element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A2B8C2D3_oP60_33_2a_8a_2a_3a 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.0092', '0.99696279', '0.58779922', '0.68691123', '0.43746514', '0.51896554', '0.71395007', '0.56366939', '0.87826171', '0.73877602', '0.40895898', '0.36257694', '0.59725778', '0.49539958', '0.47831656', '0.66121931', '0.3474838', '0.61611508', '0.80687377', '0.60623289', '0.57206579', '0.86499379', '0.46766254', '0.69825546', '0.78750107', '0.61879088', '0.9793786', '0.68248778', '0.47340845', '0.96970412', '0.62769556', '0.62737604', '0.83961232', '0.52998349', '0.79500019', '0.42786654', '0.77682682', '0.52145274', '0.66056026', '0.48901769', '0.89370861', '0.30602198', '0.45102464', '0.74310966', '0.57130468', '0.64759124', '0.75195863', '0.40299444'] 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', 'H', 'N', 'N', 'O', 'O', 'O'] representative atom coordinates = [[0.68691123 0.43746514 0.51896554] [0.71395007 0.56366939 0.87826171] [0.73877602 0.40895898 0.36257694] [0.59725778 0.49539958 0.47831656] [0.66121931 0.3474838 0.61611508] [0.80687377 0.60623289 0.57206579] [0.86499379 0.46766254 0.69825546] [0.78750107 0.61879088 0.9793786 ] [0.68248778 0.47340845 0.96970412] [0.62769556 0.62737604 0.83961232] [0.52998349 0.79500019 0.42786654] [0.77682682 0.52145274 0.66056026] [0.48901769 0.89370861 0.30602198] [0.45102464 0.74310966 0.57130468] [0.64759124 0.75195863 0.40299444]] spacegroup = 33 cell = [[10.0092, 0, 0], [0, 9.9788, 0], [0, 0, 5.8834]] ========================================= Step Time Energy fmax BFGS: 0 22:03:08 -226.403818 11.3930 BFGS: 1 22:03:08 -228.930268 3.4999 BFGS: 2 22:03:08 -230.286667 3.7489 BFGS: 3 22:03:09 -231.484551 3.8165 BFGS: 4 22:03:09 -232.487644 3.5795 BFGS: 5 22:03:10 -233.555878 5.3407 BFGS: 6 22:03:11 -234.514288 4.8755 BFGS: 7 22:03:12 -234.600149 4.5745 BFGS: 8 22:03:12 -235.063807 3.9225 BFGS: 9 22:03:13 -235.231629 4.8277 BFGS: 10 22:03:14 -235.583577 2.7352 BFGS: 11 22:03:15 -235.693908 1.2890 BFGS: 12 22:03:15 -235.906831 2.1429 BFGS: 13 22:03:16 -233.622641 14.1740 BFGS: 14 22:03:17 -234.416020 5.7169 BFGS: 15 22:03:18 -235.355876 2.1135 BFGS: 16 22:03:19 -235.582806 3.0348 BFGS: 17 22:03:19 -235.767702 1.1344 BFGS: 18 22:03:19 -235.970495 1.4892 BFGS: 19 22:03:21 -235.445516 18.4852 BFGS: 20 22:03:21 -236.057839 1.7492 BFGS: 21 22:03:22 -236.098116 1.6529 BFGS: 22 22:03:23 -235.964095 18.3262 BFGS: 23 22:03:23 -236.200904 1.6099 BFGS: 24 22:03:24 -236.256646 1.6012 BFGS: 25 22:03:25 -236.333920 9.6446 BFGS: 26 22:03:26 -236.383907 0.9083 BFGS: 27 22:03:27 -236.431202 0.9275 BFGS: 28 22:03:27 -236.531967 7.5004 BFGS: 29 22:03:28 -236.630126 6.4039 BFGS: 30 22:03:29 -236.830928 8.4837 BFGS: 31 22:03:30 -236.983650 12.6902 BFGS: 32 22:03:30 -237.252847 2.4807 BFGS: 33 22:03:31 -237.327624 4.6738 BFGS: 34 22:03:32 -237.487355 3.5493 BFGS: 35 22:03:33 -237.719158 3.7384 BFGS: 36 22:03:34 -237.866755 4.1225 BFGS: 37 22:03:35 -238.095404 2.8386 BFGS: 38 22:03:36 -238.286542 2.7518 BFGS: 39 22:03:37 -238.449919 2.6030 BFGS: 40 22:03:38 -238.629718 3.2577 BFGS: 41 22:03:38 -238.163810 19.9969 BFGS: 42 22:03:39 -238.767711 3.4999 BFGS: 43 22:03:40 -238.827234 3.3891 BFGS: 44 22:03:41 -239.034581 4.2713 BFGS: 45 22:03:42 -239.107068 5.3987 BFGS: 46 22:03:42 -239.230662 3.2510 BFGS: 47 22:03:43 -239.363080 3.2289 BFGS: 48 22:03:44 -239.538512 2.5647 BFGS: 49 22:03:45 -239.663110 2.2237 BFGS: 50 22:03:46 -239.775111 2.0978 BFGS: 51 22:03:46 -239.927643 2.1842 BFGS: 52 22:03:47 -240.072627 1.9954 BFGS: 53 22:03:48 -240.210953 2.3718 BFGS: 54 22:03:49 -240.291984 2.2302 BFGS: 55 22:03:50 -240.373733 2.4260 BFGS: 56 22:03:51 -240.456338 1.9986 BFGS: 57 22:03:53 -240.542982 1.7430 BFGS: 58 22:03:53 -240.620856 2.1904 BFGS: 59 22:03:54 -240.690841 2.8585 BFGS: 60 22:03:55 -240.754133 3.1181 BFGS: 61 22:03:56 -240.810760 3.0259 BFGS: 62 22:03:57 -240.860573 2.3252 BFGS: 63 22:03:58 -240.877376 2.0556 BFGS: 64 22:03:59 -240.899145 1.6734 BFGS: 65 22:04:00 -240.935414 1.7832 BFGS: 66 22:04:00 -240.968025 1.7054 BFGS: 67 22:04:01 -240.996933 1.4531 BFGS: 68 22:04:02 -241.010986 1.4951 BFGS: 69 22:04:02 -241.045172 1.2266 BFGS: 70 22:04:03 -241.072833 1.1445 BFGS: 71 22:04:04 -241.096752 1.2439 BFGS: 72 22:04:05 -241.112400 1.3755 BFGS: 73 22:04:06 -241.121676 1.3651 BFGS: 74 22:04:06 -241.143123 1.2731 BFGS: 75 22:04:07 -241.153987 1.2321 BFGS: 76 22:04:08 -241.167294 1.1992 BFGS: 77 22:04:09 -241.169839 1.2550 BFGS: 78 22:04:10 -241.182697 1.3470 BFGS: 79 22:04:10 -241.194496 1.4580 BFGS: 80 22:04:11 -241.210725 1.4766 BFGS: 81 22:04:11 -241.220629 1.2976 BFGS: 82 22:04:12 -241.234950 1.1584 BFGS: 83 22:04:13 -241.247997 1.0200 BFGS: 84 22:04:15 -241.253450 1.0237 BFGS: 85 22:04:16 -241.260206 0.9861 BFGS: 86 22:04:17 -241.272285 0.8853 BFGS: 87 22:04:18 -241.277956 0.9667 BFGS: 88 22:04:19 -241.289156 1.1009 BFGS: 89 22:04:20 -241.301816 1.2430 BFGS: 90 22:04:22 -241.311149 1.2386 BFGS: 91 22:04:23 -241.320743 1.0916 BFGS: 92 22:04:24 -241.332896 1.0134 BFGS: 93 22:04:24 -241.345655 1.0378 BFGS: 94 22:04:25 -241.360396 1.0171 BFGS: 95 22:04:26 -241.371928 0.9584 BFGS: 96 22:04:26 -241.381777 0.8751 