element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A2B4CD2_mC36_12_2i_2j_g_j Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'z2', 'x3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.2251', '1.2903187', '0.96869339', '149.7438', '0.78832514', '0.36112829', '0.6423501', '0.10453409', '0.53958345', '0.56409415', '0.23170455', '0.1584382', '0.3044708', '0.34347509', '0.86405912', '0.46034291', '0.89260768', '0.68270919'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'H', 'H', 'N', 'O'] representative atom coordinates = [[0.28122181 0. 0.92009352] [0.43504936 0. 0.33051527] [0.09434405 0.73170455 0.0302499 ] [0.05958832 0.84347509 0.25511752] [0. 0.78832514 0. ] [0.72236628 0.39260768 0.76202337]] spacegroup = 12 cell = [[9.7547, 0, 0], [0, 10.613, 0], [-2.5419056847406, 0, 3.3850698264413]] ========================================= Step Time Energy fmax BFGS: 0 18:37:21 -160.051745 16.8096 BFGS: 1 18:37:22 -162.004997 6.4555 BFGS: 2 18:37:22 -163.978695 4.7900 BFGS: 3 18:37:22 -165.694881 2.9773 BFGS: 4 18:37:22 -167.260691 3.8706 BFGS: 5 18:37:23 -167.998771 4.8455 BFGS: 6 18:37:23 -168.255534 6.8908 BFGS: 7 18:37:24 -169.283138 3.8670 BFGS: 8 18:37:25 -169.912165 4.6193 BFGS: 9 18:37:26 -170.374581 5.5070 BFGS: 10 18:37:27 -170.799470 1.8999 BFGS: 11 18:37:28 -171.078966 1.7226 BFGS: 12 18:37:29 -171.294274 3.1949 BFGS: 13 18:37:30 -171.505702 1.7091 BFGS: 14 18:37:31 -171.657155 1.6659 BFGS: 15 18:37:31 -171.788778 1.1625 BFGS: 16 18:37:33 -171.901548 0.9012 BFGS: 17 18:37:34 -172.003720 0.7405 BFGS: 18 18:37:35 -172.100768 0.5512 BFGS: 19 18:37:36 -172.184360 0.6151 BFGS: 20 18:37:37 -172.262778 0.6323 BFGS: 21 18:37:39 -172.337707 0.6911 BFGS: 22 18:37:40 -172.411469 0.6607 BFGS: 23 18:37:41 -172.489994 0.6816 BFGS: 24 18:37:42 -172.590725 0.9950 BFGS: 25 18:37:43 -172.680258 0.9776 BFGS: 26 18:37:44 -172.777704 1.0062 BFGS: 27 18:37:45 -172.861680 0.9225 BFGS: 28 18:37:46 -172.928175 0.7431 BFGS: 29 18:37:47 -172.984411 0.6001 BFGS: 30 18:37:48 -173.036492 0.5408 BFGS: 31 18:37:49 -173.078030 0.4458 BFGS: 32 18:37:50 -173.127894 0.6460 BFGS: 33 18:37:51 -173.165157 0.8983 BFGS: 34 18:37:52 -173.203701 0.8614 BFGS: 35 18:37:53 -173.232462 0.4219 BFGS: 36 18:37:54 -173.260232 1.0403 BFGS: 37 18:37:55 -173.306429 0.8148 BFGS: 38 18:37:56 -173.347512 1.0902 BFGS: 39 18:37:57 -173.388916 1.1936 BFGS: 40 18:37:58 -173.427659 1.2170 BFGS: 41 18:37:59 -173.465529 1.1991 BFGS: 42 18:38:00 -173.496410 1.1632 BFGS: 43 18:38:02 -173.526505 1.0985 BFGS: 44 18:38:03 -173.560435 1.0418 BFGS: 45 18:38:05 -173.593995 0.9853 BFGS: 46 18:38:06 -173.625616 0.9246 BFGS: 47 18:38:08 -173.656391 0.8658 BFGS: 48 18:38:09 -173.685762 0.8068 BFGS: 49 18:38:09 -173.714181 0.7503 BFGS: 50 18:38:10 -173.741422 0.6951 BFGS: 51 18:38:12 -173.767727 0.6425 BFGS: 52 18:38:12 -173.792993 0.5916 BFGS: 53 18:38:14 -173.822054 1.0053 BFGS: 54 18:38:16 -173.845320 0.4965 BFGS: 55 18:38:17 -173.867679 0.4503 BFGS: 56 18:38:18 -173.889258 0.4074 BFGS: 57 18:38:19 -173.909988 0.3665 BFGS: 58 18:38:21 -173.930016 0.3282 BFGS: 59 18:38:23 -173.949248 0.2925 BFGS: 60 18:38:25 -173.967829 0.2939 BFGS: 61 18:38:27 -173.985701 0.2957 BFGS: 62 18:38:28 -174.002996 0.2991 BFGS: 63 18:38:29 -174.019601 0.3033 BFGS: 64 18:38:30 -174.043279 0.3082 BFGS: 65 18:38:32 -174.064057 0.3136 BFGS: 66 18:38:33 -174.078800 0.3195 BFGS: 67 18:38:35 -174.093188 0.9396 BFGS: 68 18:38:36 -174.112665 0.3492 BFGS: 69 18:38:37 -174.125933 0.3413 BFGS: 70 18:38:38 -174.143621 0.3578 BFGS: 71 18:38:40 -174.158523 0.3626 BFGS: 72 18:38:41 -174.170740 0.9294 BFGS: 73 18:38:42 -174.183327 0.3899 BFGS: 74 18:38:43 -174.195259 0.3979 BFGS: 75 18:38:44 -174.206838 0.4054 BFGS: 76 18:38:46 -174.218898 0.4204 BFGS: 77 18:38:48 -174.230041 0.4180 BFGS: 78 18:38:49 -174.242059 0.9148 BFGS: 79 18:38:50 -174.253752 0.4358 BFGS: 80 18:38:52 -174.265974 0.9099 BFGS: 81 18:38:54 -174.278481 0.4530 BFGS: 82 18:38:56 -174.291417 0.9081 BFGS: 83 18:38:58 -174.304969 0.4641 BFGS: 84 18:38:59 -174.321380 0.9055 BFGS: 85 18:39:00 -174.346937 0.9064 BFGS: 86 18:39:03 -174.366090 0.9084 BFGS: 87 18:39:04 -174.386648 0.9098 BFGS: 88 18:39:06 -174.408086 0.9087 BFGS: 89 18:39:07 -174.438051 0.9084 BFGS: 90 18:39:08 -174.460799 0.9085 BFGS: 91 18:39:09 -174.484359 0.9084 BFGS: 92 18:39:10 -174.508220 0.4267 BFGS: 93 18:39:12 -174.532381 0.9140 BFGS: 94 18:39:13 -174.556465 0.9124 BFGS: 95 18:39:14 -174.580371 0.9175 BFGS: 96 18:39:15 -174.600494 0.3181 BFGS: 97 18:39:16 -174.634522 0.9335 BFGS: 98 18:39:17 -174.648426 0.2183 BFGS: 99 18:39:18 -174.658235 0.2752 BFGS: 100 18:39:20 -174.673042 0.2172 BFGS: 101 18:39:21 -174.685843 0.3200 BFGS: 102 18:39:21 -174.699548 0.3589 BFGS: 103 18:39:23 -174.707811 0.2735 BFGS: 104 18:39:24 -174.719673 0.1980 BFGS: 105 18:39:25 -174.736412 0.3708 BFGS: 106 18:39:26 -174.751360 0.5266 BFGS: 107 18:39:27 -174.773530 0.5650 BFGS: 108 18:39:28 -174.784333 0.4881 BFGS: 109 18:39:29 -174.793238 0.3358 BFGS: 110 18:39:29 -174.800547 0.2914 BFGS: 111 18:39:30 -174.804852 0.3014 BFGS: 112 18:39:32 -174.806837 0.3131 BFGS: 113 18:39:33 -174.810445 0.3226 BFGS: 114 18:39:34 -174.817681 0.3264 BFGS: 115 18:39:35 -174.823730 0.7590 BFGS: 116 18:39:37 -174.828906 0.3265 BFGS: 117 18:39:38 -174.833175 0.7628 BFGS: 118 18:39:40 -174.837109 0.7813 BFGS: 119 18:39:42 -174.841119 0.7819 BFGS: 120 18:39:44 -174.849782 0.7883 BFGS: 121 18:39:47 -174.855350 0.7716 BFGS: 122 18:39:48 -174.857456 0.2596 BFGS: 123 18:39:49 -174.861194 0.7543 BFGS: 124 18:39:50 -174.858176 0.2716 BFGS: 125 18:39:52 -174.869202 0.2770 BFGS: 126 18:39:53 -174.870898 0.2718 BFGS: 127 18:39:55 -174.871691 0.2643 BFGS: 128 18:39:55 -174.872101 0.2648 BFGS: 129 18:39:57 -174.872346 0.7728 BFGS: 130 18:39:58 -174.872586 0.2721 BFGS: 131 18:39:59 -174.872839 0.2710 BFGS: 132 18:40:01 -174.873430 0.7669 BFGS: 133 18:40:02 -174.874197 0.7681 BFGS: 134 18:40:03 -174.865347 0.7669 BFGS: 135 18:40:04 -174.867559 0.2986 BFGS: 136 18:40:05 -174.869088 0.3066 BFGS: 137 18:40:07 -174.872755 0.3065 BFGS: 138 18:40:07 -174.871898 0.3033 BFGS: 139 18:40:09 -174.877153 0.2986 BFGS: 140 18:40:10 -174.878780 0.2963 BFGS: 141 18:40:11 -174.880606 0.2980 BFGS: 142 18:40:12 -174.884335 0.2999 BFGS: 143 18:40:13 -174.892137 0.3011 BFGS: 144 18:40:14 -174.894767 0.3010 BFGS: 145 18:40:15 -174.897438 0.3007 BFGS: 146 18:40:16 -174.900008 0.2999 BFGS: 147 18:40:17 -174.902474 0.2992 BFGS: 148 18:40:18 -174.904771 0.2984 BFGS: 149 18:40:19 -174.906845 0.2975 BFGS: 150 18:40:21 -174.908655 0.2967 BFGS: 151 18:40:23 -174.910173 0.2958 BFGS: 152 18:40:24 -174.911375 0.2949 BFGS: 153 18:40:25 -174.912241 0.2940 BFGS: 154 18:40:26 -174.912754 0.2929 BFGS: 155 18:40:27 -174.912890 0.2921 BFGS: 156 18:40:29 -174.912928 0.2918 BFGS: 157 18:40:31 -174.912986 0.2913 BFGS: 158 18:40:32 -174.913003 0.2909 BFGS: 159 18:40:33 -174.913016 0.2906 BFGS: 160 18:40:35 -174.913025 0.2901 BFGS: 161 18:40:36 -174.913035 0.2895 BFGS: 162 18:40:37 -174.912935 0.7172 BFGS: 163 18:40:38 -174.913055 0.2894 BFGS: 164 18:40:38 -174.913071 0.2893 BFGS: 165 18:40:39 -174.912866 0.7181 BFGS: 166 18:40:40 -174.913058 0.7172 BFGS: 167 18:40:41 -174.912271 0.2949 BFGS: 168 18:40:42 -174.912826 0.2916 BFGS: 169 18:40:42 -174.912694 0.7187 BFGS: 170 18:40:44 -174.913017 0.2898 BFGS: 171 18:40:45 -174.913095 0.2890 BFGS: 172 18:40:46 -174.911574 0.7233 BFGS: 173 18:40:46 -174.912833 0.7183 BFGS: 174 18:40:47 -174.912031 0.2987 BFGS: 175 18:40:48 -174.912632 0.2935 BFGS: 176 18:40:49 -174.911858 0.7222 BFGS: 177 18:40:51 -174.912982 0.2900 BFGS: 178 18:40:51 -174.913060 0.7172 BFGS: 179 18:40:52 -174.913037 0.2896 BFGS: 180 18:40:53 -174.913073 0.2892 BFGS: 181 18:40:54 -174.908608 0.7374 BFGS: 182 18:40:54 -174.912088 0.7216 BFGS: 183 18:40:56 -174.911487 0.3043 BFGS: 184 18:40:57 -174.912312 0.2962 BFGS: 185 18:40:57 -174.910360 0.7289 BFGS: 186 18:40:59 -174.912964 0.2898 BFGS: 187 18:41:00 -174.912638 0.7191 BFGS: 188 18:41:01 -174.913083 0.2889 BFGS: 189 18:41:04 -174.913058 0.7173 BFGS: 190 18:41:05 -174.913107 0.2888 BFGS: 191 18:41:05 -174.913124 0.2888 BFGS: 192 18:41:07 -174.906377 0.7601 BFGS: 193 18:41:08 -174.911225 0.7257 BFGS: 194 18:41:11 -174.911002 0.3065 BFGS: 195 18:41:13 -174.912024 0.2981 BFGS: 196 18:41:15 -174.909038 0.7380 BFGS: 197 18:41:17 -174.912957 0.2897 BFGS: 198 18:41:18 -174.912176 0.7212 BFGS: 199 18:41:19 -174.913096 0.7171 BFGS: 200 18:41:20 -174.910101 0.3192 BFGS: 201 18:41:21 -174.911186 0.3076 BFGS: 202 18:41:22 -174.910919 0.7264 BFGS: 203 18:41:23 -174.912182 0.2976 BFGS: 204 18:41:24 -174.912810 0.2913 BFGS: 205 18:41:25 -174.907405 0.7438 BFGS: 206 18:41:26 -174.911921 0.7223 BFGS: 207 18:41:26 -174.910720 0.3140 BFGS: 208 18:41:27 -174.911747 0.3022 BFGS: 209 18:41:28 -174.909805 0.7316 BFGS: 210 18:41:29 -174.912689 0.2924 BFGS: 211 18:41:30 -174.912782 0.7184 BFGS: 212 18:41:30 -174.912883 0.2906 BFGS: 213 18:41:31 -174.913012 0.2894 BFGS: 214 18:41:33 -174.907082 0.7472 BFGS: 215 18:41:34 -174.911541 0.7241 BFGS: 216 18:41:35 -174.910979 0.3096 BFGS: 217 18:41:37 -174.911963 0.2997 BFGS: 218 18:41:39 -174.909486 0.7336 BFGS: 219 18:41:40 -174.912869 0.2906 BFGS: 220 18:41:41 -174.912428 0.7200 BFGS: 221 18:41:41 -174.913055 0.2889 BFGS: 222 18:41:42 -174.913035 0.7174 BFGS: 223 18:41:42 -174.913095 0.2887 BFGS: 224 18:41:43 -174.913122 0.2885 BFGS: 225 18:41:43 -174.907281 0.7547 BFGS: 226 18:41:44 -174.911478 0.7248 BFGS: 227 18:41:45 -174.911235 0.3044 BFGS: 228 18:41:46 -174.912147 0.2968 BFGS: 229 18:41:46 -174.909563 0.7362 BFGS: 230 18:41:46 -174.912978 0.2897 BFGS: 231 18:41:47 -174.912301 0.7207 BFGS: 232 18:41:48 -174.913108 0.7170 BFGS: 233 18:41:49 -174.910434 0.3126 BFGS: 234 18:41:50 -174.911397 0.3044 BFGS: 235 18:41:51 -174.911191 0.7260 BFGS: 236 18:41:53 -174.912285 0.2965 BFGS: 237 18:41:54 -174.912849 0.2913 BFGS: 238 18:41:55 -174.908068 0.7422 BFGS: 239 18:41:56 -174.912055 0.7218 BFGS: 240 18:41:57 -174.910985 0.3091 BFGS: 241 18:41:58 -174.911902 0.3003 BFGS: 242 18:41:59 -174.910177 0.7306 BFGS: 243 18:42:00 -174.912750 0.2921 BFGS: 244 18:42:01 -174.912804 0.7184 BFGS: 245 18:42:02 -174.912925 0.2904 BFGS: 246 18:42:03 -174.913043 0.2893 BFGS: 247 18:42:04 -174.907747 0.7435 BFGS: 248 18:42:04 -174.911682 0.7236 BFGS: 249 18:42:05 -174.911222 0.3070 BFGS: 250 18:42:06 -174.912109 0.2983 BFGS: 251 18:42:07 -174.909846 0.7322 BFGS: 252 18:42:07 -174.912929 0.2902 BFGS: 253 18:42:08 -174.912448 0.7200 BFGS: 254 18:42:09 -174.913098 0.2886 BFGS: 255 18:42:11 -174.912987 0.7176 BFGS: 256 18:42:12 -174.913135 0.2884 BFGS: 257 18:42:13 -174.913102 0.7171 BFGS: 258 18:42:14 -174.913139 0.7169 BFGS: 259 18:42:15 -174.910309 0.3303 BFGS: 260 18:42:16 -174.911340 0.3117 BFGS: 261 18:42:17 -174.911163 0.7255 BFGS: 262 18:42:18 -174.912271 0.2979 BFGS: 263 18:42:18 -174.912847 0.2908 BFGS: 264 18:42:20 -174.907951 0.7395 BFGS: 265 18:42:21 -174.912026 0.7220 BFGS: 266 18:42:22 -174.910916 0.3169 BFGS: 267 18:42:23 -174.911876 0.3025 BFGS: 268 18:42:24 -174.910085 0.7302 BFGS: 269 18:42:25 -174.912751 0.2919 BFGS: 270 18:42:26 -174.912789 0.7186 BFGS: 271 18:42:27 -174.912929 0.2900 BFGS: 272 18:42:28 -174.913049 0.2887 BFGS: 273 18:42:29 -174.907564 0.7425 BFGS: 274 18:42:30 -174.911630 0.7237 BFGS: 275 18:42:31 -174.911166 0.3089 BFGS: 276 18:42:34 -174.912081 0.2989 BFGS: 277 18:42:36 -174.909731 0.7321 BFGS: 278 18:42:37 -174.912926 0.2901 BFGS: 279 18:42:38 -174.912433 0.7201 BFGS: 280 18:42:39 -174.913100 0.2884 BFGS: 281 18:42:40 -174.912993 0.7176 BFGS: 282 18:42:40 -174.913137 0.2881 BFGS: 283 18:42:41 -174.913113 0.7171 BFGS: 284 18:42:42 -174.913145 0.2882 BFGS: 285 18:42:42 -174.913139 0.7170 BFGS: 286 18:42:43 -174.913147 0.7168 BFGS: 287 18:42:44 -174.907906 