [0.97940723 0.32506536 0.62941476]] spacegroup = 2 cell = [[5.2458, 0, 0], [1.8390438096326, 7.7500917385701, 0], [1.3480554632234, 0.91431813292489, 11.423554509428]] ========================================= Step Time Energy fmax BFGS: 0 18:37:21 -162.455772 16.6621 BFGS: 1 18:37:22 -169.395310 15.8859 BFGS: 2 18:37:22 -173.904151 7.3911 BFGS: 3 18:37:23 -179.405161 18.4768 BFGS: 4 18:37:24 -177.567700 19.8956 BFGS: 5 18:37:24 -179.382748 16.7939 BFGS: 6 18:37:25 -177.806607 17.2262 BFGS: 7 18:37:25 -179.774735 15.1570 BFGS: 8 18:37:26 -177.461266 15.4125 BFGS: 9 18:37:27 -180.287112 16.7100 BFGS: 10 18:37:28 -178.783135 21.7266 BFGS: 11 18:37:29 -180.918861 13.5713 BFGS: 12 18:37:29 -180.028570 14.2482 BFGS: 13 18:37:30 -181.484960 5.0016 BFGS: 14 18:37:31 -181.529377 7.4804 BFGS: 15 18:37:32 -181.948871 4.2503 BFGS: 16 18:37:32 -182.109257 2.9719 BFGS: 17 18:37:33 -182.208846 2.9192 BFGS: 18 18:37:34 -182.260296 3.9355 BFGS: 19 18:37:35 -182.384542 2.1100 BFGS: 20 18:37:35 -182.510322 4.8926 BFGS: 21 18:37:36 -182.618945 1.9080 BFGS: 22 18:37:37 -182.750365 2.1040 BFGS: 23 18:37:38 -182.920631 2.8392 BFGS: 24 18:37:38 -183.030673 3.8547 BFGS: 25 18:37:39 -183.227824 2.3476 BFGS: 26 18:37:41 -183.448315 2.0564 BFGS: 27 18:37:41 -183.595421 3.1951 BFGS: 28 18:37:42 -183.773726 5.0777 BFGS: 29 18:37:44 -183.851222 5.4554 BFGS: 30 18:37:44 -183.951038 6.0063 BFGS: 31 18:37:45 -184.063776 3.4721 BFGS: 32 18:37:46 -184.037911 7.6505 BFGS: 33 18:37:47 -184.258988 1.7069 BFGS: 34 18:37:47 -184.292349 2.0869 BFGS: 35 18:37:48 -184.363068 1.8294 BFGS: 36 18:37:49 -184.427197 1.1539 BFGS: 37 18:37:50 -184.492615 1.0591 BFGS: 38 18:37:51 -184.533280 0.9503 BFGS: 39 18:37:51 -184.560035 1.1570 BFGS: 40 18:37:52 -184.605089 0.9919 BFGS: 41 18:37:53 -184.663111 0.7836 BFGS: 42 18:37:54 -184.714607 0.6573 BFGS: 43 18:37:55 -184.759939 0.9710 BFGS: 44 18:37:55 -184.804605 1.2082 BFGS: 45 18:37:56 -184.854686 1.1859 BFGS: 46 18:37:57 -184.898639 0.8800 BFGS: 47 18:37:58 -184.937743 0.7467 BFGS: 48 18:37:59 -184.973654 0.5309 BFGS: 49 18:38:00 -184.994982 0.5748 BFGS: 50 18:38:00 -185.017165 0.5256 BFGS: 51 18:38:01 -185.036469 0.8982 BFGS: 52 18:38:02 -185.055373 0.4851 BFGS: 53 18:38:03 -185.073249 0.3606 BFGS: 54 18:38:04 -185.094811 0.4020 BFGS: 55 18:38:04 -185.111434 0.4508 BFGS: 56 18:38:05 -185.133128 0.5841 BFGS: 57 18:38:06 -185.149050 0.4167 BFGS: 58 18:38:06 -185.165013 0.5614 BFGS: 59 18:38:08 -185.169166 0.6000 BFGS: 60 18:38:09 -185.184650 0.5830 BFGS: 61 18:38:09 -185.193489 0.6969 BFGS: 62 18:38:10 -185.208749 0.4807 BFGS: 63 18:38:11 -185.225355 0.4829 BFGS: 64 18:38:12 -185.243812 0.4840 BFGS: 65 18:38:13 -185.262086 0.5089 BFGS: 66 18:38:14 -185.282188 0.4302 BFGS: 67 18:38:14 -185.297225 0.4716 BFGS: 68 18:38:16 -185.316443 0.5117 BFGS: 69 18:38:16 -185.332663 0.5535 BFGS: 70 18:38:17 -185.395332 0.5516 BFGS: 71 18:38:17 -185.417726 0.5044 BFGS: 72 18:38:18 -185.446042 0.7192 BFGS: 73 18:38:19 -185.469889 0.5658 BFGS: 74 18:38:20 -185.496613 0.4491 BFGS: 75 18:38:20 -185.555673 0.5105 BFGS: 76 18:38:21 -185.573666 0.5814 BFGS: 77 18:38:22 -185.597962 0.6663 BFGS: 78 18:38:24 -185.614858 0.6963 BFGS: 79 18:38:25 -185.637800 0.4597 BFGS: 80 18:38:26 -185.661522 0.6319 BFGS: 81 18:38:26 -185.676837 0.5651 BFGS: 82 18:38:27 -185.690339 0.4888 BFGS: 83 18:38:28 -185.700365 0.4572 BFGS: 84 18:38:29 -185.714433 0.4042 BFGS: 85 18:38:30 -185.721962 0.5097 BFGS: 86 18:38:31 -185.732838 0.4139 BFGS: 87 18:38:32 -185.752577 0.4582 BFGS: 88 18:38:33 -185.767648 0.6612 BFGS: 89 18:38:34 -185.781183 0.5883 BFGS: 90 18:38:34 -185.792027 0.6371 BFGS: 91 18:38:35 -185.808387 0.5888 BFGS: 92 18:38:36 -185.817885 0.5696 BFGS: 93 18:38:37 -185.830245 0.5447 BFGS: 94 18:38:38 -185.840566 0.5027 BFGS: 95 18:38:39 -185.850372 0.4728 BFGS: 96 18:38:40 -185.859050 0.4444 BFGS: 97 18:38:41 -185.869052 0.4011 BFGS: 98 18:38:42 -185.877087 0.3837 BFGS: 99 18:38:43 -185.885178 0.3844 BFGS: 100 18:38:43 -185.896612 0.3903 BFGS: 101 18:38:44 -185.905077 0.3917 BFGS: 102 18:38:44 -185.914212 0.3904 BFGS: 103 18:38:45 -185.923363 0.3893 BFGS: 104 18:38:46 -185.931485 0.3821 BFGS: 105 18:38:47 -185.940816 0.3724 BFGS: 106 18:38:48 -185.950088 0.3605 BFGS: 107 18:38:48 -185.959659 0.3565 BFGS: 108 18:38:49 -185.969780 0.3460 BFGS: 109 18:38:49 -185.980248 0.3368 BFGS: 110 18:38:50 -185.990109 0.3268 BFGS: 111 18:38:51 -186.001456 0.3173 BFGS: 112 18:38:52 -186.023530 0.3780 BFGS: 113 18:38:53 -186.038581 0.3497 BFGS: 114 18:38:53 -186.055706 0.3541 BFGS: 115 18:38:54 -186.068237 0.3567 BFGS: 116 18:38:55 -186.080936 0.3550 BFGS: 117 18:38:55 -186.096482 0.3534 BFGS: 118 18:38:56 -186.108616 0.3353 BFGS: 119 18:38:56 -186.119840 0.3287 