BFGS: 97 22:04:27 -241.393652 0.7247 BFGS: 98 22:04:28 -241.398693 0.6491 BFGS: 99 22:04:29 -241.401974 0.5544 BFGS: 100 22:04:30 -241.404273 0.5323 BFGS: 101 22:04:32 -241.406713 0.5588 BFGS: 102 22:04:33 -241.408377 0.5920 BFGS: 103 22:04:34 -241.410760 0.6455 BFGS: 104 22:04:34 -241.413286 0.6975 BFGS: 105 22:04:35 -241.417009 0.7151 BFGS: 106 22:04:36 -241.420845 0.6745 BFGS: 107 22:04:37 -241.425807 0.5678 BFGS: 108 22:04:38 -241.429895 0.5534 BFGS: 109 22:04:39 -241.431189 0.7141 BFGS: 110 22:04:40 -241.433545 0.8102 BFGS: 111 22:04:41 -241.441554 0.8734 BFGS: 112 22:04:42 -241.436569 0.9154 BFGS: 113 22:04:42 -241.440783 0.7439 BFGS: 114 22:04:43 -241.450536 0.5896 BFGS: 115 22:04:44 -241.451129 0.6011 BFGS: 116 22:04:45 -241.454029 0.5781 BFGS: 117 22:04:46 -241.453393 0.5667 BFGS: 118 22:04:47 -241.454383 0.5227 BFGS: 119 22:04:49 -241.454976 0.5175 BFGS: 120 22:04:50 -241.456281 0.5336 BFGS: 121 22:04:51 -241.452243 0.5950 BFGS: 122 22:04:53 -241.458391 0.5828 BFGS: 123 22:04:54 -241.459111 0.6109 BFGS: 124 22:04:55 -241.460265 0.6359 BFGS: 125 22:04:56 -241.455891 0.6646 BFGS: 126 22:04:58 -241.461753 0.5961 BFGS: 127 22:04:59 -241.462686 0.5876 BFGS: 128 22:05:00 -241.459402 0.6025 BFGS: 129 22:05:01 -241.460657 0.6035 BFGS: 130 22:05:02 -241.462904 0.6199 BFGS: 131 22:05:04 -241.464135 0.6311 BFGS: 132 22:05:05 -241.465685 0.6408 BFGS: 133 22:05:05 -241.466989 0.6322 BFGS: 134 22:05:06 -241.461968 0.6071 BFGS: 135 22:05:07 -241.469260 0.5541 BFGS: 136 22:05:08 -241.470557 0.5568 BFGS: 137 22:05:09 -241.471755 0.5509 BFGS: 138 22:05:10 -241.472648 0.5516 BFGS: 139 22:05:11 -241.473368 0.5586 BFGS: 140 22:05:12 -241.476579 0.5672 BFGS: 141 22:05:14 -241.477281 0.5752 BFGS: 142 22:05:15 -241.477944 0.5747 BFGS: 143 22:05:16 -241.478922 0.5693 BFGS: 144 22:05:17 -241.473794 0.5574 BFGS: 145 22:05:17 -241.480126 0.5258 BFGS: 146 22:05:18 -241.489574 0.5400 BFGS: 147 22:05:19 -241.489196 0.5513 BFGS: 148 22:05:20 -241.489701 0.5663 BFGS: 149 22:05:21 -241.484563 0.5849 BFGS: 150 22:05:22 -241.485574 0.5995 BFGS: 151 22:05:23 -241.482864 0.6624 BFGS: 152 22:05:24 -241.485184 0.6790 BFGS: 153 22:05:24 -241.488147 0.6935 BFGS: 154 22:05:25 -241.491012 0.6954 BFGS: 155 22:05:26 -241.499737 0.6824 BFGS: 156 22:05:27 -241.502729 0.6683 BFGS: 157 22:05:28 -241.506285 0.6472 BFGS: 158 22:05:29 -241.510604 0.6230 BFGS: 159 22:05:30 -241.518904 0.5997 BFGS: 160 22:05:31 -241.523022 0.5934 BFGS: 161 22:05:32 -241.526557 0.6019 BFGS: 162 22:05:33 -241.523950 0.6278 BFGS: 163 22:05:33 -241.531999 0.6258 BFGS: 164 22:05:34 -241.528473 0.6515 BFGS: 165 22:05:35 -241.530417 0.6446 BFGS: 166 22:05:36 -241.532483 0.6494 BFGS: 167 22:05:36 -241.543185 0.6354 BFGS: 168 22:05:37 -241.554455 0.5893 BFGS: 169 22:05:39 -241.552276 0.5614 BFGS: 170 22:05:40 -241.551592 0.5615 BFGS: 171 22:05:41 -241.552308 0.5508 BFGS: 172 22:05:42 -241.558417 0.5459 BFGS: 173 22:05:43 -241.558697 0.5656 BFGS: 174 22:05:44 -241.554956 0.5697 BFGS: 175 22:05:45 -241.559055 0.5649 BFGS: 176 22:05:46 -241.553535 0.5673 BFGS: 177 22:05:47 -241.553958 0.5697 BFGS: 178 22:05:48 -241.554320 0.5722 BFGS: 179 22:05:49 -241.556601 0.5826 BFGS: 180 22:05:50 -241.560611 0.5868 BFGS: 181 22:05:51 -241.560986 0.5868 BFGS: 182 22:05:51 -241.574061 0.5930 BFGS: 183 22:05:52 -241.574920 0.5956 BFGS: 184 22:05:53 -241.570338 0.5972 BFGS: 185 22:05:56 -241.578051 0.5909 BFGS: 186 22:05:56 -241.574510 0.5714 BFGS: 187 22:05:57 -241.576763 0.5505 BFGS: 188 22:05:59 -241.573423 0.5781 BFGS: 189 22:05:59 -241.575354 0.5105 BFGS: 190 22:06:01 -241.577819 0.8612 BFGS: 191 22:06:02 -241.579971 0.5986 BFGS: 192 22:06:03 -241.582536 0.7071 BFGS: 193 22:06:04 -241.584538 0.4340 BFGS: 194 22:06:05 -241.583701 0.6493 BFGS: 195 22:06:07 -241.584959 0.6063 BFGS: 196 22:06:07 -241.586614 0.6484 BFGS: 197 22:06:10 -241.588616 0.4670 BFGS: 198 22:06:11 -241.588969 1.0902 BFGS: 199 22:06:12 -241.591494 0.5518 BFGS: 200 22:06:13 -241.592767 0.4354 BFGS: 201 22:06:14 -241.587080 0.5021 BFGS: 202 22:06:15 -241.587711 1.2676 BFGS: 203 22:06:15 -241.594838 0.4197 BFGS: 204 22:06:16 -241.596751 0.4077 BFGS: 205 22:06:17 -241.607939 0.4458 BFGS: 206 22:06:18 -241.612692 0.5254 BFGS: 207 22:06:20 -241.655765 0.4697 BFGS: 208 22:06:20 -241.656087 0.4979 BFGS: 209 22:06:20 -241.661359 0.9239 BFGS: 210 22:06:22 -241.667381 0.5460 BFGS: 211 22:06:22 -241.661910 0.6861 BFGS: 212 22:06:23 -241.666819 0.6099 BFGS: 213 22:06:24 -241.669538 0.5582 BFGS: 214 22:06:24 -241.675614 0.5818 BFGS: 215 22:06:25 -241.686992 0.5407 BFGS: 216 22:06:27 -241.697647 0.4729 BFGS: 217 22:06:28 -241.688751 0.6476 BFGS: 218 22:06:29 -241.700357 0.4220 BFGS: 219 22:06:30 -241.710905 0.5257 BFGS: 220 22:06:31 -241.711989 0.3364 BFGS: 221 22:06:32 -241.713420 0.3672 BFGS: 222 22:06:33 -241.716306 0.4639 BFGS: 223 22:06:34 -241.712905 0.7223 BFGS: 224 22:06:35 -241.713768 0.6396 BFGS: 225 22:06:35 -241.714920 0.3835 BFGS: 226 22:06:36 -241.717517 0.3679 BFGS: 227 22:06:37 -241.719603 0.3480 BFGS: 228 22:06:38 -241.720538 0.3645 BFGS: 229 22:06:38 -241.711194 0.4784 BFGS: 230 22:06:39 -241.716913 0.3794 BFGS: 231 22:06:40 -241.719762 0.3438 BFGS: 232 22:06:41 -241.721866 0.3304 BFGS: 