0.5858 BFGS: 288 18:42:45 -174.910811 0.3866 BFGS: 289 18:42:47 -174.909429 0.7561 BFGS: 290 18:42:48 -174.912398 0.3013 BFGS: 291 18:42:49 -174.913060 0.2882 BFGS: 292 18:42:51 -174.904313 0.8106 BFGS: 293 18:42:52 -174.911169 0.7324 BFGS: 294 18:42:54 -174.909842 0.4217 BFGS: 295 18:42:54 -174.911636 0.3233 BFGS: 296 18:42:56 -174.907889 0.7622 BFGS: 297 18:42:57 -174.912858 0.2901 BFGS: 298 18:42:58 -174.912235 0.7242 BFGS: 299 18:42:59 -174.913057 0.2880 BFGS: 300 18:43:00 -174.913028 0.7185 BFGS: 301 18:43:01 -174.913100 0.2875 BFGS: 302 18:43:02 -174.913129 0.2872 BFGS: 303 18:43:03 -174.905026 0.7861 BFGS: 304 18:43:04 -174.911042 0.7271 BFGS: 305 18:43:05 -174.910479 0.3237 BFGS: 306 18:43:07 -174.911780 0.3038 BFGS: 307 18:43:08 -174.908308 0.7510 BFGS: 308 18:43:09 -174.912880 0.2898 BFGS: 309 18:43:10 -174.912210 0.7212 BFGS: 310 18:43:11 -174.913097 0.2880 BFGS: 311 18:43:11 -174.912950 0.7178 BFGS: 312 18:43:13 -174.913142 0.2877 BFGS: 313 18:43:14 -174.913105 0.7172 BFGS: 314 18:43:15 -174.913153 0.2871 BFGS: 315 18:43:16 -174.913139 0.7170 BFGS: 316 18:43:17 -174.913149 0.7170 BFGS: 317 18:43:18 -174.907087 0.5999 BFGS: 318 18:43:19 -174.910307 0.4029 BFGS: 319 18:43:20 -174.908847 0.7541 BFGS: 320 18:43:21 -174.912193 0.3075 BFGS: 321 18:43:23 -174.913009 0.2885 BFGS: 322 18:43:24 -174.901449 0.8351 BFGS: 323 18:43:24 -174.910673 0.7355 BFGS: 324 18:43:26 -174.908539 0.4880 BFGS: 325 18:43:27 -174.911108 0.3426 BFGS: 326 18:43:28 -174.906178 0.7746 BFGS: 327 18:43:28 -174.912754 0.2916 BFGS: 328 18:43:29 -174.912039 0.7256 BFGS: 329 18:43:29 -174.913003 0.2886 BFGS: 330 18:43:31 -174.913087 0.7184 BFGS: 331 18:43:32 -174.913055 0.2881 BFGS: 332 18:43:32 -174.913090 0.2877 BFGS: 333 18:43:33 -174.902146 0.7736 BFGS: 334 18:43:34 -174.910255 0.7297 BFGS: 335 18:43:36 -174.909563 0.3207 BFGS: 336 18:43:37 -174.911209 0.3063 BFGS: 337 18:43:39 -174.906678 0.7479 BFGS: 338 18:43:41 -174.912677 0.2920 BFGS: 339 18:43:42 -174.912075 0.7217 BFGS: 340 18:43:45 -174.912969 0.2891 BFGS: 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-174.911585 0.3029 BFGS: 368 18:44:20 -174.908087 0.7513 BFGS: 369 18:44:21 -174.912755 0.2918 BFGS: 370 18:44:23 -174.912392 0.7207 BFGS: 371 18:44:24 -174.912986 0.2901 BFGS: 372 18:44:24 -174.913143 0.2890 BFGS: 373 18:44:25 -174.904506 0.7800 BFGS: 374 18:44:27 -174.910882 0.7288 BFGS: 375 18:44:28 -174.910402 0.3133 BFGS: 376 18:44:28 -174.911685 0.3016 BFGS: 377 18:44:30 -174.908092 0.7485 BFGS: 378 18:44:30 -174.912821 0.2915 BFGS: 379 18:44:31 -174.912276 0.7212 BFGS: 380 18:44:32 -174.913048 0.2897 BFGS: 381 18:44:33 -174.913086 0.7173 BFGS: 382 18:44:35 -174.913096 0.2894 BFGS: 383 18:44:38 -174.913128 0.2891 BFGS: 384 18:44:40 -174.905527 0.7681 BFGS: 385 18:44:41 -174.911131 0.7273 BFGS: 386 18:44:42 -174.910683 0.3102 BFGS: 387 18:44:43 -174.911832 0.3001 BFGS: 388 18:44:43 -174.908650 0.7434 BFGS: 389 18:44:45 -174.912863 0.2912 BFGS: 390 18:44:46 -174.912345 0.7208 BFGS: 391 18:44:47 -174.913071 0.2896 BFGS: 392 18:44:47 -174.913073 0.7174 BFGS: 393 18:44:48 -174.913115 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0.7290 BFGS: 8038 20:30:17 -174.912958 0.2923 BFGS: 8039 20:30:18 -174.913368 0.7171 BFGS: 8040 20:30:19 -174.913085 0.2910 BFGS: 8041 20:30:19 -174.913173 0.2900 BFGS: 8042 20:30:20 -174.911494 0.7393 BFGS: 8043 20:30:21 -174.912427 0.7213 BFGS: 8044 20:30:22 -174.911592 0.3065 BFGS: 8045 20:30:23 -174.912287 0.2994 BFGS: 8046 20:30:24 -174.910807 0.7287 BFGS: 8047 20:30:25 -174.912932 0.2926 BFGS: 8048 20:30:26 -174.913360 0.2880 BFGS: 8049 20:30:27 -174.911010 0.7417 BFGS: 8050 20:30:27 -174.911978 0.7233 BFGS: 8051 20:30:28 -174.911788 0.3046 BFGS: 8052 20:30:29 -174.912469 0.2975 BFGS: 8053 20:30:29 -174.910366 0.7307 BFGS: 8054 20:30:30 -174.913100 0.2908 BFGS: 8055 20:30:31 -174.913027 0.7186 BFGS: 8056 20:30:31 -174.913225 0.2895 BFGS: 8057 20:30:32 -174.913312 0.2885 BFGS: 8058 20:30:32 -174.911137 0.7410 BFGS: 8059 20:30:33 -174.912096 0.7228 BFGS: 8060 20:30:35 -174.911737 0.3051 BFGS: 8061 20:30:35 -174.912422 0.2980 BFGS: 8062 20:30:36 -174.910481 0.7301 BFGS: 8063 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0.2906 BFGS: 8548 20:36:49 -174.912982 0.7188 BFGS: 8549 20:36:49 -174.913243 0.2893 BFGS: 8550 20:36:50 -174.913330 0.2883 BFGS: 8551 20:36:50 -174.911095 0.7412 BFGS: 8552 20:36:51 -174.912053 0.7229 BFGS: 8553 20:36:52 -174.911757 0.3049 BFGS: 8554 20:36:53 -174.912440 0.2978 BFGS: 8555 20:36:54 -174.910441 0.7303 BFGS: 8556 20:36:54 -174.913073 0.2911 BFGS: 8557 20:36:55 -174.913093 0.7183 BFGS: 8558 20:36:56 -174.913198 0.2898 BFGS: 8559 20:36:57 -174.913285 0.2888 BFGS: 8560 20:36:57 -174.911211 0.7406 BFGS: 8561 20:36:58 -174.912161 0.7225 BFGS: 8562 20:36:59 -174.911710 0.3054 BFGS: 8563 20:37:00 -174.912396 0.2983 BFGS: 8564 20:37:01 -174.910547 0.7298 BFGS: 8565 20:37:02 -174.913033 0.2915 BFGS: 8566 20:37:02 -174.913191 0.7178 BFGS: 8567 20:37:03 -174.913158 0.2902 BFGS: 8568 20:37:03 -174.913246 0.2892 BFGS: 8569 20:37:04 -174.911313 0.7401 BFGS: 8570 20:37:04 -174.912256 0.7220 BFGS: 8571 20:37:05 -174.911669 0.3058 BFGS: 8572 20:37:06 -174.912358 0.2986 BFGS: 8573 20:37:07 -174.910640 0.7294 BFGS: 8574 20:37:07 -174.912997 0.2919 BFGS: 8575 20:37:08 -174.913276 0.7175 BFGS: 8576 20:37:09 -174.913123 0.2906 BFGS: 8577 20:37:09 -174.913211 0.2896 BFGS: 8578 20:37:10 -174.911402 0.7397 BFGS: 8579 20:37:10 -174.912339 0.7217 BFGS: 8580 20:37:11 -174.911633 0.3061 BFGS: 8581 20:37:12 -174.912325 0.2990 BFGS: 8582 20:37:12 -174.910721 0.7290 BFGS: 8583 20:37:13 -174.912966 0.2922 BFGS: 8584 20:37:14 -174.913351 0.7171 BFGS: 8585 20:37:15 -174.913093 0.2909 BFGS: 8586 20:37:16 -174.913181 0.2900 BFGS: 8587 20:37:16 -174.911480 0.7394 BFGS: 8588 20:37:17 -174.912411 0.7213 BFGS: 8589 20:37:17 -174.911602 0.3064 BFGS: 8590 20:37:18 -174.912295 