BFGS: 120 18:38:57 -186.132010 0.3057 BFGS: 121 18:38:57 -186.144217 0.2980 BFGS: 122 18:38:58 -186.155842 0.2641 BFGS: 123 18:38:59 -186.170117 0.2444 BFGS: 124 18:38:59 -186.181746 0.2471 BFGS: 125 18:39:00 -186.193600 0.2517 BFGS: 126 18:39:00 -186.202862 0.2597 BFGS: 127 18:39:01 -186.215340 0.2611 BFGS: 128 18:39:01 -186.226702 0.2652 BFGS: 129 18:39:02 -186.237138 0.2661 BFGS: 130 18:39:03 -186.248103 0.2672 BFGS: 131 18:39:04 -186.260150 0.2667 BFGS: 132 18:39:05 -186.270251 0.2736 BFGS: 133 18:39:07 -186.283382 0.2801 BFGS: 134 18:39:07 -186.294622 0.2854 BFGS: 135 18:39:08 -186.306169 0.2899 BFGS: 136 18:39:09 -186.320350 0.2951 BFGS: 137 18:39:10 -186.329843 0.3421 BFGS: 138 18:39:11 -186.341871 0.3444 BFGS: 139 18:39:11 -186.352506 0.3451 BFGS: 140 18:39:12 -186.367106 0.3233 BFGS: 141 18:39:13 -186.380417 0.4954 BFGS: 142 18:39:14 -186.400195 0.3670 BFGS: 143 18:39:15 -186.421117 0.3969 BFGS: 144 18:39:16 -186.439036 0.4293 BFGS: 145 18:39:17 -186.456855 0.4148 BFGS: 146 18:39:18 -186.473607 0.4105 BFGS: 147 18:39:19 -186.487270 0.3524 BFGS: 148 18:39:20 -186.505882 0.3584 BFGS: 149 18:39:20 -186.523718 0.3633 BFGS: 150 18:39:21 -186.540040 0.3598 BFGS: 151 18:39:21 -186.557908 0.3955 BFGS: 152 18:39:22 -186.576554 0.4277 BFGS: 153 18:39:22 -186.598940 0.4601 BFGS: 154 18:39:23 -186.610812 0.3932 BFGS: 155 18:39:24 -186.628306 0.4159 BFGS: 156 18:39:25 -186.645515 0.5132 BFGS: 157 18:39:26 -186.665398 0.5287 BFGS: 158 18:39:26 -186.686395 0.5747 BFGS: 159 18:39:27 -186.709464 0.5966 BFGS: 160 18:39:27 -186.734203 0.5908 BFGS: 161 18:39:27 -186.758169 0.5688 BFGS: 162 18:39:28 -186.779603 0.5655 BFGS: 163 18:39:29 -186.811051 0.6592 BFGS: 164 18:39:30 -186.799309 0.6320 BFGS: 165 18:39:31 -186.819229 0.4804 BFGS: 166 18:39:31 -186.837496 0.6484 BFGS: 167 18:39:32 -186.875587 0.7176 BFGS: 168 18:39:33 -186.895386 0.4538 BFGS: 169 18:39:34 -186.913413 0.4364 BFGS: 170 18:39:35 -186.936829 0.8205 BFGS: 171 18:39:36 -186.955387 0.4562 BFGS: 172 18:39:37 -186.956747 0.5173 BFGS: 173 18:39:37 -186.968908 0.3447 BFGS: 174 18:39:38 -186.975586 0.3549 BFGS: 175 18:39:38 -186.981919 0.2996 BFGS: 176 18:39:39 -186.990546 0.4129 BFGS: 177 18:39:40 -186.997505 0.3488 BFGS: 178 18:39:41 -187.003370 0.3983 BFGS: 179 18:39:42 -187.009462 0.3010 BFGS: 180 18:39:43 -187.016597 0.3296 BFGS: 181 18:39:43 -187.024101 0.3714 BFGS: 182 18:39:44 -187.032437 0.4478 BFGS: 183 18:39:45 -187.041029 0.5046 BFGS: 184 18:39:46 -187.048974 0.5761 BFGS: 185 18:39:46 -187.054446 0.4057 BFGS: 186 18:39:47 -187.061132 0.3029 BFGS: 187 18:39:48 -187.067598 0.3116 BFGS: 188 18:39:49 -187.073972 0.3047 BFGS: 189 18:39:50 -187.077431 0.2573 BFGS: 190 18:39:50 -187.079758 0.2842 BFGS: 191 18:39:51 -187.084104 0.2720 BFGS: 192 18:39:52 -187.087391 0.2305 BFGS: 193 18:39:53 -187.142904 0.4039 BFGS: 194 18:39:54 -187.143859 0.4598 BFGS: 195 18:39:54 -187.146132 0.4366 BFGS: 196 18:39:55 -187.156369 0.2928 BFGS: 197 18:39:55 -187.160663 0.2867 BFGS: 198 18:39:57 -187.172641 0.2906 BFGS: 199 18:39:57 -187.176455 0.1909 BFGS: 200 18:39:59 -187.183329 0.1749 BFGS: 201 18:40:00 -187.187807 0.2126 BFGS: 202 18:40:01 -187.192173 0.2059 BFGS: 203 18:40:02 -187.194700 0.2479 BFGS: 204 18:40:02 -187.197487 0.2628 BFGS: 205 18:40:03 -187.201244 0.2647 BFGS: 206 18:40:04 -187.206183 0.2504 BFGS: 207 18:40:04 -187.215202 0.2182 BFGS: 208 18:40:05 -187.223180 0.1950 BFGS: 209 18:40:06 -187.227838 0.1301 BFGS: 210 18:40:07 -187.230680 0.2712 BFGS: 211 18:40:07 -187.228444 0.3272 BFGS: 212 18:40:08 -187.232586 0.1456 BFGS: 213 18:40:08 -187.234225 0.1031 BFGS: 214 18:40:09 -187.234221 0.2996 BFGS: 215 18:40:10 -187.235022 0.3299 BFGS: 216 18:40:11 -187.238438 0.1890 BFGS: 217 18:40:12 -187.240076 0.1862 BFGS: 218 18:40:13 -187.240097 0.3942 BFGS: 219 18:40:14 -187.241895 0.3977 BFGS: 220 18:40:14 -187.244884 0.3465 BFGS: 221 18:40:16 -187.248894 0.2093 BFGS: 222 18:40:17 -187.246212 0.3236 BFGS: 223 18:40:18 -187.249111 0.1950 BFGS: 224 18:40:19 -187.250699 0.1906 BFGS: 225 18:40:20 -187.254503 0.2865 BFGS: 226 18:40:21 -187.260452 0.2318 BFGS: 227 18:40:22 -187.264413 0.2148 BFGS: 228 18:40:22 -187.266242 0.2473 BFGS: 229 18:40:23 -187.269264 0.2251 BFGS: 230 18:40:24 -187.274912 0.2978 BFGS: 231 18:40:25 -187.275775 0.2662 BFGS: 232 18:40:25 -187.272342 0.2112 BFGS: 233 18:40:26 -187.275341 0.1346 BFGS: 234 18:40:27 -187.277984 0.2930 BFGS: 235 18:40:27 -187.276992 0.1298 BFGS: 236 18:40:28 -187.278513 0.1193 BFGS: 237 18:40:28 -187.277485 0.3115 BFGS: 238 18:40:30 -187.278952 0.1166 BFGS: 239 18:40:31 -187.279303 0.1099 BFGS: 240 18:40:32 -187.274060 0.2575 BFGS: 241 18:40:33 -187.277128 0.3083 BFGS: 242 18:40:33 -187.278668 0.1477 BFGS: 243 18:40:34 -187.279323 