233 22:06:42 -241.720547 0.3430 BFGS: 234 22:06:43 -241.720990 0.3446 BFGS: 235 22:06:44 -241.721581 0.3469 BFGS: 236 22:06:45 -241.723618 0.3484 BFGS: 237 22:06:46 -241.724154 0.3533 BFGS: 238 22:06:47 -241.721316 0.3757 BFGS: 239 22:06:48 -241.721866 0.3905 BFGS: 240 22:06:49 -241.723270 0.4103 BFGS: 241 22:06:50 -241.724574 0.4206 BFGS: 242 22:06:52 -241.726097 0.4290 BFGS: 243 22:06:52 -241.727478 0.4216 BFGS: 244 22:06:53 -241.729255 0.4120 BFGS: 245 22:06:54 -241.730897 0.3770 BFGS: 246 22:06:54 -241.732325 0.3280 BFGS: 247 22:06:55 -241.732972 0.2973 BFGS: 248 22:06:56 -241.733759 0.3138 BFGS: 249 22:06:57 -241.734262 0.3350 BFGS: 250 22:06:58 -241.734657 0.3307 BFGS: 251 22:06:59 -241.734984 0.3307 BFGS: 252 22:06:59 -241.736572 0.3136 BFGS: 253 22:07:00 -241.735268 0.3298 BFGS: 254 22:07:01 -241.737477 0.3052 BFGS: 255 22:07:02 -241.735091 0.3450 BFGS: 256 22:07:03 -241.735666 0.3054 BFGS: 257 22:07:03 -241.735855 0.2905 BFGS: 258 22:07:04 -241.738091 0.3013 BFGS: 259 22:07:05 -241.738599 0.3278 BFGS: 260 22:07:06 -241.733766 0.4202 BFGS: 261 22:07:07 -241.738446 0.3114 BFGS: 262 22:07:08 -241.739082 0.2944 BFGS: 263 22:07:09 -241.740345 0.2719 BFGS: 264 22:07:10 -241.740783 0.2836 BFGS: 265 22:07:11 -241.740859 0.2793 BFGS: 266 22:07:12 -241.740996 0.2760 BFGS: 267 22:07:12 -241.741119 0.2693 BFGS: 268 22:07:14 -241.738683 0.3483 BFGS: 269 22:07:15 -241.743844 0.3025 BFGS: 270 22:07:16 -241.745478 0.3349 BFGS: 271 22:07:17 -241.748160 0.3453 BFGS: 272 22:07:19 -241.750431 0.3337 BFGS: 273 22:07:20 -241.754273 0.3138 BFGS: 274 22:07:21 -241.753075 0.2928 BFGS: 275 22:07:22 -241.756386 0.2661 BFGS: 276 22:07:22 -241.755330 0.2445 BFGS: 277 22:07:23 -241.749044 0.2332 BFGS: 278 22:07:23 -241.756335 0.2555 BFGS: 279 22:07:24 -241.756493 0.2251 BFGS: 280 22:07:25 -241.749713 0.2320 BFGS: 281 22:07:26 -241.756602 0.2273 BFGS: 282 22:07:28 -241.756650 0.2278 BFGS: 283 22:07:28 -241.750012 0.2794 BFGS: 284 22:07:29 -241.750210 0.2897 BFGS: 285 22:07:30 -241.758628 0.3239 BFGS: 286 22:07:30 -241.759153 0.2973 BFGS: 287 22:07:31 -241.760371 0.2514 BFGS: 288 22:07:32 -241.760822 0.2477 BFGS: 289 22:07:33 -241.754661 0.2379 BFGS: 290 22:07:33 -241.754785 0.2418 BFGS: 291 22:07:34 -241.754920 0.2496 BFGS: 292 22:07:35 -241.754982 0.2518 BFGS: 293 22:07:36 -241.761950 0.2554 BFGS: 294 22:07:36 -241.755223 0.2548 BFGS: 295 22:07:37 -241.755390 0.2541 BFGS: 296 22:07:39 -241.756067 0.2475 BFGS: 297 22:07:40 -241.756362 0.2480 BFGS: 298 22:07:41 -241.757406 0.2674 BFGS: 299 22:07:42 -241.763294 0.2496 BFGS: 300 22:07:43 -241.756519 0.2487 BFGS: 301 22:07:44 -241.756538 0.2488 BFGS: 302 22:07:45 -241.751933 0.2530 BFGS: 303 22:07:46 -241.756548 0.2496 BFGS: 304 22:07:47 -241.756553 0.2496 BFGS: 305 22:07:47 -241.751695 0.2523 BFGS: 306 22:07:48 -241.756570 0.2502 BFGS: 307 22:07:49 -241.756581 0.2501 BFGS: 308 22:07:51 -241.751198 0.2538 BFGS: 309 22:07:52 -241.752011 0.2533 BFGS: 310 22:07:54 -241.753811 0.3360 BFGS: 311 22:07:55 -241.755195 0.2437 BFGS: 312 22:07:56 -241.751505 0.2614 BFGS: 313 22:07:57 -241.755797 0.2493 BFGS: 314 22:07:58 -241.756084 0.2494 BFGS: 315 22:07:59 -241.747939 0.2579 BFGS: 316 22:08:00 -241.756439 0.2515 BFGS: 317 22:08:01 -241.752109 0.2524 BFGS: 318 22:08:02 -241.756488 0.2513 BFGS: 319 22:08:03 -241.756522 0.2508 BFGS: 320 22:08:04 -241.747408 0.2615 BFGS: 321 22:08:04 -241.751557 0.2524 BFGS: 322 22:08:06 -241.754109 0.2547 BFGS: 323 22:08:07 -241.755242 0.2524 BFGS: 324 22:08:08 -241.749210 0.2597 BFGS: 325 22:08:09 -241.756038 0.2509 BFGS: 326 22:08:09 -241.756443 0.2497 BFGS: 327 22:08:10 -241.745811 0.2617 BFGS: 328 22:08:11 -241.751470 0.2533 BFGS: 329 22:08:12 -241.754303 0.2511 BFGS: 330 22:08:13 -241.755340 0.2512 BFGS: 331 22:08:14 -241.749227 0.2569 BFGS: 332 22:08:15 -241.756098 0.2504 BFGS: 333 22:08:16 -241.756497 0.2496 BFGS: 334 22:08:17 -241.745952 0.2579 BFGS: 335 22:08:19 -241.751414 0.2521 BFGS: 336 22:08:19 -241.754441 0.2502 BFGS: 337 22:08:20 -241.755425 0.2505 BFGS: 338 22:08:21 -241.749245 0.2546 BFGS: 339 22:08:22 -241.756162 0.2502 BFGS: 340 22:08:23 -241.756554 0.2496 BFGS: 341 22:08:25 -241.746042 0.2548 BFGS: 342 22:08:25 -241.751350 0.2507 BFGS: 343 22:08:26 -241.754560 0.2498 BFGS: 344 22:08:27 -241.755509 0.2502 BFGS: 345 22:08:29 -241.749236 0.2526 BFGS: 346 22:08:30 -241.756228 0.2501 BFGS: 347 22:08:30 -241.756613 0.2498 BFGS: 348 22:08:31 -241.746101 0.2522 BFGS: 349 22:08:32 -241.751283 0.2506 BFGS: 350 22:08:33 -241.754668 0.2497 BFGS: 351 22:08:34 -241.755590 0.2501 BFGS: 352 22:08:35 -241.749218 0.2508 BFGS: 353 22:08:36 -241.756294 0.2501 BFGS: 354 22:08:37 -241.756670 0.2499 BFGS: 355 22:08:38 -241.746149 0.2501 BFGS: 356 22:08:39 -241.751220 0.2507 BFGS: 357 22:08:40 -241.754767 0.2496 BFGS: 358 22:08:41 -241.755667 0.2500 BFGS: 359 22:08:41 -241.749201 0.2498 BFGS: 360 22:08:42 -241.756356 0.2501 BFGS: 361 22:08:43 -241.756724 0.2499 BFGS: 362 22:08:44 -241.746196 0.2498 BFGS: 363 22:08:44 -241.751167 0.2508 BFGS: 364 22:08:46 -241.754858 0.2496 BFGS: 365 22:08:46 -241.755738 0.2500 BFGS: 366 22:08:47 -241.749191 0.2499 BFGS: 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23:28:07 -241.753703 0.2388 