0.2993 BFGS: 8591 20:37:19 -174.910792 0.7287 BFGS: 8592 20:37:19 -174.912939 0.2925 BFGS: 8593 20:37:20 -174.913366 0.2879 BFGS: 8594 20:37:20 -174.910999 0.7417 BFGS: 8595 20:37:21 -174.911964 0.7233 BFGS: 8596 20:37:22 -174.911796 0.3045 BFGS: 8597 20:37:23 -174.912476 0.2974 BFGS: 8598 20:37:23 -174.910354 0.7307 BFGS: 8599 20:37:24 -174.913106 0.2907 BFGS: 8600 20:37:26 -174.913013 0.7186 BFGS: 8601 20:37:26 -174.913230 0.2894 BFGS: 8602 20:37:27 -174.913317 0.2885 BFGS: 8603 20:37:28 -174.911127 0.7410 BFGS: 8604 20:37:29 -174.912083 0.7228 BFGS: 8605 20:37:29 -174.911744 0.3051 BFGS: 8606 20:37:30 -174.912428 0.2979 BFGS: 8607 20:37:31 -174.910471 0.7302 BFGS: 8608 20:37:32 -174.913062 0.2912 BFGS: 8609 20:37:32 -174.913121 0.7182 BFGS: 8610 20:37:33 -174.913187 0.2899 BFGS: 8611 20:37:33 -174.913274 0.2889 BFGS: 8612 20:37:34 -174.911240 0.7405 BFGS: 8613 20:37:35 -174.912188 0.7223 BFGS: 8614 20:37:36 -174.911699 0.3055 BFGS: 8615 20:37:36 -174.912386 0.2984 BFGS: 8616 20:37:37 -174.910573 0.7297 BFGS: 8617 20:37:37 -174.913023 0.2916 BFGS: 8618 20:37:38 -174.913215 0.7177 BFGS: 8619 20:37:39 -174.913148 0.2903 BFGS: 8620 20:37:40 -174.913236 0.2893 BFGS: 8621 20:37:41 -174.911338 0.7400 BFGS: 8622 20:37:41 -174.912279 0.7219 BFGS: 8623 20:37:42 -174.911659 0.3059 BFGS: 8624 20:37:42 -174.912349 0.2987 BFGS: 8625 20:37:43 -174.910663 0.7293 BFGS: 8626 20:37:44 -174.912988 0.2920 BFGS: 8627 20:37:45 -174.913297 0.7174 BFGS: 8628 20:37:46 -174.913115 0.2907 BFGS: 8629 20:37:47 -174.913203 0.2897 BFGS: 8630 20:37:48 -174.911424 0.7396 BFGS: 8631 20:37:48 -174.912359 0.7216 BFGS: 8632 20:37:49 -174.911624 0.3062 BFGS: 8633 20:37:49 -174.912317 0.2991 BFGS: 8634 20:37:50 -174.910741 0.7290 BFGS: 8635 20:37:51 -174.912958 0.2923 BFGS: 8636 20:37:52 -174.913369 0.7171 BFGS: 8637 20:37:52 -174.913085 0.2910 BFGS: 8638 20:37:53 -174.913173 0.2900 BFGS: 8639 20:37:53 -174.911500 0.7393 BFGS: 8640 20:37:54 -174.912429 0.7213 BFGS: 8641 20:37:55 -174.911594 0.3065 BFGS: 8642 20:37:56 -174.912288 0.2994 BFGS: 8643 20:37:56 -174.910810 0.7286 BFGS: 8644 20:37:57 -174.912932 0.2926 BFGS: 8645 20:37:57 -174.913360 0.2880 BFGS: 8646 20:37:58 -174.911016 0.7417 BFGS: 8647 20:37:59 -174.911980 0.7233 BFGS: 8648 20:37:59 -174.911789 0.3046 BFGS: 8649 20:38:00 -174.912469 0.2975 BFGS: 8650 20:38:01 -174.910369 0.7307 BFGS: 8651 20:38:01 -174.913101 0.2908 BFGS: 8652 20:38:02 -174.913028 0.7186 BFGS: 8653 20:38:03 -174.913225 0.2895 BFGS: 8654 20:38:03 -174.913311 0.2885 BFGS: 8655 20:38:04 -174.911143 0.7410 BFGS: 8656 20:38:05 -174.912097 0.7227 BFGS: 8657 20:38:05 -174.911738 0.3051 BFGS: 8658 20:38:06 -174.912422 0.2980 BFGS: 8659 20:38:07 -174.910485 0.7301 BFGS: 8660 20:38:07 -174.913057 0.2913 BFGS: 8661 20:38:08 -174.913133 0.7181 BFGS: 8662 20:38:09 -174.913182 0.2899 BFGS: 8663 20:38:10 -174.913269 0.2890 BFGS: 8664 20:38:10 -174.911253 0.7404 BFGS: 8665 20:38:11 -174.912200 0.7223 BFGS: 8666 20:38:11 -174.911694 0.3055 BFGS: 8667 20:38:12 -174.912381 0.2984 BFGS: 8668 20:38:13 -174.910585 0.7297 BFGS: 8669 20:38:14 -174.913018 0.2917 BFGS: 8670 20:38:15 -174.913226 0.7177 BFGS: 8671 20:38:16 -174.913144 0.2903 BFGS: 8672 20:38:17 -174.913232 0.2894 BFGS: 8673 20:38:18 -174.911350 0.7400 BFGS: 8674 20:38:19 -174.912290 0.7219 BFGS: 8675 20:38:20 -174.911655 0.3059 BFGS: 8676 20:38:21 -174.912345 0.2988 BFGS: 8677 20:38:21 -174.910674 0.7293 BFGS: 8678 20:38:22 -174.912984 0.2920 BFGS: 8679 20:38:22 -174.913306 0.7173 BFGS: 8680 20:38:23 -174.913111 0.2907 BFGS: 8681 20:38:24 -174.913199 0.2898 BFGS: 8682 20:38:25 -174.911435 0.7396 BFGS: 8683 20:38:25 -174.912368 0.7215 BFGS: 8684 20:38:26 -174.911620 0.3062 BFGS: 8685 20:38:26 -174.912313 0.2991 BFGS: 8686 20:38:27 -174.910751 0.7289 BFGS: 8687 20:38:28 -174.912955 0.2924 BFGS: 8688 20:38:29 -174.913377 0.7170 BFGS: 8689 20:38:29 -174.913082 0.2910 BFGS: 8690 20:38:30 -174.913170 0.2901 BFGS: 8691 20:38:31 -174.911509 0.7392 BFGS: 8692 20:38:32 -174.912437 0.7212 BFGS: 8693 20:38:32 -174.911590 0.3065 BFGS: 8694 20:38:33 -174.912285 0.2994 BFGS: 8695 20:38:33 -174.910818 0.7286 BFGS: 8696 20:38:35 -174.912929 0.2926 BFGS: 8697 20:38:36 -174.913357 0.2881 BFGS: 8698 20:38:37 -174.911025 0.7416 BFGS: 8699 20:38:37 -174.911987 0.7232 BFGS: 8700 20:38:38 -174.911786 0.3046 BFGS: 8701 20:38:39 -174.912467 0.2975 BFGS: 8702 20:38:39 -174.910377 0.7306 BFGS: 8703 20:38:40 -174.913098 0.2908 BFGS: 8704 20:38:41 -174.913034 0.7185 BFGS: 8705 20:38:41 -174.913222 0.2895 BFGS: 8706 20:38:42 -174.913309 0.2886 BFGS: 8707 20:38:43 -174.911150 0.7409 BFGS: 8708 20:38:44 -174.912104 0.7227 BFGS: 8709 20:38:44 -174.911736 0.3051 BFGS: 8710 20:38:45 -174.912420 0.2980 BFGS: 8711 20:38:46 -174.910491 0.7301 BFGS: 8712 20:38:47 -174.913054 0.2913 BFGS: 8713 20:38:48 -174.913139 0.7181 BFGS: 8714 20:38:49 -174.913179 0.2900 BFGS: 8715 20:38:49 -174.913267 0.2890 BFGS: 8716 20:38:50 -174.911260 0.7404 BFGS: 8717 20:38:51 -174.912206 0.7223 BFGS: 8718 20:38:51 -174.911691 0.3056 BFGS: 8719 20:38:52 -174.912379 0.2984 BFGS: 8720 20:38:53 -174.910591 0.7296 BFGS: 8721 20:38:53 -174.913016 0.2917 BFGS: 8722 20:38:54 -174.913231 0.7177 BFGS: 8723 20:38:55 -174.913142 0.2904 BFGS: 8724 20:38:55 -174.913230 0.2894 BFGS: 8725 20:38:56 -174.911356 0.7399 BFGS: 8726 20:38:57 -174.912295 0.7219 BFGS: 8727 20:38:58 -174.911653 0.3059 BFGS: 8728 20:38:58 -174.912343 0.2988 BFGS: 8729 20:38:59 -174.910679 0.7292 BFGS: 8730 20:39:00 -174.912983 0.2921 BFGS: 8731 20:39:01 -174.913311 0.7173 BFGS: 8732 20:39:02 -174.913109 0.2907 BFGS: 8733 20:39:03 -174.913197 0.2898 BFGS: 8734 20:39:04 -174.911440 0.7396 BFGS: 8735 20:39:05 -174.912373 0.7215 BFGS: 8736 20:39:05 -174.911619 0.3063 BFGS: 8737 20:39:06 -174.912311 0.2991 BFGS: 8738 20:39:07 -174.910755 0.7289 BFGS: 8739 20:39:08 -174.912953 0.2924 BFGS: 8740 20:39:08 -174.913380 0.2878 