0.1126 BFGS: 244 18:40:35 -187.276993 0.2884 BFGS: 245 18:40:36 -187.282230 0.1764 BFGS: 246 18:40:37 -187.281224 0.0965 BFGS: 247 18:40:38 -187.281799 0.0954 BFGS: 248 18:40:39 -187.275554 0.2852 BFGS: 249 18:40:39 -187.281221 0.0999 BFGS: 250 18:40:40 -187.283994 0.1856 BFGS: 251 18:40:41 -187.281885 0.2849 BFGS: 252 18:40:42 -187.276922 0.3332 BFGS: 253 18:40:43 -187.283420 0.0944 BFGS: 254 18:40:44 -187.282756 0.1006 BFGS: 255 18:40:45 -187.281688 0.2845 BFGS: 256 18:40:45 -187.287066 0.1632 BFGS: 257 18:40:46 -187.282606 0.4037 BFGS: 258 18:40:48 -187.282181 0.1125 BFGS: 259 18:40:49 -187.287024 0.1379 BFGS: 260 18:40:50 -187.289108 0.1276 BFGS: 261 18:40:51 -187.289460 0.1289 BFGS: 262 18:40:51 -187.282949 0.1137 BFGS: 263 18:40:52 -187.283771 0.1176 BFGS: 264 18:40:53 -187.283634 0.2086 BFGS: 265 18:40:54 -187.290713 0.1409 BFGS: 266 18:40:54 -187.282951 0.1064 BFGS: 267 18:40:55 -187.285627 0.1131 BFGS: 268 18:40:55 -187.290044 0.1538 BFGS: 269 18:40:56 -187.289729 0.1226 BFGS: 270 18:40:57 -187.286510 0.1166 BFGS: 271 18:40:58 -187.284071 0.2614 BFGS: 272 18:40:59 -187.285335 0.1849 BFGS: 273 18:41:00 -187.291331 0.1735 BFGS: 274 18:41:00 -187.294347 0.1705 BFGS: 275 18:41:02 -187.295762 0.1550 BFGS: 276 18:41:04 -187.294368 0.2336 BFGS: 277 18:41:05 -187.294851 0.2189 BFGS: 278 18:41:05 -187.294289 0.1239 BFGS: 279 18:41:07 -187.294317 0.1110 BFGS: 280 18:41:07 -187.292615 0.2303 BFGS: 281 18:41:09 -187.295233 0.1180 BFGS: 282 18:41:10 -187.295536 0.0977 BFGS: 283 18:41:11 -187.296072 0.1027 BFGS: 284 18:41:11 -187.296614 0.1037 BFGS: 285 18:41:13 -187.294947 0.2673 BFGS: 286 18:41:14 -187.301765 0.2054 BFGS: 287 18:41:15 -187.291547 0.1145 BFGS: 288 18:41:16 -187.299376 0.1572 BFGS: 289 18:41:17 -187.298169 0.2070 BFGS: 290 18:41:18 -187.290031 0.2072 BFGS: 291 18:41:19 -187.298507 0.0835 BFGS: 292 18:41:20 -187.295401 0.2454 BFGS: 293 18:41:21 -187.292791 0.2621 BFGS: 294 18:41:21 -187.301087 0.2233 BFGS: 295 18:41:22 -187.295416 0.3143 BFGS: 296 18:41:23 -187.299157 0.0964 BFGS: 297 18:41:23 -187.294645 0.2005 BFGS: 298 18:41:24 -187.300150 0.1189 BFGS: 299 18:41:25 -187.300630 0.1185 BFGS: 300 18:41:25 -187.300135 0.2238 BFGS: 301 18:41:25 -187.301809 0.1936 BFGS: 302 18:41:26 -187.302664 0.1804 BFGS: 303 18:41:27 -187.301285 0.2480 BFGS: 304 18:41:28 -187.299999 0.1557 BFGS: 305 18:41:29 -187.311138 0.0688 BFGS: 306 18:41:30 -187.309002 0.1364 BFGS: 307 18:41:30 -187.312521 0.0624 BFGS: 308 18:41:31 -187.309806 0.2369 BFGS: 309 18:41:32 -187.308398 0.1976 BFGS: 310 18:41:33 -187.303878 0.3147 BFGS: 311 18:41:34 -187.306572 0.0964 BFGS: 312 18:41:35 -187.313392 0.1412 BFGS: 313 18:41:36 -187.314738 0.2321 BFGS: 314 18:41:36 -187.312582 0.1360 BFGS: 315 18:41:37 -187.306522 0.1322 BFGS: 316 18:41:38 -187.311407 0.0551 BFGS: 317 18:41:38 -187.317183 0.1994 BFGS: 318 18:41:39 -187.316537 0.3543 BFGS: 319 18:41:40 -187.317001 0.0862 BFGS: 320 18:41:40 -187.313410 0.1552 BFGS: 321 18:41:41 -187.313898 0.0833 BFGS: 322 18:41:41 -187.309127 0.1726 BFGS: 323 18:41:43 -187.309046 0.4624 BFGS: 324 18:41:43 -187.317060 0.2477 BFGS: 325 18:41:44 -187.315286 0.2169 BFGS: 326 18:41:44 -187.319548 0.0984 BFGS: 327 18:41:45 -187.314522 0.0570 BFGS: 328 18:41:46 -187.311779 0.0577 BFGS: 329 18:41:46 -187.318784 0.1175 BFGS: 330 18:41:47 -187.317269 0.0844 BFGS: 331 18:41:47 -187.316312 0.0729 BFGS: 332 18:41:48 -187.315028 0.1433 BFGS: 333 18:41:49 -187.314375 0.1582 BFGS: 334 18:41:50 -187.320349 0.3374 BFGS: 335 18:41:51 -187.317875 0.0683 BFGS: 336 18:41:51 -187.318460 0.0626 BFGS: 337 18:41:52 -187.320325 0.1487 BFGS: 338 18:41:53 -187.317119 0.1188 BFGS: 339 18:41:54 -187.319394 0.0720 BFGS: 340 18:41:54 -187.319615 0.0640 BFGS: 341 18:41:55 -187.314316 0.3347 BFGS: 342 18:41:56 -187.317048 0.1428 BFGS: 343 18:41:56 -187.321426 0.2386 BFGS: 344 18:41:57 -187.321816 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0.1444 BFGS: 898 18:49:04 -187.340926 0.0777 BFGS: 899 18:49:05 -187.341150 0.0912 BFGS: 900 18:49:06 -187.338128 0.4490 BFGS: 901 18:49:06 -187.341339 0.1004 BFGS: 902 18:49:07 -187.343999 0.1096 BFGS: 903 18:49:08 -187.341386 0.1018 BFGS: 904 18:49:08 -187.344094 0.1064 BFGS: 905 18:49:09 -187.341397 0.1020 BFGS: 906 18:49:10 -187.344116 0.1037 BFGS: 907 18:49:11 -187.341401 0.1023 BFGS: 908 18:49:12 -187.341403 0.1025 BFGS: 909 18:49:13 -187.336974 0.4402 BFGS: 910 18:49:14 -187.341448 0.2129 BFGS: 911 18:49:15 -187.341293 0.0982 BFGS: 912 18:49:16 -187.341392 0.1005 BFGS: 913 18:49:17 -187.336977 0.4407 BFGS: 914 18:49:18 -187.341462 0.2149 BFGS: 915 18:49:19 -187.341272 0.0982 BFGS: 916 18:49:19 -187.341381 0.0995 BFGS: 917 18:49:20 -187.336984 0.4429 BFGS: 918 18:49:21 -187.341478 