BFGS: 6100 23:28:07 -241.754431 0.2406 BFGS: 6101 23:28:08 -241.756295 0.2399 BFGS: 6102 23:28:08 -241.750069 0.2358 BFGS: 6103 23:28:09 -241.758364 0.2384 BFGS: 6104 23:28:10 -241.752754 0.2383 BFGS: 6105 23:28:11 -241.753704 0.2388 BFGS: 6106 23:28:11 -241.754431 0.2406 BFGS: 6107 23:28:12 -241.756294 0.2399 BFGS: 6108 23:28:12 -241.750070 0.2358 BFGS: 6109 23:28:13 -241.758364 0.2384 BFGS: 6110 23:28:14 -241.752755 0.2383 BFGS: 6111 23:28:14 -241.753705 0.2388 BFGS: 6112 23:28:15 -241.754430 0.2406 BFGS: 6113 23:28:16 -241.756294 0.2399 BFGS: 6114 23:28:16 -241.750071 0.2358 BFGS: 6115 23:28:17 -241.758363 0.2384 BFGS: 6116 23:28:17 -241.752756 0.2383 BFGS: 6117 23:28:18 -241.753706 0.2388 BFGS: 6118 23:28:19 -241.754430 0.2406 BFGS: 6119 23:28:19 -241.756294 0.2399 BFGS: 6120 23:28:20 -241.750072 0.2358 BFGS: 6121 23:28:22 -241.758363 0.2384 BFGS: 6122 23:28:23 -241.752757 0.2383 BFGS: 6123 23:28:23 -241.753707 0.2388 BFGS: 6124 23:28:23 -241.754429 0.2406 BFGS: 6125 23:28:24 -241.756293 0.2399 BFGS: 6126 23:28:25 -241.750073 0.2358 BFGS: 6127 23:28:26 -241.758363 0.2384 BFGS: 6128 23:28:26 -241.752758 0.2383 BFGS: 6129 23:28:27 -241.753708 0.2388 BFGS: 6130 23:28:28 -241.754429 0.2406 BFGS: 6131 23:28:29 -241.756293 0.2399 BFGS: 6132 23:28:29 -241.750074 0.2358 BFGS: 6133 23:28:30 -241.758363 0.2384 BFGS: 6134 23:28:31 -241.752759 0.2383 BFGS: 6135 23:28:32 -241.753709 0.2388 BFGS: 6136 23:28:33 -241.754428 0.2406 BFGS: 6137 23:28:34 -241.756293 0.2399 BFGS: 6138 23:28:35 -241.750075 0.2358 BFGS: 6139 23:28:36 -241.758362 0.2384 BFGS: 6140 23:28:36 -241.752760 0.2383 BFGS: 6141 23:28:37 -241.753710 0.2388 BFGS: 6142 23:28:38 -241.754428 0.2406 BFGS: 6143 23:28:39 -241.756292 0.2399 BFGS: 6144 23:28:39 -241.750076 0.2358 BFGS: 6145 23:28:40 -241.758362 0.2384 BFGS: 6146 23:28:41 -241.752761 0.2383 BFGS: 6147 23:28:41 -241.753711 0.2388 BFGS: 6148 23:28:42 -241.754427 0.2406 BFGS: 6149 23:28:42 -241.756292 0.2399 BFGS: 6150 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23:29:17 -241.753721 0.2388 BFGS: 6202 23:29:18 -241.754423 0.2406 BFGS: 6203 23:29:19 -241.756289 0.2399 BFGS: 6204 23:29:21 -241.750087 0.2358 BFGS: 6205 23:29:22 -241.758360 0.2384 BFGS: 6206 23:29:23 -241.752771 0.2383 BFGS: 6207 23:29:24 -241.753722 0.2388 BFGS: 6208 23:29:25 -241.754422 0.2406 BFGS: 6209 23:29:26 -241.756289 0.2399 BFGS: 6210 23:29:27 -241.750088 0.2358 BFGS: 6211 23:29:27 -241.758359 0.2384 BFGS: 6212 23:29:28 -241.752772 0.2383 BFGS: 6213 23:29:29 -241.753723 0.2388 BFGS: 6214 23:29:31 -241.754421 0.2406 BFGS: 6215 23:29:32 -241.756288 0.2399 BFGS: 6216 23:29:33 -241.750089 0.2358 BFGS: 6217 23:29:34 -241.758359 0.2384 BFGS: 6218 23:29:35 -241.752773 0.2383 BFGS: 6219 23:29:35 -241.753724 0.2388 BFGS: 6220 23:29:36 -241.754421 0.2406 BFGS: 6221 23:29:37 -241.756288 0.2399 BFGS: 6222 23:29:38 -241.750090 0.2358 BFGS: 6223 23:29:39 -241.758359 0.2384 BFGS: 6224 23:29:39 -241.752774 0.2383 BFGS: 6225 23:29:40 -241.753725 0.2388 BFGS: 6226 23:29:41 -241.754420 0.2406 BFGS: 6227 23:29:42 -241.756287 0.2399 BFGS: 6228 23:29:43 -241.750091 0.2358 BFGS: 6229 23:29:44 -241.758359 0.2384 BFGS: 6230 23:29:44 -241.752775 0.2383 BFGS: 6231 23:29:45 -241.753726 0.2388 BFGS: 6232 23:29:46 -241.754420 0.2406 BFGS: 6233 23:29:48 -241.756287 0.2399 BFGS: 6234 23:29:49 -241.750092 0.2358 BFGS: 6235 23:29:49 -241.758359 0.2384 BFGS: 6236 23:29:51 -241.752776 0.2383 BFGS: 6237 23:29:52 -241.753727 0.2388 BFGS: 6238 23:29:53 -241.754419 0.2406 BFGS: 6239 23:29:54 -241.756287 0.2399 BFGS: 6240 23:29:55 -241.750093 0.2358 BFGS: 6241 23:29:56 -241.758358 0.2384 BFGS: 6242 23:29:57 -241.752777 0.2383 BFGS: 6243 23:29:58 -241.753728 0.2388 BFGS: 6244 23:29:59 -241.754419 0.2406 BFGS: 6245 23:30:00 -241.756286 0.2399 BFGS: 6246 23:30:01 -241.750094 0.2358 BFGS: 6247 23:30:02 -241.758358 0.2384 BFGS: 6248 23:30:03 -241.752778 0.2383 BFGS: 6249 23:30:04 -241.753729 0.2388 BFGS: 6250 23:30:05 -241.754418 0.2406 BFGS: 6251 23:30:05 -241.756286 0.2399 BFGS: 6252 23:30:06 -241.750095 0.2358 BFGS: 6253 23:30:07 -241.758358 0.2384 BFGS: 6254 23:30:08 -241.752779 0.2383 BFGS: 6255 23:30:08 -241.753730 0.2388 BFGS: 6256 23:30:09 -241.754418 0.2406 BFGS: 6257 23:30:10 -241.756286 0.2399 BFGS: 6258 23:30:11 -241.750096 0.2358 BFGS: 6259 23:30:12 -241.758358 0.2384 BFGS: 6260 23:30:13 -241.752780 0.2383 BFGS: 6261 23:30:14 -241.753731 0.2388 BFGS: 6262 23:30:15 -241.754417 0.2406 BFGS: 6263 23:30:16 -241.756285 0.2399 BFGS: 6264 23:30:16 -241.750097 0.2358 BFGS: 6265 23:30:18 -241.758357 0.2384 BFGS: 6266 23:30:18 -241.752781 0.2383 BFGS: 6267 23:30:18 -241.753733 0.2388 BFGS: 6268 23:30:19 -241.754417 0.2406 BFGS: 6269 23:30:20 -241.756285 0.2399 BFGS: 6270 23:30:21 -241.750098 0.2358 BFGS: 6271 23:30:22 -241.758357 0.2384 BFGS: 6272 23:30:22 -241.752782 0.2383 BFGS: 6273 23:30:24 -241.753734 0.2388 BFGS: 6274 23:30:25 -241.754416 0.2406 BFGS: 6275 23:30:26 -241.756285 0.2399 BFGS: 6276 23:30:27 -241.750099 0.2358 BFGS: 6277 23:30:28 -241.758357 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23:30:51 -241.753739 0.2388 BFGS: 6304 23:30:52 -241.754414 0.2406 BFGS: 6305 23:30:52 -241.756283 0.2399 BFGS: 6306 23:30:53 -241.750104 0.2358 BFGS: 6307 23:30:55 -241.758356 0.2384 BFGS: 6308 23:30:55 -241.752788 0.2383 BFGS: 6309 23:30:56 -241.753740 0.2388 BFGS: 6310 23:30:56 -241.754413 0.2406 BFGS: 6311 23:30:57 -241.756283 0.2399 BFGS: 6312 23:30:58 -241.750105 0.2358 BFGS: 6313 23:30:59 -241.758355 0.2384 BFGS: 6314 23:31:00 -241.752789 0.2383 BFGS: 6315 23:31:01 -241.753741 0.2388 BFGS: 6316 23:31:01 -241.754413 0.2406 BFGS: 6317 23:31:02 -241.756282 0.2399 BFGS: 6318 23:31:02 -241.750106 0.2358 BFGS: 6319 23:31:03 -241.758355 0.2384 BFGS: 6320 23:31:04 -241.752790 0.2383 BFGS: 6321 23:31:05 -241.753742 0.2388 BFGS: 6322 23:31:06 -241.754412 0.2406 BFGS: 6323 23:31:07 -241.756282 0.2399 BFGS: 6324 23:31:08 -241.750107 0.2358 BFGS: 6325 23:31:09 -241.758355 0.2384 BFGS: 6326 23:31:10 -241.752791 0.2383 BFGS: 6327 23:31:11 -241.753743 0.2388 BFGS: 6328 23:31:12 -241.754411 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0.2396 BFGS: 8522 23:55:39 -241.750304 0.2357 BFGS: 8523 23:55:40 -241.758323 0.2381 BFGS: 8524 23:55:41 -241.753054 0.2380 BFGS: 8525 23:55:42 -241.754034 0.2386 BFGS: 8526 23:55:42 -241.754245 0.2404 BFGS: 8527 23:55:43 -241.756197 0.2396 BFGS: 8528 23:55:44 -241.750328 0.2357 BFGS: 8529 23:55:45 -241.758314 0.2381 BFGS: 8530 23:55:46 -241.753071 0.2380 BFGS: 8531 23:55:47 -241.754050 0.2386 BFGS: 8532 23:55:48 -241.754234 0.2404 BFGS: 8533 23:55:48 -241.756187 0.2396 BFGS: 8534 23:55:49 -241.750346 0.2358 BFGS: 8535 23:55:50 -241.758307 0.2382 BFGS: 8536 23:55:50 -241.753084 0.2381 BFGS: 8537 23:55:51 -241.754063 0.2386 BFGS: 8538 23:55:52 -241.754226 0.2404 BFGS: 8539 23:55:52 -241.756180 0.2396 BFGS: 8540 23:55:53 -241.750359 0.2358 BFGS: 8541 23:55:53 -241.758301 0.2382 BFGS: 8542 23:55:54 -241.753094 0.2381 BFGS: 8543 23:55:55 -241.754072 0.2386 BFGS: 8544 23:55:56 -241.754219 0.2404 BFGS: 8545 23:55:56 -241.756174 0.2396 BFGS: 8546 23:55:56 -241.750369 0.2358 BFGS: 8547 23:55:57 -241.758297 0.2382 BFGS: 8548 23:55:57 -241.753102 0.2381 BFGS: 8549 23:55:58 -241.754080 0.2386 BFGS: 8550 23:55:58 -241.754214 0.2404 BFGS: 8551 23:55:59 -241.756170 0.2396 BFGS: 8552 23:56:00 -241.750378 0.2358 BFGS: 8553 23:56:00 -241.758293 0.2382 BFGS: 8554 23:56:01 -241.753109 0.2381 BFGS: 8555 23:56:01 -241.754086 0.2386 BFGS: 8556 23:56:02 -241.754211 0.2404 BFGS: 8557 23:56:02 -241.756167 0.2396 BFGS: 8558 23:56:03 -241.750385 0.2358 BFGS: 8559 23:56:03 -241.758291 0.2382 BFGS: 8560 23:56:04 -241.753114 0.2381 BFGS: 8561 23:56:05 -241.758616 0.2379 BFGS: 8562 23:56:06 -241.753784 0.2385 BFGS: 8563 23:56:06 -241.753994 0.2386 BFGS: 8564 23:56:07 -241.754255 0.2405 BFGS: 8565 23:56:07 -241.756216 0.2396 BFGS: 8566 23:56:08 -241.750264 0.2357 BFGS: 8567 23:56:09 -241.758336 0.2381 BFGS: 8568 23:56:09 -241.753033 0.2380 BFGS: 8569 23:56:10 -241.754017 0.2386 BFGS: 8570 23:56:11 -241.754248 0.2404 BFGS: 8571 23:56:11 -241.756205 0.2395 BFGS: 8572 23:56:12 -241.750301 0.2357 BFGS: 8573 23:56:13 -241.758324 0.2381 BFGS: 8574 23:56:14 -241.753057 0.2380 BFGS: 8575 23:56:15 -241.754039 0.2386 BFGS: 8576 23:56:15 -241.754236 0.2404 BFGS: 8577 23:56:16 -241.756193 0.2395 BFGS: 8578 23:56:17 -241.750326 0.2357 BFGS: 8579 23:56:18 -241.758314 0.2381 BFGS: 8580 23:56:19 -241.753075 0.2380 BFGS: 8581 23:56:19 -241.754055 0.2386 BFGS: 8582 23:56:20 -241.754225 0.2404 BFGS: 8583 23:56:20 -241.756184 0.2395 BFGS: 8584 23:56:21 -241.750343 0.2358 BFGS: 8585 23:56:22 -241.758307 0.2381 BFGS: 8586 23:56:23 -241.753088 0.2380 BFGS: 8587 23:56:24 -241.754068 0.2386 BFGS: 8588 23:56:25 -241.754216 0.2404 BFGS: 8589 23:56:25 -241.756177 0.2396 BFGS: 8590 23:56:26 -241.750357 0.2358 BFGS: 8591 23:56:26 -241.758301 0.2381 BFGS: 8592 23:56:27 -241.753098 0.2381 BFGS: 8593 23:56:28 -241.754077 0.2386 BFGS: 8594 23:56:28 -241.754210 0.2404 BFGS: 8595 23:56:29 -241.756171 0.2396 BFGS: 8596 23:56:30 -241.750367 0.2358 BFGS: 8597 23:56:31 -241.758297 0.2382 BFGS: 8598 23:56:31 -241.753106 0.2381 BFGS: 8599 23:56:32 -241.754085 0.2386 BFGS: 8600 23:56:33 -241.754205 0.2404 BFGS: 8601 23:56:34 -241.756167 0.2396 BFGS: 8602 23:56:35 -241.750376 0.2358 BFGS: 8603 23:56:35 -241.758293 0.2382 BFGS: 8604 23:56:36 -241.753112 0.2381 BFGS: 8605 23:56:37 -241.754091 0.2386 BFGS: 8606 23:56:37 -241.754202 0.2404 BFGS: 8607 23:56:38 -241.756164 0.2396 BFGS: 8608 23:56:38 -241.750383 0.2358 BFGS: 8609 23:56:39 -241.758290 0.2382 BFGS: 8610 23:56:39 -241.753118 0.2381 BFGS: 8611 23:56:39 -241.758617 0.2379 BFGS: 8612 23:56:40 -241.753772 0.2385 BFGS: 8613 23:56:41 -241.753988 0.2386 BFGS: 8614 23:56:42 -241.754255 0.2405 BFGS: 8615 23:56:42 -241.756219 0.2396 BFGS: 8616 23:56:43 -241.750252 0.2356 BFGS: 8617 23:56:43 -241.758340 0.2381 BFGS: 8618 23:56:44 -241.753029 0.2380 BFGS: 8619 23:56:45 -241.754015 0.2385 BFGS: 8620 23:56:45 -241.754246 0.2404 BFGS: 8621 23:56:46 -241.756207 0.2395 BFGS: 8622 23:56:47 -241.750293 0.2357 BFGS: 8623 23:56:47 -241.758327 0.2381 BFGS: 8624 23:56:48 -241.753056 0.2380 BFGS: 8625 23:56:49 -241.754039 0.2386 BFGS: 8626 23:56:49 -241.754232 0.2404 BFGS: 8627 23:56:50 -241.756194 0.2395 BFGS: 8628 23:56:51 -241.750320 0.2357 BFGS: 8629 23:56:52 -241.758316 0.2381 BFGS: 8630 23:56:53 -241.753075 