BFGS: 8741 20:39:09 -174.910964 0.7419 BFGS: 8742 20:39:10 -174.911931 0.7235 BFGS: 8743 20:39:11 -174.911811 0.3044 BFGS: 8744 20:39:12 -174.912490 0.2973 BFGS: 8745 20:39:13 -174.910321 0.7309 BFGS: 8746 20:39:14 -174.913119 0.2906 BFGS: 8747 20:39:14 -174.912983 0.7188 BFGS: 8748 20:39:15 -174.913243 0.2893 BFGS: 8749 20:39:16 -174.913329 0.2883 BFGS: 8750 20:39:17 -174.911097 0.7412 BFGS: 8751 20:39:18 -174.912054 0.7229 BFGS: 8752 20:39:18 -174.911757 0.3049 BFGS: 8753 20:39:19 -174.912440 0.2978 BFGS: 8754 20:39:20 -174.910443 0.7303 BFGS: 8755 20:39:21 -174.913073 0.2911 BFGS: 8756 20:39:22 -174.913094 0.7183 BFGS: 8757 20:39:23 -174.913198 0.2898 BFGS: 8758 20:39:23 -174.913285 0.2888 BFGS: 8759 20:39:24 -174.911213 0.7406 BFGS: 8760 20:39:24 -174.912162 0.7225 BFGS: 8761 20:39:24 -174.911711 0.3054 BFGS: 8762 20:39:25 -174.912396 0.2983 BFGS: 8763 20:39:26 -174.910549 0.7298 BFGS: 8764 20:39:27 -174.913033 0.2915 BFGS: 8765 20:39:28 -174.913191 0.7178 BFGS: 8766 20:39:29 -174.913158 0.2902 BFGS: 8767 20:39:29 -174.913246 0.2892 BFGS: 8768 20:39:30 -174.911315 0.7401 BFGS: 8769 20:39:31 -174.912257 0.7220 BFGS: 8770 20:39:31 -174.911670 0.3058 BFGS: 8771 20:39:32 -174.912358 0.2986 BFGS: 8772 20:39:34 -174.910641 0.7294 BFGS: 8773 20:39:35 -174.912997 0.2919 BFGS: 8774 20:39:36 -174.913276 0.7175 BFGS: 8775 20:39:36 -174.913123 0.2906 BFGS: 8776 20:39:37 -174.913211 0.2896 BFGS: 8777 20:39:37 -174.911404 0.7397 BFGS: 8778 20:39:38 -174.912339 0.7217 BFGS: 8779 20:39:39 -174.911634 0.3061 BFGS: 8780 20:39:40 -174.912325 0.2990 BFGS: 8781 20:39:40 -174.910722 0.7290 BFGS: 8782 20:39:41 -174.912966 0.2922 BFGS: 8783 20:39:42 -174.913351 0.7171 BFGS: 8784 20:39:43 -174.913093 0.2909 BFGS: 8785 20:39:43 -174.913181 0.2900 BFGS: 8786 20:39:44 -174.911482 0.7394 BFGS: 8787 20:39:44 -174.912412 0.7213 BFGS: 8788 20:39:44 -174.911602 0.3064 BFGS: 8789 20:39:46 -174.912295 0.2993 BFGS: 8790 20:39:47 -174.910794 0.7287 BFGS: 8791 20:39:47 -174.912939 0.2925 BFGS: 8792 20:39:49 -174.913366 0.2880 BFGS: 8793 20:39:49 -174.911001 0.7417 BFGS: 8794 20:39:50 -174.911965 0.7233 BFGS: 8795 20:39:51 -174.911796 0.3045 BFGS: 8796 20:39:51 -174.912476 0.2974 BFGS: 8797 20:39:52 -174.910355 0.7307 BFGS: 8798 20:39:53 -174.913106 0.2907 BFGS: 8799 20:39:54 -174.913014 0.7186 BFGS: 8800 20:39:55 -174.913230 0.2894 BFGS: 8801 20:39:56 -174.913317 0.2885 BFGS: 8802 20:39:57 -174.911130 0.7410 BFGS: 8803 20:39:58 -174.912084 0.7228 BFGS: 8804 20:39:59 -174.911744 0.3050 BFGS: 8805 20:40:01 -174.912428 0.2979 BFGS: 8806 20:40:01 -174.910472 0.7302 BFGS: 8807 20:40:02 -174.913062 0.2912 BFGS: 8808 20:40:03 -174.913121 0.7182 BFGS: 8809 20:40:03 -174.913187 0.2899 BFGS: 8810 20:40:04 -174.913274 0.2889 BFGS: 8811 20:40:04 -174.911242 0.7405 BFGS: 8812 20:40:05 -174.912189 0.7223 BFGS: 8813 20:40:06 -174.911699 0.3055 BFGS: 8814 20:40:07 -174.912386 0.2984 BFGS: 8815 20:40:08 -174.910575 0.7297 BFGS: 8816 20:40:09 -174.913023 0.2916 BFGS: 8817 20:40:09 -174.913215 0.7177 BFGS: 8818 20:40:10 -174.913148 0.2903 BFGS: 8819 20:40:11 -174.913236 0.2894 BFGS: 8820 20:40:11 -174.911340 0.7400 BFGS: 8821 20:40:12 -174.912280 0.7219 BFGS: 8822 20:40:12 -174.911660 0.3059 BFGS: 8823 20:40:13 -174.912349 0.2987 BFGS: 8824 20:40:14 -174.910664 0.7293 BFGS: 8825 20:40:15 -174.912988 0.2920 BFGS: 8826 20:40:16 -174.913297 0.7174 BFGS: 8827 20:40:17 -174.913115 0.2907 BFGS: 8828 20:40:18 -174.913203 0.2897 BFGS: 8829 20:40:19 -174.911426 0.7396 BFGS: 8830 20:40:20 -174.912360 0.7216 BFGS: 8831 20:40:21 -174.911625 0.3062 BFGS: 8832 20:40:22 -174.912317 0.2991 BFGS: 8833 20:40:23 -174.910742 0.7289 BFGS: 8834 20:40:23 -174.912958 0.2923 BFGS: 8835 20:40:24 -174.913369 0.7171 BFGS: 8836 20:40:26 -174.913085 0.2910 BFGS: 8837 20:40:27 -174.913173 0.2900 BFGS: 8838 20:40:27 -174.911501 0.7393 BFGS: 8839 20:40:28 -174.912430 0.7213 BFGS: 8840 20:40:29 -174.911594 0.3065 BFGS: 8841 20:40:30 -174.912288 0.2994 BFGS: 8842 20:40:30 -174.910811 0.7286 BFGS: 8843 20:40:31 -174.912932 0.2926 BFGS: 8844 20:40:32 -174.913360 0.2880 BFGS: 8845 20:40:32 -174.911018 0.7416 BFGS: 8846 20:40:33 -174.911981 0.7233 BFGS: 8847 20:40:34 -174.911789 0.3046 BFGS: 8848 20:40:35 -174.912470 0.2975 BFGS: 8849 20:40:36 -174.910371 0.7307 BFGS: 8850 20:40:37 -174.913101 0.2908 BFGS: 8851 20:40:38 -174.913028 0.7186 BFGS: 8852 20:40:38 -174.913224 0.2895 BFGS: 8853 20:40:39 -174.913311 0.2885 BFGS: 8854 20:40:40 -174.911145 0.7410 BFGS: 8855 20:40:41 -174.912098 0.7227 BFGS: 8856 20:40:42 -174.911739 0.3051 BFGS: 8857 20:40:42 -174.912422 0.2980 BFGS: 8858 20:40:43 -174.910486 0.7301 BFGS: 8859 20:40:43 -174.913057 0.2913 BFGS: 8860 20:40:44 -174.913134 0.7181 BFGS: 8861 20:40:44 -174.913182 0.2899 BFGS: 8862 20:40:46 -174.913269 0.2890 BFGS: 8863 20:40:46 -174.911255 0.7404 BFGS: 8864 20:40:47 -174.912201 0.7223 BFGS: 8865 20:40:47 -174.911694 0.3055 BFGS: 8866 20:40:48 -174.912381 0.2984 BFGS: 8867 20:40:49 -174.910587 0.7297 BFGS: 8868 20:40:50 -174.913018 0.2917 BFGS: 8869 20:40:50 -174.913226 0.7177 BFGS: 8870 20:40:51 -174.913144 0.2903 BFGS: 8871 20:40:52 -174.913232 0.2894 BFGS: 8872 20:40:53 -174.911352 0.7400 BFGS: 8873 20:40:54 -174.912291 0.7219 BFGS: 8874 20:40:54 -174.911655 0.3059 BFGS: 8875 20:40:55 -174.912345 0.2988 BFGS: 8876 20:40:56 -174.910675 0.7293 BFGS: 8877 20:40:57 -174.912984 0.2920 BFGS: 8878 20:40:58 -174.913307 0.7173 BFGS: 8879 20:40:58 -174.913111 0.2907 BFGS: 8880 20:40:59 -174.913199 0.2898 BFGS: 8881 20:41:00 -174.911437 0.7396 BFGS: 8882 20:41:00 -174.912369 0.7215 BFGS: 8883 20:41:01 -174.911621 0.3062 BFGS: 8884 20:41:02 -174.912313 0.2991 BFGS: 8885 20:41:03 -174.910752 0.7289 BFGS: 8886 20:41:03 -174.912955 0.2924 BFGS: 8887 20:41:03 -174.913378 0.7170 BFGS: 8888 20:41:03 -174.913082 0.2910 BFGS: 8889 20:41:04 -174.913170 0.2901 BFGS: 8890 20:41:05 -174.911511 0.7392 