0.2165 BFGS: 919 18:49:21 -187.341250 0.0986 BFGS: 920 18:49:22 -187.341368 0.0990 BFGS: 921 18:49:23 -187.336992 0.4451 BFGS: 922 18:49:24 -187.344106 0.1072 BFGS: 923 18:49:24 -187.341331 0.0994 BFGS: 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0.1048 BFGS: 977 18:50:08 -187.341154 0.1030 BFGS: 978 18:50:09 -187.341300 0.0998 BFGS: 979 18:50:10 -187.333005 0.4595 BFGS: 980 18:50:10 -187.341416 0.0997 BFGS: 981 18:50:11 -187.344089 0.1082 BFGS: 982 18:50:11 -187.344142 0.1056 BFGS: 983 18:50:12 -187.341085 0.1068 BFGS: 984 18:50:12 -187.341268 0.0998 BFGS: 985 18:50:13 -187.333070 0.4620 BFGS: 986 18:50:14 -187.341388 0.0995 BFGS: 987 18:50:14 -187.344126 0.1069 BFGS: 988 18:50:15 -187.341422 0.0994 BFGS: 989 18:50:16 -187.344156 0.1014 BFGS: 990 18:50:16 -187.341431 0.0994 BFGS: 991 18:50:17 -187.341436 0.0995 BFGS: 992 18:50:18 -187.332139 0.4471 BFGS: 993 18:50:19 -187.334782 0.4652 BFGS: 994 18:50:19 -187.340950 0.1015 BFGS: 995 18:50:20 -187.341200 0.0978 BFGS: 996 18:50:21 -187.332574 0.4535 BFGS: 997 18:50:22 -187.341411 0.0995 BFGS: 998 18:50:23 -187.338746 0.4664 BFGS: 999 18:50:23 -187.344136 0.1062 BFGS: 1000 18:50:24 -187.341303 0.1009 BFGS: 1001 18:50:25 -187.341379 0.1000 BFGS: 1002 18:50:26 -187.332164 0.4553 BFGS: 1003 18:50:27 -187.338697 0.4673 BFGS: 1004 18:50:27 -187.340908 0.1064 BFGS: 1005 18:50:28 -187.341194 0.1003 BFGS: 1006 18:50:29 -187.332578 0.4595 BFGS: 1007 18:50:29 -187.341408 0.0993 BFGS: 1008 18:50:30 -187.338753 0.4678 BFGS: 1009 18:50:30 -187.344143 0.1058 BFGS: 1010 18:50:31 -187.341285 0.1017 BFGS: 1011 18:50:32 -187.341367 0.1001 BFGS: 1012 18:50:33 -187.332220 0.4603 BFGS: 1013 18:50:33 -187.338721 0.4684 BFGS: 1014 18:50:34 -187.340908 0.1079 BFGS: 1015 18:50:35 -187.341185 0.1011 BFGS: 1016 18:50:35 -187.332631 0.4628 BFGS: 1017 18:50:36 -187.341396 0.0993 BFGS: 1018 18:50:37 -187.338780 0.4686 BFGS: 1019 18:50:38 -187.344161 0.1012 BFGS: 1020 18:50:39 -187.341288 0.1018 BFGS: 1021 18:50:39 -187.341364 0.1001 BFGS: 1022 18:50:40 -187.332265 0.4631 BFGS: 1023 18:50:40 -187.338735 0.4688 BFGS: 1024 18:50:41 -187.340917 0.1080 BFGS: 1025 18:50:41 -187.341184 0.1014 BFGS: 1026 18:50:42 -187.332670 0.4644 BFGS: 1027 18:50:42 -187.341390 0.0993 BFGS: 1028 18:50:42 -187.338796 0.4689 BFGS: 1029 18:50:42 -187.341438 0.0987 BFGS: 1030 18:50:43 -187.344134 0.1066 BFGS: 1031 18:50:44 -187.344155 0.1047 BFGS: 1032 18:50:44 -187.340884 0.1122 BFGS: 1033 18:50:45 -187.341168 0.1025 BFGS: 1034 18:50:45 -187.332861 0.4677 BFGS: 1035 18:50:46 -187.341355 0.0997 BFGS: 1036 18:50:47 -187.344130 0.1069 BFGS: 1037 18:50:48 -187.341407 0.0991 BFGS: 1038 18:50:48 -187.341435 0.0988 BFGS: 1039 18:50:49 -187.332162 0.4610 BFGS: 1040 18:50:50 -187.334767 0.4684 BFGS: 1041 18:50:51 -187.341006 0.1034 BFGS: 1042 18:50:51 -187.341225 0.0999 BFGS: 1043 18:50:52 -187.332632 0.4636 BFGS: 1044 18:50:52 -187.341423 0.0990 BFGS: 1045 18:50:53 -187.338744 0.4686 BFGS: 1046 18:50:54 -187.344133 0.1067 BFGS: 1047 18:50:54 -187.341244 0.1019 BFGS: 1048 18:50:55 -187.341346 0.1000 BFGS: 1049 18:50:56 -187.332408 0.4647 BFGS: 1050 18:50:57 -187.341391 0.1529 BFGS: 1051 18:50:57 -187.340945 0.1062 BFGS: 1052 18:50:58 -187.341196 0.1011 BFGS: 1053 18:50:59 -187.332751 0.4654 BFGS: 1054 18:51:00 -187.341390 0.0993 BFGS: 1055 18:51:01 -187.344077 0.1086 BFGS: 1056 18:51:02 -187.341443 0.0986 BFGS: 1057 18:51:03 -187.344133 0.1068 BFGS: 1058 18:51:04 -187.344155 0.1051 BFGS: 1059 18:51:05 -187.340917 0.1094 BFGS: 1060 18:51:05 -187.341173 0.1019 BFGS: 1061 18:51:06 -187.332915 0.4677 BFGS: 1062 18:51:06 -187.341353 0.0993 BFGS: 1063 18:51:07 -187.344141 0.1064 BFGS: 1064 18:51:07 -187.341403 0.0987 BFGS: 1065 18:51:08 -187.341431 0.0985 BFGS: 1066 18:51:08 -187.332284 0.4624 BFGS: 1067 18:51:09 -187.334799 0.4685 BFGS: 1068 18:51:10 -187.341033 0.1015 BFGS: 1069 18:51:11 -187.341236 0.0992 BFGS: 1070 18:51:11 -187.332709 0.4642 BFGS: 1071 18:51:12 -187.341424 0.0987 BFGS: 1072 18:51:13 -187.338758 0.4687 BFGS: 1073 18:51:14 -187.344142 0.1064 BFGS: 1074 18:51:14 -187.341218 0.1014 BFGS: 1075 18:51:15 -187.341329 0.0998 BFGS: 1076 18:51:17 -187.332553 0.4656 BFGS: 1077 18:51:18 -187.344089 0.1083 BFGS: 1078 18:51:18 -187.340956 0.1042 BFGS: 1079 18:51:19 -187.341204 0.1004 BFGS: 1080 18:51:20 -187.332830 0.4658 BFGS: 1081 18:51:21 -187.341387 0.0991 BFGS: 1082 18:51:22 -187.344092 0.1083 BFGS: 1083 18:51:22 -187.341436 0.0985 BFGS: 1084 18:51:23 -187.344149 0.1060 BFGS: 1085 18:51:24 -187.341449 0.0984 BFGS: 1086 18:51:25 -187.344162 0.1045 BFGS: 1087 18:51:26 -187.344167 0.1025 BFGS: 1088 18:51:27 -187.341282 0.1038 BFGS: 1089 18:51:28 -187.341356 0.1003 BFGS: 1090 18:51:29 -187.332906 0.4696 BFGS: 1091 