0.2380 BFGS: 8631 23:56:54 -241.754057 0.2386 BFGS: 8632 23:56:54 -241.754220 0.2404 BFGS: 8633 23:56:55 -241.756184 0.2395 BFGS: 8634 23:56:56 -241.750339 0.2358 BFGS: 8635 23:56:57 -241.758308 0.2381 BFGS: 8636 23:56:57 -241.753089 0.2380 BFGS: 8637 23:56:59 -241.754070 0.2386 BFGS: 8638 23:56:59 -241.754211 0.2404 BFGS: 8639 23:57:00 -241.756176 0.2395 BFGS: 8640 23:57:00 -241.750354 0.2358 BFGS: 8641 23:57:01 -241.758302 0.2381 BFGS: 8642 23:57:02 -241.753100 0.2380 BFGS: 8643 23:57:02 -241.754081 0.2386 BFGS: 8644 23:57:03 -241.754203 0.2404 BFGS: 8645 23:57:04 -241.756170 0.2395 BFGS: 8646 23:57:04 -241.750365 0.2358 BFGS: 8647 23:57:06 -241.758297 0.2381 BFGS: 8648 23:57:07 -241.753109 0.2381 BFGS: 8649 23:57:08 -241.754089 0.2386 BFGS: 8650 23:57:09 -241.754198 0.2404 BFGS: 8651 23:57:09 -241.756165 0.2395 BFGS: 8652 23:57:11 -241.750374 0.2358 BFGS: 8653 23:57:11 -241.758293 0.2381 BFGS: 8654 23:57:12 -241.753116 0.2381 BFGS: 8655 23:57:13 -241.758619 0.2379 BFGS: 8656 23:57:13 -241.753776 0.2385 BFGS: 8657 23:57:14 -241.753991 0.2386 BFGS: 8658 23:57:14 -241.754249 0.2405 BFGS: 8659 23:57:14 -241.756218 0.2396 BFGS: 8660 23:57:15 -241.750248 0.2356 BFGS: 8661 23:57:16 -241.758341 0.2381 BFGS: 8662 23:57:16 -241.753031 0.2380 BFGS: 8663 23:57:17 -241.754018 0.2385 BFGS: 8664 23:57:18 -241.754239 0.2404 BFGS: 8665 23:57:19 -241.756205 0.2395 BFGS: 8666 23:57:19 -241.750290 0.2357 BFGS: 8667 23:57:20 -241.758327 0.2381 BFGS: 8668 23:57:21 -241.753058 0.2380 BFGS: 8669 23:57:22 -241.754042 0.2386 BFGS: 8670 23:57:23 -241.754225 0.2404 BFGS: 8671 23:57:24 -241.756192 0.2395 BFGS: 8672 23:57:24 -241.750317 0.2357 BFGS: 8673 23:57:25 -241.758316 0.2381 BFGS: 8674 23:57:25 -241.753077 0.2380 BFGS: 8675 23:57:26 -241.754061 0.2386 BFGS: 8676 23:57:26 -241.754212 0.2404 BFGS: 8677 23:57:27 -241.756181 0.2395 BFGS: 8678 23:57:28 -241.750336 0.2358 BFGS: 8679 23:57:28 -241.758308 0.2381 BFGS: 8680 23:57:29 -241.753092 0.2380 BFGS: 8681 23:57:30 -241.754074 0.2386 BFGS: 8682 23:57:30 -241.754203 0.2403 BFGS: 8683 23:57:30 -241.756173 0.2395 BFGS: 8684 23:57:31 -241.750351 0.2358 BFGS: 8685 23:57:32 -241.758302 0.2381 BFGS: 8686 23:57:32 -241.753103 0.2380 BFGS: 8687 23:57:33 -241.754085 0.2386 BFGS: 8688 23:57:34 -241.754196 0.2403 BFGS: 8689 23:57:34 -241.756167 0.2395 BFGS: 8690 23:57:35 -241.750363 0.2358 BFGS: 8691 23:57:36 -241.758297 0.2381 BFGS: 8692 23:57:37 -241.753112 0.2380 BFGS: 8693 23:57:37 -241.754094 0.2386 BFGS: 8694 23:57:38 -241.754190 0.2404 BFGS: 8695 23:57:38 -241.756162 0.2395 BFGS: 8696 23:57:39 -241.750373 0.2358 BFGS: 8697 23:57:39 -241.758293 0.2381 BFGS: 8698 23:57:40 -241.753119 0.2380 BFGS: 8699 23:57:40 -241.758620 0.2379 BFGS: 8700 23:57:41 -241.753775 0.2384 BFGS: 8701 23:57:41 -241.753992 0.2386 BFGS: 8702 23:57:42 -241.754245 0.2405 BFGS: 8703 23:57:43 -241.756218 0.2395 BFGS: 8704 23:57:44 -241.750243 0.2356 BFGS: 8705 23:57:45 -241.758343 0.2381 BFGS: 8706 23:57:45 -241.753031 0.2380 BFGS: 8707 23:57:46 -241.754020 0.2385 BFGS: 8708 23:57:47 -241.754234 0.2404 BFGS: 8709 23:57:48 -241.756204 0.2395 BFGS: 8710 23:57:49 -241.750286 0.2357 BFGS: 8711 23:57:49 -241.758328 0.2381 BFGS: 8712 23:57:50 -241.753059 0.2380 BFGS: 8713 23:57:50 -241.754045 0.2385 BFGS: 8714 23:57:51 -241.754219 0.2404 BFGS: 8715 23:57:52 -241.756190 0.2395 BFGS: 8716 23:57:52 -241.750314 0.2357 BFGS: 8717 23:57:53 -241.758317 0.2381 BFGS: 8718 23:57:53 -241.753079 0.2380 BFGS: 8719 23:57:54 -241.754064 0.2386 BFGS: 8720 23:57:55 -241.754206 0.2403 BFGS: 8721 23:57:56 -241.756179 0.2395 BFGS: 8722 23:57:57 -241.750334 0.2358 BFGS: 8723 23:57:58 -241.758308 0.2381 BFGS: 8724 23:57:58 -241.753094 0.2380 BFGS: 8725 23:57:59 -241.754079 0.2386 BFGS: 8726 23:57:59 -241.754196 0.2403 BFGS: 8727 23:58:00 -241.756171 0.2395 BFGS: 8728 23:58:01 -241.750350 0.2358 BFGS: 8729 23:58:01 -241.758302 0.2381 BFGS: 8730 23:58:02 -241.753106 0.2380 BFGS: 8731 23:58:02 -241.754090 0.2386 BFGS: 8732 23:58:03 -241.754189 0.2403 BFGS: 8733 23:58:03 -241.756164 0.2395 BFGS: 8734 23:58:04 -241.750362 0.2358 BFGS: 8735 23:58:05 -241.758297 0.2381 BFGS: 8736 23:58:06 -241.753115 0.2380 BFGS: 8737 23:58:07 -241.758623 0.2379 BFGS: 8738 23:58:08 -241.753781 0.2384 BFGS: 8739 23:58:08 -241.753995 0.2386 BFGS: 8740 23:58:09 -241.754239 0.2405 BFGS: 8741 23:58:10 -241.756216 0.2395 BFGS: 8742 23:58:11 -241.750242 0.2357 BFGS: 8743 23:58:11 -241.758343 0.2381 BFGS: 8744 23:58:12 -241.753034 0.2380 BFGS: 8745 23:58:13 -241.754024 0.2385 BFGS: 8746 23:58:14 -241.754227 0.2404 BFGS: 8747 23:58:14 -241.756202 0.2395 BFGS: 8748 23:58:15 -241.750284 0.2357 BFGS: 8749 23:58:16 -241.758328 0.2381 BFGS: 8750 23:58:17 -241.753062 0.2380 BFGS: 8751 23:58:17 -241.754049 0.2385 BFGS: 8752 23:58:18 -241.754212 0.2404 BFGS: 8753 23:58:19 -241.756188 0.2395 BFGS: 8754 23:58:20 -241.750312 0.2357 BFGS: 8755 23:58:20 -241.758317 0.2381 BFGS: 8756 23:58:21 -241.753082 0.2380 BFGS: 8757 23:58:22 -241.754068 0.2386 BFGS: 8758 23:58:22 -241.754198 0.2403 BFGS: 8759 23:58:23 -241.756177 0.2395 BFGS: 8760 23:58:23 -241.750332 0.2358 BFGS: 8761 23:58:24 -241.758308 0.2381 BFGS: 8762 23:58:25 -241.753097 0.2380 BFGS: 8763 23:58:25 -241.754082 0.2386 BFGS: 8764 23:58:26 -241.754188 0.2403 BFGS: 8765 23:58:27 -241.756168 0.2395 BFGS: 8766 23:58:28 -241.750348 0.2358 BFGS: 8767 23:58:28 -241.758302 0.2381 BFGS: 8768 23:58:29 -241.753108 0.2380 BFGS: 8769 23:58:30 -241.754094 0.2386 BFGS: 8770 23:58:30 -241.754181 0.2403 BFGS: 8771 23:58:31 -241.756162 0.2395 BFGS: 8772 23:58:32 -241.750360 0.2358 BFGS: 8773 23:58:32 -241.758297 0.2381 BFGS: 8774 23:58:33 -241.753118 0.2380 BFGS: 8775 23:58:33 -241.758623 0.2379 BFGS: 8776 23:58:35 -241.753778 0.2384 BFGS: 8777 23:58:35 -241.753995 0.2386 BFGS: 8778 23:58:35 -241.754236 0.2405 BFGS: 8779 23:58:36 -241.756216 0.2395 BFGS: 8780 23:58:36 -241.750235 0.2356 BFGS: 8781 23:58:37 -241.758345 0.2381 BFGS: 8782 23:58:38 -241.753033 0.2380 BFGS: 8783 23:58:39 -241.754025 0.2385 BFGS: 8784 23:58:39 -241.754223 0.2404 BFGS: 8785 23:58:40 -241.756202 0.2395 BFGS: 8786 23:58:40 -241.750279 0.2357 BFGS: 8787 23:58:41 -241.758330 0.2381 BFGS: 8788 23:58:41 -241.753062 0.2380 BFGS: 8789 23:58:41 -241.754051 0.2385 BFGS: 8790 23:58:42 -241.754207 0.2404 BFGS: 8791 23:58:43 -241.756187 0.2395 BFGS: 8792 23:58:44 -241.750308 0.2357 BFGS: 8793 23:58:45 -241.758318 0.2381 BFGS: 8794 23:58:45 -241.753083 0.2380 BFGS: 8795 23:58:46 -241.754071 0.2385 BFGS: 8796 23:58:46 -241.754193 0.2403 BFGS: 8797 23:58:47 -241.756175 0.2395 BFGS: 8798 23:58:47 -241.750329 0.2358 BFGS: 8799 23:58:48 -241.758309 0.2381 BFGS: 8800 23:58:48 -241.753098 0.2380 BFGS: 8801 23:58:49 -241.754086 0.2386 BFGS: 8802 23:58:49 -241.754182 0.2403 BFGS: 8803 23:58:50 -241.756166 0.2395 BFGS: 8804 23:58:51 -241.750345 0.2358 BFGS: 8805 23:58:52 -241.758302 0.2381 BFGS: 8806 23:58:52 -241.753111 0.2380 BFGS: 8807 23:58:53 -241.754097 0.2386 BFGS: 8808 23:58:53 -241.754175 0.2403 BFGS: 8809 23:58:53 -241.756160 0.2395 BFGS: 8810 23:58:54 -241.750358 0.2358 BFGS: 8811 23:58:54 -241.758297 0.2381 BFGS: 8812 23:58:55 -241.753120 0.2380 BFGS: 8813 23:58:55 -241.758624 0.2379 BFGS: 8814 23:58:56 -241.753778 0.2384 BFGS: 8815 23:58:57 -241.753996 0.2385 BFGS: 8816 23:58:58 -241.754231 0.2405 BFGS: 8817 23:58:59 -241.756216 0.2395 BFGS: 8818 23:58:59 -241.750232 0.2356 BFGS: 8819 23:59:00 -241.758346 0.2381 BFGS: 8820 23:59:00 -241.753034 0.2380 BFGS: 8821 23:59:00 -241.754027 0.2385 BFGS: 8822 23:59:00 -241.754218 0.2404 BFGS: 8823 23:59:01 -241.756200 0.2395 BFGS: 8824 23:59:01 -241.750277 0.2357 BFGS: 8825 23:59:01 -241.758330 0.2381 BFGS: 8826 23:59:02 -241.753064 0.2380 BFGS: 8827 23:59:03 -241.754054 0.2385 BFGS: 8828 23:59:03 -241.754201 0.2403 BFGS: 8829 23:59:04 -241.756185 0.2395 BFGS: 8830 23:59:04 -241.750307 0.2357 BFGS: 8831 23:59:05 -241.758318 0.2381 BFGS: 8832 23:59:06 -241.753085 0.2380 BFGS: 8833 23:59:06 -241.754074 0.2385 BFGS: 8834 23:59:06 -241.754187 0.2403 BFGS: 8835 23:59:07 -241.756173 0.2395 BFGS: 8836 23:59:08 -241.750328 0.2358 BFGS: 8837 23:59:09 -241.758309 0.2381 BFGS: 8838 23:59:09 -241.753101 0.2380 BFGS: 8839 23:59:10 -241.754090 0.2386 BFGS: 8840 23:59:11 -241.754176 0.2403 BFGS: 8841 23:59:11 -241.756164 0.2395 BFGS: 8842 23:59:12 -241.750345 0.2358 BFGS: 8843 23:59:13 -241.758302 0.2381 BFGS: 8844 23:59:14 -241.753114 0.2380 BFGS: 8845 23:59:14 -241.754102 0.2386 BFGS: 8846 23:59:15 -241.754168 0.2403 BFGS: 8847 23:59:16 -241.756157 0.2395 BFGS: 8848 23:59:16 -241.750358 0.2358 BFGS: 8849 23:59:17 -241.758296 0.2381 BFGS: 8850 23:59:18 -241.753123 0.2380 BFGS: 8851 23:59:18 -241.758624 0.2379 BFGS: 8852 23:59:19 -241.753780 0.2384 BFGS: 8853 23:59:19 -241.753999 0.2385 BFGS: 8854 23:59:20 -241.754227 0.2405 BFGS: 8855 23:59:21 -241.756214 0.2395 BFGS: 8856 23:59:21 -241.750231 0.2356 BFGS: 8857 23:59:22 -241.758346 0.2381 BFGS: 8858 23:59:22 -241.753037 0.2380 BFGS: 8859 23:59:23 -241.754031 0.2385 BFGS: 8860 23:59:24 -241.754213 0.2404 BFGS: 8861 23:59:24 -241.756199 0.2395 BFGS: 8862 23:59:25 -241.750276 0.2357 BFGS: 8863 23:59:25 -241.758330 0.2381 BFGS: 8864 23:59:26 -241.753067 0.2380 BFGS: 8865 23:59:26 -241.754058 0.2385 BFGS: 8866 23:59:27 -241.754196 0.2403 BFGS: 8867 23:59:27 -241.756183 0.2395 BFGS: 8868 23:59:28 -241.750306 0.2358 BFGS: 8869 23:59:29 -241.758318 0.2381 BFGS: 8870 23:59:29 -241.753089 0.2380 BFGS: 8871 23:59:30 -241.754079 0.2385 BFGS: 8872 23:59:30 -241.754181 0.2403 BFGS: 8873 23:59:32 -241.756171 0.2395 BFGS: 8874 23:59:32 -241.750328 0.2358 BFGS: 8875 23:59:33 -241.758308 0.2381 BFGS: 8876 23:59:34 -241.753105 0.2380 BFGS: 8877 23:59:35 -241.754094 0.2385 BFGS: 8878 23:59:35 -241.754170 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00:11:19 -241.754105 0.2385 BFGS: 9976 00:11:20 -241.754140 0.2385 BFGS: 9977 00:11:21 -241.754858 0.2391 BFGS: 9978 00:11:21 -241.756820 0.2390 BFGS: 9979 00:11:22 -241.751688 0.2368 BFGS: 9980 00:11:22 -241.758330 0.2381 BFGS: 9981 00:11:23 -241.753587 0.2382 BFGS: 9982 00:11:23 -241.758595 0.2378 BFGS: 9983 00:11:24 -241.754031 0.2384 BFGS: 9984 00:11:25 -241.758649 0.2378 BFGS: 9985 00:11:25 -241.754136 0.2385 BFGS: 9986 00:11:26 -241.758661 0.2378 BFGS: 9987 00:11:27 -241.758668 0.2378 BFGS: 9988 00:11:27 -241.753593 0.2385 BFGS: 9989 00:11:28 -241.753961 0.2384 BFGS: 9990 00:11:29 -241.755378 0.2380 BFGS: 