BFGS: 8891 20:41:06 -174.912438 0.7212 BFGS: 8892 20:41:07 -174.911591 0.3065 BFGS: 8893 20:41:08 -174.912285 0.2994 BFGS: 8894 20:41:08 -174.910819 0.7286 BFGS: 8895 20:41:09 -174.912929 0.2926 BFGS: 8896 20:41:09 -174.913357 0.2881 BFGS: 8897 20:41:10 -174.911027 0.7416 BFGS: 8898 20:41:11 -174.911988 0.7232 BFGS: 8899 20:41:11 -174.911786 0.3046 BFGS: 8900 20:41:12 -174.912467 0.2975 BFGS: 8901 20:41:13 -174.910378 0.7306 BFGS: 8902 20:41:14 -174.913098 0.2908 BFGS: 8903 20:41:15 -174.913035 0.7185 BFGS: 8904 20:41:16 -174.913222 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0.7219 BFGS: 9670 20:49:54 -174.911657 0.3059 BFGS: 9671 20:49:55 -174.912346 0.2988 BFGS: 9672 20:49:56 -174.910679 0.7292 BFGS: 9673 20:49:56 -174.912985 0.2920 BFGS: 9674 20:49:57 -174.913308 0.7173 BFGS: 9675 20:49:57 -174.913111 0.2907 BFGS: 9676 20:49:58 -174.913199 0.2898 BFGS: 9677 20:49:59 -174.911444 0.7395 BFGS: 9678 20:49:59 -174.912372 0.7215 BFGS: 9679 20:50:00 -174.911623 0.3062 BFGS: 9680 20:50:01 -174.912314 0.2991 BFGS: 9681 20:50:02 -174.910756 0.7289 BFGS: 9682 20:50:02 -174.912955 0.2924 BFGS: 9683 20:50:03 -174.913379 0.7170 BFGS: 9684 20:50:04 -174.913082 0.2910 BFGS: 9685 20:50:05 -174.913170 0.2901 BFGS: 9686 20:50:05 -174.911518 0.7392 BFGS: 9687 20:50:06 -174.912440 0.7212 BFGS: 9688 20:50:07 -174.911593 0.3065 BFGS: 9689 20:50:07 -174.912286 0.2994 BFGS: 9690 20:50:08 -174.910824 0.7286 BFGS: 9691 20:50:09 -174.912929 0.2926 BFGS: 9692 20:50:09 -174.913356 0.2881 BFGS: 9693 20:50:09 -174.911035 0.7416 BFGS: 9694 20:50:10 -174.911991 0.7232 BFGS: 9695 20:50:11 -174.911788 0.3046 BFGS: 9696 20:50:12 -174.912468 0.2975 BFGS: 9697 20:50:13 -174.910383 0.7306 BFGS: 9698 20:50:13 -174.913098 0.2908 BFGS: 9699 20:50:14 -174.913036 0.7185 BFGS: 9700 20:50:15 -174.913222 0.2895 BFGS: 9701 20:50:15 -174.913308 0.2886 BFGS: 9702 20:50:16 -174.911160 0.7409 BFGS: 9703 20:50:17 -174.912108 0.7227 BFGS: 9704 20:50:17 -174.911738 0.3051 BFGS: 9705 20:50:17 -174.912421 0.2980 BFGS: 9706 20:50:18 -174.910497 0.7301 BFGS: 9707 20:50:19 -174.913054 0.2913 BFGS: 9708 20:50:19 -174.913141 0.7181 BFGS: 9709 20:50:20 -174.913179 0.2900 BFGS: 9710 20:50:21 -174.913266 0.2890 BFGS: 9711 20:50:22 -174.911270 0.7403 BFGS: 9712 20:50:22 -174.912209 0.7222 BFGS: 9713 20:50:23 -174.911694 0.3055 BFGS: 9714 20:50:23 -174.912380 0.2984 BFGS: 9715 20:50:24 -174.910597 0.7296 BFGS: 9716 20:50:24 -174.913016 0.2917 BFGS: 9717 20:50:25 -174.913233 0.7177 BFGS: 9718 20:50:26 -174.913142 0.2904 BFGS: 9719 20:50:26 -174.913229 0.2894 BFGS: 9720 20:50:27 -174.911365 0.7399 BFGS: 9721 20:50:28 -174.912298 0.7218 BFGS: 9722 20:50:29 -174.911655 0.3059 BFGS: 9723 20:50:30 -174.912344 0.2988 BFGS: 9724 20:50:30 -174.910684 0.7292 BFGS: 9725 20:50:31 -174.912983 0.2921 BFGS: 9726 20:50:32 -174.913313 0.7173 BFGS: 9727 20:50:32 -174.913109 0.2907 BFGS: 9728 20:50:33 -174.913197 0.2898 BFGS: 9729 20:50:34 -174.911449 0.7395 BFGS: 9730 20:50:34 -174.912376 0.7215 BFGS: 9731 20:50:34 -174.911621 0.3062 BFGS: 9732 20:50:34 -174.912312 0.2991 BFGS: 9733 20:50:34 -174.910761 0.7289 BFGS: 9734 20:50:35 -174.912953 0.2924 BFGS: 9735 20:50:35 -174.913380 0.2878 BFGS: 9736 20:50:35 -174.910974 0.7418 BFGS: 9737 20:50:36 -174.911934 0.7235 BFGS: 9738 20:50:36 -174.911813 0.3043 BFGS: 9739 20:50:37 -174.912490 0.2973 BFGS: 9740 20:50:38 -174.910327 0.7309 BFGS: 9741 20:50:38 -174.913119 0.2906 BFGS: 9742 20:50:39 -174.912985 0.7188 BFGS: 9743 20:50:39 -174.913242 0.2893 BFGS: 9744 20:50:40 -174.913329 0.2883 BFGS: 9745 20:50:40 -174.911107 0.7411 BFGS: 9746 20:50:41 -174.912058 0.7229 BFGS: 9747 20:50:41 -174.911759 0.3049 BFGS: 9748 20:50:42 -174.912441 0.2978 BFGS: 9749 20:50:42 -174.910449 0.7303 BFGS: 9750 20:50:43 -174.913073 0.2911 BFGS: 9751 20:50:44 -174.913096 0.7183 BFGS: 9752 20:50:45 -174.913197 0.2898 BFGS: 9753 20:50:45 -174.913284 0.2888 BFGS: 9754 20:50:47 -174.911223 0.7406 BFGS: 9755 20:50:47 -174.912166 0.7224 BFGS: 9756 20:50:48 -174.911713 0.3054 BFGS: 9757 20:50:49 -174.912397 0.2982 BFGS: 9758 20:50:49 -174.910554 0.7298 BFGS: 9759 20:50:50 -174.913033 0.2915 BFGS: 9760 20:50:51 -174.913193 0.7178 BFGS: 9761 20:50:52 -174.913158 0.2902 BFGS: 9762 20:50:52 -174.913245 0.2893 BFGS: 9763 20:50:53 -174.911325 0.7401 BFGS: 9764 20:50:53 -174.912260 0.7220 BFGS: 9765 20:50:54 -174.911672 0.3058 BFGS: 9766 20:50:54 -174.912359 0.2986 BFGS: 9767 20:50:55 -174.910647 0.7294 BFGS: 9768 20:50:55 -174.912997 0.2919 BFGS: 9769 20:50:56 -174.913278 0.7175 BFGS: 9770 20:50:57 -174.913123 0.2906 BFGS: 9771 20:50:57 -174.913211 0.2896 BFGS: 9772 20:50:58 -174.911413 0.7397 BFGS: 9773 20:50:58 -174.912343 0.7216 BFGS: 9774 20:50:59 -174.911636 0.3061 BFGS: 9775 20:50:59 -174.912326 0.2990 BFGS: 9776 20:51:00 -174.910728 0.7290 BFGS: 9777 20:51:01 -174.912966 0.2922 BFGS: 9778 20:51:01 -174.913353 0.7171 BFGS: 9779 20:51:02 -174.913092 0.2909 BFGS: 9780 20:51:03 -174.913181 0.2900 BFGS: 9781 20:51:03 -174.911491 0.7393 BFGS: 9782 20:51:04 -174.912415 0.7213 BFGS: 9783 20:51:04 -174.911604 0.3064 BFGS: 9784 20:51:05 -174.912297 0.2993 BFGS: 9785 20:51:05 -174.910799 0.7287 BFGS: 9786 20:51:06 -174.912939 0.2925 BFGS: 9787 20:51:06 -174.913366 0.2880 BFGS: 9788 20:51:07 -174.911011 0.7417 BFGS: 9789 20:51:07 -174.911969 0.7233 BFGS: 9790 20:51:08 -174.911798 0.3045 BFGS: 9791 20:51:09 -174.912477 0.2974 BFGS: 9792 20:51:09 -174.910361 0.7307 BFGS: 9793 20:51:10 -174.913106 0.2907 BFGS: 9794 20:51:11 -174.913016 0.7186 BFGS: 9795 20:51:11 -174.913230 0.2894 BFGS: 9796 20:51:12 -174.913316 0.2885 BFGS: 9797 20:51:12 -174.911139 0.7410 BFGS: 9798 20:51:13 -174.912088 0.7228 BFGS: 9799 20:51:13 -174.911747 0.3050 BFGS: 9800 20:51:14 -174.912429 0.2979 BFGS: 9801 20:51:15 -174.910478 0.7302 BFGS: 9802 20:51:16 -174.913062 0.2912 BFGS: 9803 20:51:17 -174.913123 0.7181 BFGS: 9804 20:51:18 -174.913186 