18:51:30 -187.344130 0.1073 BFGS: 1092 18:51:30 -187.341113 0.1061 BFGS: 1093 18:51:31 -187.341270 0.1010 BFGS: 1094 18:51:32 -187.336920 0.4686 BFGS: 1095 18:51:33 -187.341402 0.0991 BFGS: 1096 18:51:34 -187.344126 0.1073 BFGS: 1097 18:51:34 -187.341434 0.0980 BFGS: 1098 18:51:35 -187.344171 0.1002 BFGS: 1099 18:51:36 -187.341443 0.0979 BFGS: 1100 18:51:36 -187.341447 0.0979 BFGS: 1101 18:51:37 -187.332394 0.4583 BFGS: 1102 18:51:37 -187.334800 0.4664 BFGS: 1103 18:51:38 -187.341088 0.0942 BFGS: 1104 18:51:39 -187.341270 0.0961 BFGS: 1105 18:51:39 -187.334432 0.4607 BFGS: 1106 18:51:40 -187.341442 0.0980 BFGS: 1107 18:51:41 -187.338744 0.4680 BFGS: 1108 18:51:42 -187.344128 0.1072 BFGS: 1109 18:51:42 -187.341203 0.0988 BFGS: 1110 18:51:44 -187.341323 0.0985 BFGS: 1111 18:51:44 -187.332674 0.4628 BFGS: 1112 18:51:44 -187.344120 0.1076 BFGS: 1113 18:51:45 -187.340986 0.0980 BFGS: 1114 18:51:46 -187.341204 0.0982 BFGS: 1115 18:51:47 -187.334604 0.4638 BFGS: 1116 18:51:48 -187.341375 0.0984 BFGS: 1117 18:51:49 -187.344126 0.1075 BFGS: 1118 18:51:49 -187.341422 0.0986 BFGS: 1119 18:51:50 -187.341449 0.0986 BFGS: 1120 18:51:51 -187.332312 0.4603 BFGS: 1121 18:51:52 -187.334772 0.4669 BFGS: 1122 18:51:52 -187.341064 0.0969 BFGS: 1123 18:51:54 -187.341262 0.0979 BFGS: 1124 18:51:54 -187.332701 0.4620 BFGS: 1125 18:51:56 -187.341449 0.0990 BFGS: 1126 18:51:57 -187.338718 0.4675 BFGS: 1127 18:51:57 -187.344115 0.1077 BFGS: 1128 18:51:59 -187.341159 0.0992 BFGS: 1129 18:52:00 -187.341302 0.0992 BFGS: 1130 18:52:01 -187.332673 0.4641 BFGS: 1131 18:52:01 -187.344137 0.1069 BFGS: 1132 18:52:02 -187.340951 0.1001 BFGS: 1133 18:52:03 -187.341179 0.0993 BFGS: 1134 18:52:03 -187.334618 0.4655 BFGS: 1135 18:52:03 -187.341360 0.0985 BFGS: 1136 18:52:04 -187.344143 0.1067 BFGS: 1137 18:52:04 -187.341409 0.0985 BFGS: 1138 18:52:04 -187.341438 0.0984 BFGS: 1139 18:52:04 -187.332335 0.4627 BFGS: 1140 18:52:04 -187.338630 0.4678 BFGS: 1141 18:52:05 -187.341065 0.0994 BFGS: 1142 18:52:05 -187.341272 0.0988 BFGS: 1143 18:52:06 -187.332687 0.4640 BFGS: 1144 18:52:06 -187.344168 0.1043 BFGS: 1145 18:52:07 -187.340906 0.1007 BFGS: 1146 18:52:07 -187.341148 0.0993 BFGS: 1147 18:52:08 -187.334631 0.4656 BFGS: 1148 18:52:09 -187.341339 0.0985 BFGS: 1149 18:52:10 -187.344167 0.1048 BFGS: 1150 18:52:11 -187.341392 0.0986 BFGS: 1151 18:52:11 -187.341422 0.0985 BFGS: 1152 18:52:12 -187.332337 0.4627 BFGS: 1153 18:52:13 -187.338650 0.4679 BFGS: 1154 18:52:13 -187.341037 0.0997 BFGS: 1155 18:52:14 -187.341251 0.0989 BFGS: 1156 18:52:15 -187.332698 0.4640 BFGS: 1157 18:52:15 -187.341447 0.0989 BFGS: 1158 18:52:15 -187.338721 0.4681 BFGS: 1159 18:52:15 -187.344123 0.1076 BFGS: 1160 18:52:16 -187.341124 0.1002 BFGS: 1161 18:52:17 -187.341279 0.0993 BFGS: 1162 18:52:17 -187.332698 0.4657 BFGS: 1163 18:52:18 -187.344165 0.1052 BFGS: 1164 18:52:18 -187.340920 0.1010 BFGS: 1165 18:52:19 -187.341154 0.0996 BFGS: 1166 18:52:19 -187.334645 0.4664 BFGS: 1167 18:52:20 -187.341343 0.0985 BFGS: 1168 18:52:21 -187.344169 0.1048 BFGS: 1169 18:52:22 -187.341394 0.0985 BFGS: 1170 18:52:22 -187.341424 0.0984 BFGS: 1171 18:52:23 -187.332380 0.4636 BFGS: 1172 18:52:23 -187.338658 0.4681 BFGS: 1173 18:52:24 -187.341051 0.0995 BFGS: 1174 18:52:25 -187.341259 0.0988 BFGS: 1175 18:52:26 -187.332725 0.4644 BFGS: 1176 18:52:27 -187.341450 0.0989 BFGS: 1177 18:52:27 -187.338726 0.4682 BFGS: 1178 18:52:28 -187.344123 0.1076 BFGS: 1179 18:52:29 -187.341109 0.1001 BFGS: 1180 18:52:31 -187.341270 0.0992 BFGS: 1181 18:52:31 -187.332753 0.4659 BFGS: 1182 18:52:33 -187.341454 0.0989 BFGS: 1183 18:52:33 -187.338729 0.4684 BFGS: 1184 18:52:34 -187.344122 0.1077 BFGS: 1185 18:52:35 -187.341096 0.0999 BFGS: 1186 18:52:36 -187.341262 0.0992 BFGS: 1187 18:52:37 -187.332815 0.4664 BFGS: 1188 18:52:38 -187.341439 0.0989 BFGS: 1189 18:52:39 -187.341374 0.1522 BFGS: 1190 18:52:41 -187.344147 0.1068 BFGS: 1191 18:52:41 -187.341059 0.0991 BFGS: 1192 18:52:42 -187.341234 0.0990 BFGS: 1193 18:52:43 -187.334555 0.4663 BFGS: 1194 18:52:44 -187.341412 0.0982 BFGS: 1195 18:52:45 -187.344077 0.1089 BFGS: 1196 18:52:46 -187.341459 0.0981 BFGS: 1197 18:52:47 -187.344143 0.1070 BFGS: 1198 18:52:47 -187.344168 0.1053 BFGS: 1199 18:52:48 -187.340995 0.1032 BFGS: 1200 18:52:49 -187.341195 0.0997 BFGS: 1201 18:52:49 -187.338554 0.4690 BFGS: 1202 18:52:50 -187.341367 0.0984 BFGS: 1203 18:52:51 -187.344161 0.1059 BFGS: 1204 18:52:52 -187.341411 0.0981 BFGS: 1205 18:52:53 -187.341438 0.0980 BFGS: 1206 18:52:54 -187.332507 0.4650 BFGS: 1207 18:52:54 -187.338673 0.4682 BFGS: 1208 18:52:55 -187.341111 0.0986 BFGS: 1209 18:52:56 -187.341295 0.0984 BFGS: 1210 18:52:57 -187.332801 0.4650 BFGS: 1211 18:52:57 -187.344177 