9991 00:11:29 -241.757094 0.2385 BFGS: 9992 00:11:30 -241.751772 0.2375 BFGS: 9993 00:11:31 -241.758432 0.2380 BFGS: 9994 00:11:31 -241.753523 0.2383 BFGS: 9995 00:11:32 -241.758666 0.2378 BFGS: 9996 00:11:33 -241.753939 0.2384 BFGS: 9997 00:11:33 -241.754085 0.2385 BFGS: 9998 00:11:34 -241.755131 0.2390 BFGS: 9999 00:11:35 -241.756952 0.2388 BFGS: 10000 00:11:35 -241.751793 0.2370 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.1889627889479268 eV/Angstrom Maximum stress component: 0.0022283264953547773 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', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.73265637 0.43148811 0.49334574] [0.26734363 0.56851189 0.99334574] [0.23265637 0.06851189 0.49334574] [0.76734363 0.93148811 0.99334574] [0.66149242 0.56663294 0.87473401] [0.33850758 0.43336706 0.37473401] [0.16149242 0.93336706 0.87473401] [0.83850758 0.06663294 0.37473401] [0.82083635 0.41069996 0.37512837] [0.17916365 0.58930004 0.87512837] [0.32083635 0.08930004 0.37512837] [0.67916365 0.91069996 0.87512837] [0.65074205 0.47345328 0.37887806] [0.34925795 0.52654672 0.87887806] [0.15074205 0.02654672 0.37887806] [0.84925795 0.97345328 0.87887806] [0.69639623 0.3287611 0.5602761 ] [0.30360377 0.6712389 0.0602761 ] [0.19639623 0.1712389 0.5602761 ] [0.80360377 0.8287611 0.0602761 ] [0.79775056 0.65466593 0.58623073] [0.20224944 0.34533407 0.08623073] [0.29775056 0.84533407 0.58623073] [0.70224944 0.15466593 0.08623073] [0.86784775 0.45918805 0.81432481] [0.13215225 0.54081195 0.31432481] [0.36784775 0.04081195 0.81432481] [0.63215225 0.95918805 0.31432481] [0.70207888 0.63423741 0.01805973] [0.29792112 0.36576259 0.51805973] [0.20207888 0.86576259 0.01805973] [0.79792112 0.13423741 0.51805973] [0.62025885 0.47155036 0.96372387] [0.37974115 0.52844964 0.46372387] [0.12025885 0.02844964 0.96372387] [0.87974115 0.97155036 0.46372387] [0.57374029 0.62289551 0.796833 ] [0.42625971 0.37710449 0.296833 ] [0.07374029 0.87710449 0.796833 ] [0.92625971 0.12289551 0.296833 ] [0.49765343 0.77935885 0.42760109] [0.50234657 0.22064115 0.92760109] [0.99765343 0.72064115 0.42760109] [0.00234657 0.27935885 0.92760109] [0.77087174 0.53161047 0.69365123] [0.22912826 0.46838953 0.19365123] [0.27087174 0.96838953 0.69365123] [0.72912826 0.03161047 0.19365123] [0.50816565 0.92085427 0.43530683] [0.49183435 0.07914573 0.93530683] [0.00816565 0.57914573 0.43530683] [0.99183435 0.42085427 0.93530683] [0.38184549 0.72455818 0.52055532] [0.61815451 0.27544182 0.02055532] [0.88184549 0.77544182 0.52055532] [0.11815451 0.22455818 0.02055532] [0.58510406 0.70652092 0.34335112] [0.41489594 0.29347908 0.84335112] [0.08510406 0.79347908 0.34335112] [0.91489594 0.20652092 0.84335112]] cellpar = Cell([9.768923687267232, 9.47433462561008, 5.585995998757305]) forces = [[ 0.02300901 0.03347226 0.02178731] [-0.02300901 -0.03347226 0.02178731] [ 0.02300901 -0.03347226 0.02178731] [-0.02300901 0.03347226 0.02178731] [-0.11627879 0.09121253 0.1717081 ] [ 0.11627879 -0.09121253 0.1717081 ] [-0.11627879 -0.09121253 0.1717081 ] [ 0.11627879 0.09121253 0.1717081 ] [-0.03109828 -0.03256569 -0.02818378] [ 0.03109828 0.03256569 -0.02818378] [-0.03109828 0.03256569 -0.02818378] [ 0.03109828 -0.03256569 -0.02818378] [-0.0182035 0.01039642 -0.00978758] [ 0.0182035 -0.01039642 -0.00978758] [-0.0182035 -0.01039642 -0.00978758] [ 0.0182035 0.01039642 -0.00978758] [ 0.01651499 0.00237033 0.01775068] [-0.01651499 -0.00237033 0.01775068] [ 0.01651499 -0.00237033 0.01775068] [-0.01651499 0.00237033 0.01775068] [ 0.11092846 0.12595042 -0.0004086 ] [-0.11092846 -0.12595042 -0.0004086 ] [ 0.11092846 -0.12595042 -0.0004086 ] [-0.11092846 0.12595042 -0.0004086 ] [-0.07327867 0.12037983 -0.09241091] [ 0.07327867 -0.12037983 -0.09241091] [-0.07327867 -0.12037983 -0.09241091] [ 0.07327867 0.12037983 -0.09241091] [-0.02368455 0.02785743 0.06210107] [ 0.02368455 -0.02785743 0.06210107] [-0.02368455 -0.02785743 0.06210107] [ 0.02368455 0.02785743 0.06210107] [ 0.00927129 -0.03131881 -0.0153235 ] [-0.00927129 0.03131881 -0.0153235 ] [ 0.00927129 0.03131881 -0.0153235 ] [-0.00927129 -0.03131881 -0.0153235 ] [-0.02418812 0.02380265 -0.00656588] [ 0.02418812 -0.02380265 -0.00656588] [-0.02418812 -0.02380265 -0.00656588] [ 0.02418812 0.02380265 -0.00656588] [ 0.17218644 -0.09726225 -0.12130281] [-0.17218644 0.09726225 -0.12130281] [ 0.17218644 0.09726225 -0.12130281] [-0.17218644 -0.09726225 -0.12130281] [ 0.10116625 -0.18896279 -0.01043204] [-0.10116625 0.18896279 -0.01043204] [ 0.10116625 0.18896279 -0.01043204] [-0.10116625 -0.18896279 -0.01043204] [ 0.02748147 0.06939773 -0.08314283] [-0.02748147 -0.06939773 -0.08314283] [ 0.02748147 -0.06939773 -0.08314283] [-0.02748147 0.06939773 -0.08314283] [-0.18156319 0.00328904 0.16568155] [ 0.18156319 -0.00328904 0.16568155] [-0.18156319 -0.00328904 0.16568155] [ 0.18156319 0.00328904 0.16568155] [-0.05615744 -0.02374474 -0.07147078] [ 0.05615744 0.02374474 -0.07147078] [-0.05615744 0.02374474 -0.07147078] [ 0.05615744 -0.02374474 -0.07147078]] stress = [-0.00063663 -0.00222833 -0.00216207 0. 0. 0. ] energy per atom = -3.9841080451506112 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0