0.2899 BFGS: 9805 20:51:18 -174.913273 0.2889 BFGS: 9806 20:51:19 -174.911252 0.7404 BFGS: 9807 20:51:19 -174.912192 0.7223 BFGS: 9808 20:51:20 -174.911701 0.3055 BFGS: 9809 20:51:21 -174.912387 0.2984 BFGS: 9810 20:51:21 -174.910580 0.7297 BFGS: 9811 20:51:22 -174.913023 0.2916 BFGS: 9812 20:51:23 -174.913217 0.7177 BFGS: 9813 20:51:23 -174.913148 0.2903 BFGS: 9814 20:51:24 -174.913236 0.2894 BFGS: 9815 20:51:25 -174.911350 0.7400 BFGS: 9816 20:51:26 -174.912283 0.7219 BFGS: 9817 20:51:27 -174.911662 0.3058 BFGS: 9818 20:51:27 -174.912350 0.2987 BFGS: 9819 20:51:28 -174.910670 0.7293 BFGS: 9820 20:51:29 -174.912988 0.2920 BFGS: 9821 20:51:30 -174.913299 0.7174 BFGS: 9822 20:51:30 -174.913114 0.2907 BFGS: 9823 20:51:31 -174.913202 0.2897 BFGS: 9824 20:51:32 -174.911436 0.7396 BFGS: 9825 20:51:32 -174.912363 0.7216 BFGS: 9826 20:51:32 -174.911627 0.3062 BFGS: 9827 20:51:33 -174.912318 0.2991 BFGS: 9828 20:51:34 -174.910748 0.7289 BFGS: 9829 20:51:35 -174.912958 0.2923 BFGS: 9830 20:51:36 -174.913371 0.7170 BFGS: 9831 20:51:36 -174.913085 0.2910 BFGS: 9832 20:51:37 -174.913173 0.2900 BFGS: 9833 20:51:37 -174.911511 0.7392 BFGS: 9834 20:51:38 -174.912433 0.7212 BFGS: 9835 20:51:39 -174.911597 0.3065 BFGS: 9836 20:51:40 -174.912289 0.2993 BFGS: 9837 20:51:40 -174.910817 0.7286 BFGS: 9838 20:51:41 -174.912932 0.2926 BFGS: 9839 20:51:41 -174.913359 0.2880 BFGS: 9840 20:51:42 -174.911028 0.7416 BFGS: 9841 20:51:42 -174.911985 0.7233 BFGS: 9842 20:51:43 -174.911792 0.3045 BFGS: 9843 20:51:43 -174.912471 0.2975 BFGS: 9844 20:51:44 -174.910377 0.7306 BFGS: 9845 20:51:44 -174.913100 0.2908 BFGS: 9846 20:51:45 -174.913030 0.7186 BFGS: 9847 20:51:46 -174.913224 0.2895 BFGS: 9848 20:51:46 -174.913311 0.2885 BFGS: 9849 20:51:47 -174.911155 0.7409 BFGS: 9850 20:51:47 -174.912102 0.7227 BFGS: 9851 20:51:48 -174.911741 0.3051 BFGS: 9852 20:51:48 -174.912423 0.2980 BFGS: 9853 20:51:49 -174.910492 0.7301 BFGS: 9854 20:51:50 -174.913057 0.2913 BFGS: 9855 20:51:50 -174.913135 0.7181 BFGS: 9856 20:51:51 -174.913181 0.2899 BFGS: 9857 20:51:52 -174.913268 0.2890 BFGS: 9858 20:51:53 -174.911265 0.7404 BFGS: 9859 20:51:53 -174.912204 0.7223 BFGS: 9860 20:51:54 -174.911696 0.3055 BFGS: 9861 20:51:54 -174.912382 0.2984 BFGS: 9862 20:51:55 -174.910593 0.7296 BFGS: 9863 20:51:55 -174.913018 0.2917 BFGS: 9864 20:51:56 -174.913228 0.7177 BFGS: 9865 20:51:56 -174.913144 0.2903 BFGS: 9866 20:51:57 -174.913231 0.2894 BFGS: 9867 20:51:58 -174.911362 0.7399 BFGS: 9868 20:51:58 -174.912294 0.7219 BFGS: 9869 20:51:58 -174.911657 0.3059 BFGS: 9870 20:51:59 -174.912346 0.2988 BFGS: 9871 20:51:59 -174.910680 0.7292 BFGS: 9872 20:52:00 -174.912985 0.2920 BFGS: 9873 20:52:01 -174.913308 0.7173 BFGS: 9874 20:52:01 -174.913111 0.2907 BFGS: 9875 20:52:02 -174.913198 0.2898 BFGS: 9876 20:52:03 -174.911446 0.7395 BFGS: 9877 20:52:04 -174.912372 0.7215 BFGS: 9878 20:52:05 -174.911623 0.3062 BFGS: 9879 20:52:05 -174.912314 0.2991 BFGS: 9880 20:52:06 -174.910757 0.7289 BFGS: 9881 20:52:07 -174.912955 0.2924 BFGS: 9882 20:52:07 -174.913379 0.7170 BFGS: 9883 20:52:08 -174.913081 0.2910 BFGS: 9884 20:52:09 -174.913170 0.2901 BFGS: 9885 20:52:10 -174.911520 0.7392 BFGS: 9886 20:52:11 -174.912441 0.7212 BFGS: 9887 20:52:11 -174.911593 0.3065 BFGS: 9888 20:52:13 -174.912286 0.2994 BFGS: 9889 20:52:13 -174.910825 0.7286 BFGS: 9890 20:52:14 -174.912929 0.2926 BFGS: 9891 20:52:14 -174.913356 0.2881 BFGS: 9892 20:52:15 -174.911037 0.7416 BFGS: 9893 20:52:16 -174.911992 0.7232 BFGS: 9894 20:52:16 -174.911789 0.3046 BFGS: 9895 20:52:17 -174.912468 0.2975 BFGS: 9896 20:52:18 -174.910384 0.7306 BFGS: 9897 20:52:19 -174.913098 0.2908 BFGS: 9898 20:52:19 -174.913037 0.7185 BFGS: 9899 20:52:20 -174.913221 0.2895 BFGS: 9900 20:52:20 -174.913308 0.2886 BFGS: 9901 20:52:21 -174.911162 0.7409 BFGS: 9902 20:52:22 -174.912108 0.7227 BFGS: 9903 20:52:22 -174.911738 0.3051 BFGS: 9904 20:52:23 -174.912421 0.2980 BFGS: 9905 20:52:24 -174.910499 0.7301 BFGS: 9906 20:52:24 -174.913054 0.2913 BFGS: 9907 20:52:25 -174.913141 0.7181 BFGS: 9908 20:52:26 -174.913179 0.2900 BFGS: 9909 20:52:27 -174.913266 0.2890 BFGS: 9910 20:52:28 -174.911271 0.7403 BFGS: 9911 20:52:28 -174.912210 0.7222 BFGS: 9912 20:52:29 -174.911694 0.3055 BFGS: 9913 20:52:29 -174.912380 0.2984 BFGS: 9914 20:52:30 -174.910598 0.7296 BFGS: 9915 20:52:30 -174.913016 0.2917 BFGS: 9916 20:52:31 -174.913233 0.7177 BFGS: 9917 20:52:32 -174.913142 0.2904 BFGS: 9918 20:52:33 -174.913229 0.2894 BFGS: 9919 20:52:34 -174.911367 0.7399 BFGS: 9920 20:52:34 -174.912299 0.7218 BFGS: 9921 20:52:35 -174.911655 0.3059 BFGS: 9922 20:52:36 -174.912344 0.2988 BFGS: 9923 20:52:37 -174.910686 0.7292 BFGS: 9924 20:52:37 -174.912983 0.2921 BFGS: 9925 20:52:38 -174.913313 0.7173 BFGS: 9926 20:52:39 -174.913109 0.2907 BFGS: 9927 20:52:39 -174.913197 0.2898 BFGS: 9928 20:52:40 -174.911451 0.7395 BFGS: 9929 20:52:40 -174.912377 0.7215 BFGS: 9930 20:52:41 -174.911621 0.3062 BFGS: 9931 20:52:41 -174.912312 0.2991 BFGS: 9932 20:52:42 -174.910762 0.7289 BFGS: 9933 20:52:43 -174.912953 0.2924 BFGS: 9934 20:52:44 -174.913380 0.2878 BFGS: 9935 20:52:44 -174.910976 0.7418 BFGS: 9936 20:52:45 -174.911935 0.7235 BFGS: 9937 20:52:45 -174.911813 0.3043 BFGS: 9938 20:52:46 -174.912491 0.2973 BFGS: 9939 20:52:46 -174.910329 0.7309 BFGS: 9940 20:52:46 -174.913119 0.2906 BFGS: 9941 20:52:46 -174.912985 0.7188 BFGS: 9942 20:52:46 -174.913242 0.2893 BFGS: 9943 20:52:47 -174.913329 0.2883 BFGS: 9944 20:52:48 -174.911109 0.7411 BFGS: 9945 20:52:49 -174.912059 0.7229 BFGS: 9946 20:52:50 -174.911760 0.3049 BFGS: 9947 20:52:50 -174.912441 0.2978 BFGS: 9948 20:52:51 -174.910450 0.7303 BFGS: 9949 20:52:52 -174.913073 0.2911 BFGS: 9950 20:52:53 -174.913096 0.7183 BFGS: 9951 20:52:53 -174.913197 0.2898 BFGS: 9952 20:52:54 -174.913284 0.2888 BFGS: 9953 20:52:55 -174.911225 0.7405 BFGS: 9954 20:52:55 -174.912166 0.7224 