0.1039 BFGS: 1212 18:52:58 -187.340974 0.0996 BFGS: 1213 18:52:59 -187.341181 0.0986 BFGS: 1214 18:52:59 -187.334716 0.4663 BFGS: 1215 18:53:00 -187.341354 0.0980 BFGS: 1216 18:53:01 -187.344179 0.1029 BFGS: 1217 18:53:02 -187.341400 0.0982 BFGS: 1218 18:53:03 -187.341428 0.0982 BFGS: 1219 18:53:03 -187.332532 0.4635 BFGS: 1220 18:53:04 -187.338692 0.4679 BFGS: 1221 18:53:05 -187.341099 0.0987 BFGS: 1222 18:53:06 -187.341284 0.0984 BFGS: 1223 18:53:07 -187.332822 0.4644 BFGS: 1224 18:53:07 -187.341458 0.0988 BFGS: 1225 18:53:08 -187.341354 0.1519 BFGS: 1226 18:53:08 -187.344128 0.1076 BFGS: 1227 18:53:09 -187.341044 0.0987 BFGS: 1228 18:53:10 -187.341231 0.0985 BFGS: 1229 18:53:11 -187.332932 0.4647 BFGS: 1230 18:53:11 -187.341406 0.0988 BFGS: 1231 18:53:12 -187.344100 0.1085 BFGS: 1232 18:53:14 -187.341451 0.0984 BFGS: 1233 18:53:15 -187.344164 0.1060 BFGS: 1234 18:53:15 -187.341463 0.0983 BFGS: 1235 18:53:16 -187.344179 0.1042 BFGS: 1236 18:53:17 -187.341466 0.0982 BFGS: 1237 18:53:17 -187.344182 0.1028 BFGS: 1238 18:53:17 -187.344183 0.1011 BFGS: 1239 18:53:17 -187.338797 0.2183 BFGS: 1240 18:53:18 -187.338824 0.2192 BFGS: 1241 18:53:18 -187.339494 0.1551 BFGS: 1242 18:53:18 -187.344102 0.1092 BFGS: 1243 18:53:18 -187.334806 0.2181 BFGS: 1244 18:53:18 -187.338782 0.2204 BFGS: 1245 18:53:19 -187.339566 0.1511 BFGS: 1246 18:53:20 -187.344163 0.1063 BFGS: 1247 18:53:21 -187.334757 0.2188 BFGS: 1248 18:53:21 -187.338743 0.2204 BFGS: 1249 18:53:21 -187.339631 0.1500 BFGS: 1250 18:53:21 -187.341449 0.0978 BFGS: 1251 18:53:22 -187.344145 0.1073 BFGS: 1252 18:53:23 -187.341462 0.0984 BFGS: 1253 18:53:23 -187.344177 0.1047 BFGS: 1254 18:53:24 -187.341465 0.0985 BFGS: 1255 18:53:25 -187.344183 0.1018 BFGS: 1256 18:53:26 -187.341466 0.0986 BFGS: 1257 18:53:27 -187.341466 0.0986 BFGS: 1258 18:53:28 -187.334777 0.4545 BFGS: 1259 18:53:28 -187.337690 0.2198 BFGS: 1260 18:53:29 -187.339359 0.0724 BFGS: 1261 18:53:30 -187.341336 0.0904 BFGS: 1262 18:53:31 -187.334662 0.4511 BFGS: 1263 18:53:31 -187.341460 0.0990 BFGS: 1264 18:53:32 -187.337683 0.2190 BFGS: 1265 18:53:32 -187.344178 0.1049 BFGS: 1266 18:53:32 -187.341457 0.0999 BFGS: 1267 18:53:32 -187.344186 0.0992 BFGS: 1268 18:53:32 -187.341464 0.1000 BFGS: 1269 18:53:33 -187.341467 0.1000 BFGS: 1270 18:53:33 -187.334616 0.4627 BFGS: 1271 18:53:33 -187.337656 0.2219 BFGS: 1272 18:53:33 -187.339593 0.0990 BFGS: 1273 18:53:34 -187.341388 0.0998 BFGS: 1274 18:53:34 -187.334800 0.4684 BFGS: 1275 18:53:35 -187.341466 0.0989 BFGS: 1276 18:53:35 -187.337691 0.2227 BFGS: 1277 18:53:36 -187.344179 0.1052 BFGS: 1278 18:53:37 -187.341467 0.0999 BFGS: 1279 18:53:37 -187.344184 0.1042 BFGS: 1280 18:53:38 -187.344187 0.1029 BFGS: 1281 18:53:39 -187.341336 0.0920 BFGS: 1282 18:53:40 -187.341414 0.0957 BFGS: 1283 18:53:40 -187.334265 0.4245 BFGS: 1284 18:53:41 -187.334868 0.4608 BFGS: 1285 18:53:42 -187.338639 0.0705 BFGS: 1286 18:53:43 -187.339392 0.0805 BFGS: 1287 18:53:44 -187.334388 0.4218 BFGS: 1288 18:53:45 -187.341433 0.1004 BFGS: 1289 18:53:46 -187.334865 0.4580 BFGS: 1290 18:53:46 -187.344172 0.1059 BFGS: 1291 18:53:47 -187.341366 0.0960 BFGS: 1292 18:53:48 -187.341428 0.0990 BFGS: 1293 18:53:48 -187.333597 0.4149 BFGS: 1294 18:53:49 -187.334721 0.4575 BFGS: 1295 18:53:49 -187.338687 0.0651 BFGS: 1296 18:53:50 -187.339382 0.0859 BFGS: 1297 18:53:50 -187.334232 0.4266 BFGS: 1298 18:53:51 -187.341441 0.1014 BFGS: 1299 18:53:51 -187.334802 0.4585 BFGS: 1300 18:53:52 -187.341539 0.2192 BFGS: 1301 18:53:53 -187.341125 0.0888 BFGS: 1302 18:53:54 -187.341306 0.0956 BFGS: 1303 18:53:55 -187.333595 0.4223 BFGS: 1304 18:53:55 -187.334843 0.4615 BFGS: 1305 18:53:56 -187.338103 0.0729 BFGS: 1306 18:53:57 -187.339300 0.0896 BFGS: 1307 18:53:57 -187.334296 0.4371 BFGS: 1308 18:53:58 -187.341398 0.1011 BFGS: 1309 18:53:59 -187.334859 0.4608 BFGS: 1310 18:54:00 -187.341466 0.1021 BFGS: 1311 18:54:01 -187.341526 0.2189 BFGS: 1312 18:54:02 -187.344176 0.1056 BFGS: 1313 18:54:02 -187.341397 0.0990 BFGS: 1314 18:54:04 -187.341438 0.0998 BFGS: 1315 18:54:05 -187.334390 0.4265 BFGS: 1316 18:54:05 -187.334601 0.4576 BFGS: 1317 18:54:06 -187.338360 0.0771 BFGS: 1318 18:54:07 -187.341080 0.0904 BFGS: 1319 18:54:08 -187.334246 0.4442 BFGS: 1320 18:54:09 -187.341449 0.0992 BFGS: 1321 18:54:09 -187.334766 0.4612 BFGS: 1322 18:54:10 -187.341521 0.2205 BFGS: 1323 18:54:11 -187.341039 0.0873 BFGS: 1324 18:54:12 -187.341258 0.0939 BFGS: 1325 18:54:13 -187.333753 0.4294 BFGS: 1326 18:54:13 -187.334896 0.4634 BFGS: 1327 18:54:14 -187.338130 0.0741 BFGS: 1328 18:54:15 -187.340913 0.0877 BFGS: 1329 18:54:16 -187.334530 0.4472 BFGS: 1330 18:54:16 -187.341334 0.0975 BFGS: 1331 18:54:17 -187.341459 0.2188 BFGS: 1332 18:54:17 -187.341422 0.1005 BFGS: 1333 18:54:18 -187.341472 0.1017 BFGS: 1334 18:54:19 -187.333680 0.4192 BFGS: 1335 18:54:20 -187.334378 0.4568 BFGS: 1336 18:54:21 -187.338273 0.0857 BFGS: 1337 18:54:22 -187.341040 0.0962 BFGS: 1338 18:54:22 -187.333882 0.4466 BFGS: 1339 18:54:23 -187.341471 0.1007 BFGS: 1340 18:54:24 -187.334632 0.4618 BFGS: 1341 18:54:24 -187.341466 0.2205 BFGS: 1342 18:54:25 -187.340922 0.0929 BFGS: 1343 18:54:25 -187.341205 0.0967 BFGS: 1344 18:54:26 -187.333563 0.4407 BFGS: 1345 18:54:27 -187.334895 0.4654 BFGS: 1346 18:54:27 -187.338015 0.0886 BFGS: 1347 18:54:28 -187.340822 0.0941 BFGS: 1348 18:54:29 -187.333828 0.4563 BFGS: 1349 18:54:31 -187.341291 0.0984 BFGS: 1350 18:54:31 -187.341480 0.2207 BFGS: 1351 18:54:32 -187.341394 0.1001 BFGS: 1352 18:54:32 -187.341452 0.1009 BFGS: 1353 18:54:33 -187.332609 0.4354 BFGS: 1354 18:54:34 -187.334378 0.4611 BFGS: 1355 18:54:34 -187.339882 0.0940 BFGS: 1356 18:54:35 -187.340988 0.0978 BFGS: 1357 18:54:35 -187.333261 0.4530 BFGS: 1358 18:54:37 -187.341447 0.1003 BFGS: 1359 18:54:37 -187.334657 0.4642 BFGS: 1360 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20:23:13 -187.346166 0.1735 BFGS: 8858 20:23:14 -187.338161 0.3896 BFGS: 8859 20:23:15 -187.343776 0.1707 BFGS: 8860 20:23:16 -187.344993 0.1803 BFGS: 8861 20:23:16 -187.343949 0.1740 BFGS: 8862 20:23:17 -187.346522 0.1724 BFGS: 8863 20:23:18 -187.346836 0.1709 BFGS: 8864 20:23:18 -187.337694 0.3939 BFGS: 8865 20:23:19 -187.337938 0.3917 BFGS: 8866 20:23:20 -187.346166 0.1735 BFGS: 8867 20:23:20 -187.338161 0.3896 BFGS: 8868 20:23:21 -187.343776 0.1707 BFGS: 8869 20:23:22 -187.344992 0.1803 BFGS: 8870 20:23:23 -187.343949 0.1740 BFGS: 8871 20:23:23 -187.346522 0.1724 BFGS: 8872 20:23:24 -187.346836 0.1709 BFGS: 8873 20:23:25 -187.337694 0.3938 BFGS: 8874 20:23:27 -187.337938 0.3917 BFGS: 8875 20:23:28 -187.346166 0.1735 BFGS: 8876 20:23:28 -187.338161 0.3896 BFGS: 8877 20:23:29 -187.343776 0.1708 BFGS: 8878 20:23:30 -187.344992 0.1803 BFGS: 8879 20:23:31 -187.343949 0.1740 BFGS: 8880 20:23:31 -187.346522 0.1724 BFGS: 8881 20:23:32 -187.346837 0.1709 BFGS: 8882 20:23:33 -187.337694 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20:36:28 -187.343955 0.1755 BFGS: 9929 20:36:29 -187.346562 0.1738 BFGS: 9930 20:36:29 -187.346838 0.1725 BFGS: 9931 20:36:30 -187.337813 0.3920 BFGS: 9932 20:36:30 -187.338022 0.3900 BFGS: 9933 20:36:31 -187.346253 0.1748 BFGS: 9934 20:36:31 -187.340950 0.1239 BFGS: 9935 20:36:32 -187.343803 0.1729 BFGS: 9936 20:36:33 -187.345247 0.1807 BFGS: 9937 20:36:33 -187.343954 0.1755 BFGS: 9938 20:36:34 -187.346562 0.1739 BFGS: 9939 20:36:35 -187.346838 0.1725 BFGS: 9940 20:36:35 -187.337815 0.3919 BFGS: 9941 20:36:36 -187.338023 0.3900 BFGS: 9942 20:36:36 -187.346255 0.1748 BFGS: 9943 20:36:37 -187.340951 0.1239 BFGS: 9944 20:36:38 -187.343803 0.1729 BFGS: 9945 20:36:38 -187.345250 0.1807 BFGS: 9946 20:36:39 -187.343955 0.1756 BFGS: 9947 20:36:39 -187.346563 0.1739 BFGS: 9948 20:36:40 -187.346838 0.1725 BFGS: 9949 20:36:41 -187.337816 0.3919 BFGS: 9950 20:36:41 -187.338025 0.3900 BFGS: 9951 20:36:42 -187.346254 0.1748 BFGS: 9952 20:36:42 -187.340952 0.1239 BFGS: 9953 20:36:43 -187.343804 0.1729 BFGS: 9954 20:36:43 -187.345253 0.1808 BFGS: 9955 20:36:44 -187.343955 0.1756 BFGS: 9956 20:36:45 -187.346563 0.1739 BFGS: 9957 20:36:45 -187.346837 0.1725 BFGS: 9958 20:36:46 -187.337817 0.3920 BFGS: 9959 20:36:47 -187.338025 0.3900 BFGS: 9960 20:36:47 -187.346256 0.1748 BFGS: 9961 20:36:48 -187.340952 0.1239 BFGS: 9962 20:36:48 -187.343804 0.1729 BFGS: 9963 20:36:49 -187.345256 0.1808 BFGS: 9964 20:36:50 -187.343954 0.1756 BFGS: 9965 20:36:50 -187.346563 0.1739 BFGS: 9966 20:36:51 -187.346838 0.1726 BFGS: 9967 20:36:51 -187.337819 0.3920 BFGS: 9968 20:36:52 -187.338026 0.3900 BFGS: 9969 20:36:52 -187.346256 0.1749 BFGS: 9970 20:36:53 -187.340953 0.1239 BFGS: 9971 20:36:54 -187.343804 0.1729 BFGS: 9972 20:36:55 -187.345258 0.1809 BFGS: 9973 20:36:55 -187.343955 0.1756 BFGS: 9974 20:36:56 -187.346563 0.1740 BFGS: 9975 20:36:57 -187.346837 0.1726 BFGS: 9976 20:36:57 -187.337820 0.3920 BFGS: 9977 20:36:58 -187.338027 0.3900 BFGS: 9978 20:36:59 -187.346258 0.1749 BFGS: 9979 20:36:59 -187.340953 0.1239 BFGS: 9980 20:37:00 -187.343805 0.1729 BFGS: 9981 20:37:01 -187.345260 0.1809 BFGS: 9982 20:37:02 -187.343955 0.1757 BFGS: 9983 20:37:02 -187.346564 0.1740 BFGS: 9984 20:37:03 -187.346838 0.1726 BFGS: 9985 20:37:04 -187.337821 0.3920 BFGS: 9986 20:37:04 -187.338028 0.3900 BFGS: 9987 20:37:05 -187.346259 0.1749 BFGS: 9988 20:37:06 -187.340954 0.1239 BFGS: 9989 20:37:06 -187.343805 0.1729 BFGS: 9990 20:37:07 -187.345263 0.1810 BFGS: 9991 20:37:07 -187.343955 0.1757 BFGS: 9992 