BFGS: 9955 20:52:56 -174.911713 0.3053 BFGS: 9956 20:52:57 -174.912398 0.2982 BFGS: 9957 20:52:58 -174.910556 0.7298 BFGS: 9958 20:52:58 -174.913033 0.2915 BFGS: 9959 20:52:59 -174.913194 0.7178 BFGS: 9960 20:53:00 -174.913158 0.2902 BFGS: 9961 20:53:01 -174.913245 0.2893 BFGS: 9962 20:53:01 -174.911326 0.7401 BFGS: 9963 20:53:02 -174.912261 0.7220 BFGS: 9964 20:53:02 -174.911672 0.3057 BFGS: 9965 20:53:03 -174.912360 0.2986 BFGS: 9966 20:53:04 -174.910648 0.7294 BFGS: 9967 20:53:04 -174.912997 0.2919 BFGS: 9968 20:53:05 -174.913278 0.7175 BFGS: 9969 20:53:06 -174.913123 0.2906 BFGS: 9970 20:53:06 -174.913211 0.2896 BFGS: 9971 20:53:07 -174.911415 0.7396 BFGS: 9972 20:53:08 -174.912343 0.7216 BFGS: 9973 20:53:09 -174.911636 0.3061 BFGS: 9974 20:53:10 -174.912326 0.2990 BFGS: 9975 20:53:10 -174.910729 0.7290 BFGS: 9976 20:53:11 -174.912966 0.2922 BFGS: 9977 20:53:12 -174.913353 0.7171 BFGS: 9978 20:53:12 -174.913092 0.2909 BFGS: 9979 20:53:13 -174.913180 0.2900 BFGS: 9980 20:53:14 -174.911493 0.7393 BFGS: 9981 20:53:14 -174.912415 0.7213 BFGS: 9982 20:53:15 -174.911605 0.3064 BFGS: 9983 20:53:16 -174.912297 0.2993 BFGS: 9984 20:53:16 -174.910800 0.7287 BFGS: 9985 20:53:17 -174.912939 0.2925 BFGS: 9986 20:53:17 -174.913365 0.2880 BFGS: 9987 20:53:17 -174.911013 0.7417 BFGS: 9988 20:53:18 -174.911970 0.7233 BFGS: 9989 20:53:18 -174.911799 0.3045 BFGS: 9990 20:53:19 -174.912477 0.2974 BFGS: 9991 20:53:20 -174.910362 0.7307 BFGS: 9992 20:53:20 -174.913106 0.2907 BFGS: 9993 20:53:21 -174.913016 0.7186 BFGS: 9994 20:53:22 -174.913230 0.2894 BFGS: 9995 20:53:23 -174.913316 0.2885 BFGS: 9996 20:53:24 -174.911141 0.7410 BFGS: 9997 20:53:24 -174.912089 0.7228 BFGS: 9998 20:53:24 -174.911747 0.3050 BFGS: 9999 20:53:24 -174.912429 0.2979 BFGS: 10000 20:53:25 -174.910479 0.7302 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.8217797014018823 eV/Angstrom Maximum stress component: 0.000161557602871961 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[2.92040269e-01 2.81347083e-31 9.21442452e-01] [7.07959731e-01 1.39238097e-31 7.85575477e-02] [7.92040269e-01 5.00000000e-01 9.21442452e-01] [2.07959731e-01 5.00000000e-01 7.85575477e-02] [4.38030936e-01 1.18025420e-32 3.27893309e-01] [5.61969064e-01 1.62683687e-32 6.72106691e-01] [9.38030936e-01 5.00000000e-01 3.27893309e-01] [6.19690642e-02 5.00000000e-01 6.72106691e-01] [1.26057630e-01 7.44018491e-01 2.76757893e-02] [8.73942370e-01 7.44018491e-01 9.72324211e-01] [6.26057630e-01 2.44018491e-01 2.76757893e-02] [3.73942370e-01 2.44018491e-01 9.72324211e-01] [8.73942370e-01 2.55981509e-01 9.72324211e-01] [1.26057630e-01 2.55981509e-01 2.76757893e-02] [3.73942370e-01 7.55981509e-01 9.72324211e-01] [6.26057630e-01 7.55981509e-01 2.76757893e-02] [7.20978076e-02 8.90772300e-01 3.06805275e-01] [9.27902192e-01 8.90772300e-01 6.93194725e-01] [5.72097808e-01 3.90772300e-01 3.06805275e-01] [4.27902192e-01 3.90772300e-01 6.93194725e-01] [9.27902192e-01 1.09227700e-01 6.93194725e-01] [7.20978076e-02 1.09227700e-01 3.06805275e-01] [4.27902192e-01 6.09227700e-01 6.93194725e-01] [5.72097808e-01 6.09227700e-01 3.06805275e-01] [1.13730691e-16 8.19092319e-01 1.00000000e+00] [5.00000000e-01 3.19092319e-01 3.28207997e-17] [1.13730691e-16 1.80907681e-01 1.00000000e+00] [5.00000000e-01 6.80907681e-01 4.51285996e-17] [7.29413668e-01 3.74286235e-01 7.48737267e-01] [2.70586332e-01 3.74286235e-01 2.51262733e-01] [2.29413668e-01 8.74286235e-01 7.48737267e-01] [7.70586332e-01 8.74286235e-01 2.51262733e-01] [2.70586332e-01 6.25713765e-01 2.51262733e-01] [7.29413668e-01 6.25713765e-01 7.48737267e-01] [7.70586332e-01 1.25713765e-01 2.51262733e-01] [2.29413668e-01 1.25713765e-01 7.48737267e-01]] cellpar = Cell([[8.442531892176792, 2.0641953728892995e-17, 0.12385033028459129], [1.631440305547121e-17, 9.660211548930194, -7.2427002351929e-17], [-2.165093797041503, -2.817099723676738e-17, 3.350919698060552]]) forces = [[-2.44281882e-01 -9.97077095e-19 5.55328112e-02] [ 2.44281882e-01 9.97077095e-19 -5.55328112e-02] [-2.44281882e-01 -9.97077095e-19 5.55328112e-02] [ 2.44281882e-01 9.97077095e-19 -5.55328112e-02] [ 8.21779701e-01 3.33150776e-18 -1.83456082e-01] [-8.21779701e-01 -3.33150776e-18 1.83456082e-01] [ 8.21779701e-01 3.33150776e-18 -1.83456082e-01] [-8.21779701e-01 -3.33150776e-18 1.83456082e-01] [-1.14380768e-05 4.19139705e-06 1.96220646e-05] [ 1.14380768e-05 4.19139705e-06 -1.96220646e-05] [-1.14380768e-05 4.19139705e-06 1.96220646e-05] [ 1.14380768e-05 4.19139705e-06 -1.96220646e-05] [ 1.14380768e-05 -4.19139705e-06 -1.96220646e-05] [-1.14380768e-05 -4.19139705e-06 1.96220646e-05] [ 1.14380768e-05 -4.19139705e-06 -1.96220646e-05] [-1.14380768e-05 -4.19139705e-06 1.96220646e-05] [ 1.38274776e-04 -9.93231445e-05 -2.89273283e-04] [-1.38274776e-04 -9.93231445e-05 2.89273283e-04] [ 1.38274776e-04 -9.93231445e-05 -2.89273283e-04] [-1.38274776e-04 -9.93231445e-05 2.89273283e-04] [-1.38274776e-04 9.93231445e-05 2.89273283e-04] [ 1.38274776e-04 9.93231445e-05 -2.89273283e-04] [-1.38274776e-04 9.93231445e-05 2.89273283e-04] [ 1.38274776e-04 9.93231445e-05 -2.89273283e-04] [ 1.45500360e-23 8.61548076e-06 -6.45941801e-23] [ 1.45500293e-23 8.61548076e-06 -6.45941802e-23] [-1.45500360e-23 -8.61548076e-06 6.45941801e-23] [-1.45500360e-23 -8.61548076e-06 6.45941801e-23] [-4.67003370e-04 -3.86662760e-03 -1.96568387e-03] [ 4.67003370e-04 -3.86662760e-03 1.96568387e-03] [-4.67003370e-04 -3.86662760e-03 -1.96568387e-03] [ 4.67003370e-04 -3.86662760e-03 1.96568387e-03] [ 4.67003370e-04 3.86662760e-03 1.96568387e-03] [-4.67003370e-04 3.86662760e-03 -1.96568387e-03] [ 4.67003370e-04 3.86662760e-03 1.96568387e-03] [-4.67003370e-04 3.86662760e-03 -1.96568387e-03]] stress = [ 7.62076393e-06 -1.38861805e-04 -1.61557603e-04 -3.09680179e-20 1.68444392e-05 -3.07891599e-22] energy per atom = -4.804777561094643 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0