20:37:08 -187.346564 0.1740 BFGS: 9993 20:37:08 -187.346838 0.1726 BFGS: 9994 20:37:09 -187.337822 0.3920 BFGS: 9995 20:37:09 -187.338029 0.3900 BFGS: 9996 20:37:10 -187.346260 0.1749 BFGS: 9997 20:37:11 -187.340954 0.1239 BFGS: 9998 20:37:12 -187.343805 0.1730 BFGS: 9999 20:37:12 -187.345266 0.1810 BFGS: 10000 20:37:13 -187.343955 0.1757 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.15257129750916143 eV/Angstrom Maximum stress component: 0.0021563647020467185 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', '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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.31600332 0.21268157 0.74078631] [0.68399668 0.78731843 0.25921369] [0.29371684 0.71340973 0.70980756] [0.70628316 0.28659027 0.29019244] [0.65065 0.61650974 0.61223465] [0.34935 0.38349026 0.38776535] [0.63534199 0.53786436 0.78082423] [0.36465801 0.46213564 0.21917577] [0.91673023 0.85691588 0.82077431] [0.08326977 0.14308412 0.17922569] [0.93893272 0.89216941 0.64110084] [0.06106728 0.10783059 0.35889916] [0.2865219 0.80727396 0.53036117] [0.7134781 0.19272604 0.46963883] [0.18376479 0.64476985 0.00169009] [0.81623521 0.35523015 0.99830991] [0.35404663 0.86289216 0.95964528] [0.64595337 0.13710784 0.04035472] [0.14753105 0.25882366 0.85511665] [0.85246895 0.74117634 0.14488335] [0.30024019 0.72190796 0.93750135] [0.69975981 0.27809204 0.06249865] [0.18280128 0.810484 0.61382165] [0.81719872 0.189516 0.38617835] [0.55340571 0.61285184 0.70338435] [0.44659429 0.38714816 0.29661565] [0.5634303 0.08369253 0.73925357] [0.4365697 0.91630747 0.26074643] [0.13773537 0.72107019 0.81377262] [0.86226463 0.27892981 0.18622738] [0.22254351 0.3012132 0.61961698] [0.77745649 0.6987868 0.38038302] [0.91431004 0.37798297 0.8595814 ] [0.08568996 0.62201703 0.1404186 ] [0.24505329 0.17132874 0.952878 ] [0.75494671 0.82867126 0.047122 ] [0.66202178 0.99581527 0.84263562] [0.33797822 0.00418473 0.15736438] [0.3906175 0.29675555 0.52943846] [0.6093825 0.70324445 0.47056154] [0.69421522 0.04579878 0.62825971] [0.30578478 0.95420122 0.37174029] [0.97413129 0.38155428 0.61205618] [0.02586871 0.61844572 0.38794382]] cellpar = Cell([[4.929000207901498, -0.4941874821248705, -0.9420701587099434], [1.6623595754134075, 6.6039994395388915, -0.7777929683372538], [0.9995383854257579, -0.9098611908368202, 10.325585713904562]]) forces = [[ 1.22806021e-03 -4.04421984e-04 -1.83167494e-03] [-1.22806021e-03 4.04421984e-04 1.83167494e-03] [ 3.60468191e-03 4.58592002e-03 1.21619398e-02] [-3.60468191e-03 -4.58592002e-03 -1.21619398e-02] [-4.25500808e-03 1.91686952e-03 3.48149762e-03] [ 4.25500808e-03 -1.91686952e-03 -3.48149762e-03] [-4.18435486e-03 4.09264964e-03 -1.62200823e-03] [ 4.18435486e-03 -4.09264964e-03 1.62200823e-03] [-3.71836577e-05 2.19901142e-04 1.49305787e-04] [ 3.71836577e-05 -2.19901142e-04 -1.49305787e-04] [ 1.23969141e-03 -1.52455132e-03 1.03722748e-03] [-1.23969141e-03 1.52455132e-03 -1.03722748e-03] [ 3.71132612e-04 -3.21241176e-03 7.84648871e-03] [-3.71132612e-04 3.21241176e-03 -7.84648871e-03] [-3.95295853e-04 -3.18209368e-04 5.89036690e-04] [ 3.95295853e-04 3.18209368e-04 -5.89036690e-04] [ 4.22462634e-04 6.00359496e-04 1.11293634e-05] [-4.22462634e-04 -6.00359496e-04 -1.11293634e-05] [-1.71152739e-04 -1.29945792e-03 5.46544096e-03] [ 1.71152739e-04 1.29945792e-03 -5.46544096e-03] [ 4.54356873e-02 8.06670799e-03 -1.46938646e-02] [-4.54356873e-02 -8.06670799e-03 1.46938646e-02] [ 5.24230506e-02 -1.01849099e-01 1.06097931e-01] [-5.24230506e-02 1.01849099e-01 -1.06097931e-01] [-1.36752202e-01 9.74115758e-02 2.93190268e-02] [ 1.36752202e-01 -9.74115758e-02 -2.93190268e-02] [ 2.94227408e-03 -2.77075499e-03 1.52389693e-03] [-2.94227408e-03 2.77075499e-03 -1.52389693e-03] [ 7.90352413e-02 -5.13907081e-03 -1.52571298e-01] [-7.90352413e-02 5.13907081e-03 1.52571298e-01] [-8.17722912e-04 2.28716340e-03 -3.04373424e-03] [ 8.17722912e-04 -2.28716340e-03 3.04373424e-03] [-3.39606580e-03 3.33936408e-03 5.85011482e-04] [ 3.39606580e-03 -3.33936408e-03 -5.85011482e-04] [ 4.64637163e-02 6.37445175e-03 1.25191525e-02] [-4.64637163e-02 -6.37445175e-03 -1.25191525e-02] [ 4.22323383e-02 2.75350362e-02 1.38339731e-02] [-4.22323383e-02 -2.75350362e-02 -1.38339731e-02] [ 1.06334823e-03 9.93928193e-04 -1.96323985e-03] [-1.06334823e-03 -9.93928193e-04 1.96323985e-03] [ 7.96581063e-04 1.59391703e-04 -1.53266622e-03] [-7.96581063e-04 -1.59391703e-04 1.53266622e-03] [-4.66703187e-02 -3.84351855e-02 -1.97078780e-02] [ 4.66703187e-02 3.84351855e-02 1.97078780e-02]] stress = [ 0.0009484 0.00028881 0.00215636 -0.00055106 -0.00041921 -0.00156284] energy per atom = -4.191426661645433 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0