element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: AB6C4D_mP48_14_e_6e_4e_e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.902', '2.2828037', '3.1697847', '106.5004', '0.00095907686', '0.7160573', '0.38730135', '0.10334064', '0.87065367', '0.51890656', '0.23984218', '0.57934962', '0.59611094', '0.56693925', '0.63558247', '0.54517726', '0.67858156', '0.78305177', '0.23141289', '0.79638903', '0.035717774', '0.28270649', '0.47750133', '0.97324556', '0.33475929', '0.12336', '0.76079115', '0.49740227', '0.36895001', '0.67286917', '0.57805761', '0.81783176', '0.81865338', '0.31143621', '0.74594112', '0.96545468', '0.34278928', '0.052576867', '0.58508906', '0.35608326'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'O'] representative atom coordinates = [[0.22635638 0.7160573 0.61365773] [0.06552752 0.87065367 0.58443408] [0.0476203 0.57934962 0.64373124] [0.47658473 0.63558247 0.02176199] [0.21575578 0.78305177 0.44716867] [0.23097605 0.03571777 0.51368254] [0.80798275 0.97324556 0.14274204] [0.12855546 0.76079115 0.62595773] [0.21283479 0.67286917 0.7908924 ] [0.19495934 0.81865338 0.50639555] [0.06036256 0.96545468 0.40315184] [0.34041035 0.58508906 0.69649361]] spacegroup = 14 cell = [[11.8655, 0, 0], [0, 8.9075, 0], [-11.993466612463, 0, 3.8998991237883]] ========================================= Step Time Energy fmax BFGS: 0 19:46:58 -315.388749 109.942950 BFGS: 1 19:46:59 -340.698505 40.104918 BFGS: 2 19:46:59 -346.644638 50.783263 BFGS: 3 19:47:00 -350.288173 35.939909 BFGS: 4 19:47:01 -347.982962 25.498592 BFGS: 5 19:47:02 -355.154327 31.158145 BFGS: 6 19:47:03 -353.360191 26.486824 BFGS: 7 19:47:04 -354.226123 25.010554 BFGS: 8 19:47:05 -354.766129 15.576871 BFGS: 9 19:47:07 -348.939874 29.490719 BFGS: 10 19:47:07 -355.944415 24.612463 BFGS: 11 19:47:08 -354.158380 29.975934 BFGS: 12 19:47:09 -354.941092 34.131181 BFGS: 13 19:47:10 -354.933046 23.581374 BFGS: 14 19:47:11 -357.284842 20.510068 BFGS: 15 19:47:12 -359.222898 31.678201 BFGS: 16 19:47:12 -358.204277 39.912703 BFGS: 17 19:47:13 -366.401102 12.149795 BFGS: 18 19:47:13 -369.618773 11.511990 BFGS: 19 19:47:14 -372.656754 14.015515 BFGS: 20 19:47:14 -377.552053 14.862728 BFGS: 21 19:47:15 -383.246411 17.173539 BFGS: 22 19:47:16 -389.930268 19.640790 BFGS: 23 19:47:18 -397.259617 19.872864 BFGS: 24 19:47:19 -403.956179 13.596197 BFGS: 25 19:47:21 -409.873492 16.610975 BFGS: 26 19:47:22 -415.749999 20.268552 BFGS: 27 19:47:24 -420.960114 32.497893 BFGS: 28 19:47:25 -428.191061 35.876146 BFGS: 29 19:47:26 -435.538578 36.353045 BFGS: 30 19:47:27 -440.826315 46.876424 BFGS: 31 19:47:29 -449.828228 55.856975 BFGS: 32 19:47:30 -457.389172 51.087990 BFGS: 33 19:47:30 -474.759864 22.537769 BFGS: 34 19:47:31 -480.515215 13.927759 BFGS: 35 19:47:32 -484.298436 11.859684 BFGS: 36 19:47:33 -487.967182 13.494781 BFGS: 37 19:47:34 -491.506958 16.308842 BFGS: 38 19:47:35 -494.422554 18.679573 BFGS: 39 19:47:37 -497.035451 20.632629 BFGS: 40 19:47:38 -499.780667 22.770840 BFGS: 41 19:47:40 -502.225221 25.222195 BFGS: 42 19:47:41 -504.762212 25.310255 BFGS: 43 19:47:42 -507.254994 25.813383 BFGS: 44 19:47:43 -509.728462 26.271823 BFGS: 45 19:47:44 -512.227857 27.844541 BFGS: 46 19:47:46 -514.728232 29.591439 BFGS: 47 19:47:47 -518.097408 25.675840 BFGS: 48 19:47:48 -521.473442 26.649721 BFGS: 49 19:47:50 -524.842649 28.272196 BFGS: 50 19:47:52 -528.217208 29.880012 BFGS: 51 19:47:53 -531.610270 31.366569 BFGS: 52 19:47:54 -534.871129 32.470961 BFGS: 53 19:47:55 -538.072966 32.214446 BFGS: 54 19:47:56 -540.895750 32.713506 BFGS: 55 19:47:58 -543.857253 31.406908 BFGS: 56 19:48:00 -546.805300 31.130225 BFGS: 57 19:48:00 -549.949314 30.356692 BFGS: 58 19:48:01 -553.126107 29.756104 BFGS: 59 19:48:01 -556.328759 29.022539 BFGS: 60 19:48:02 -559.474686 28.332353 BFGS: 61 19:48:03 -562.595606 27.541615 BFGS: 62 19:48:04 -565.624245 26.817226 BFGS: 63 19:48:04 -568.601193 29.361362 BFGS: 64 19:48:06 -571.478569 32.110278 BFGS: 65 19:48:06 -574.407142 34.625198 BFGS: 66 19:48:07 -577.252288 35.924706 BFGS: 67 19:48:08 -579.880753 39.173070 BFGS: 68 19:48:10 -582.072414 35.498314 BFGS: 69 19:48:11 -584.556138 35.517232 BFGS: 70 19:48:13 -586.957840 35.204468 BFGS: 71 19:48:15 -589.063234 33.773234 BFGS: 72 19:48:16 -590.924704 33.211142 BFGS: 73 19:48:18 -592.724583 32.717896 BFGS: 74 19:48:19 -594.484826 32.203498 BFGS: 75 19:48:20 -596.241219 31.583198 BFGS: 76 19:48:21 -597.988536 30.950512 BFGS: 77 19:48:23 -599.725089 30.290967 BFGS: 78 19:48:24 -601.470505 29.599493 BFGS: 79 19:48:26 -603.185666 28.976333 BFGS: 80 19:48:27 -604.907574 28.257494 BFGS: 81 19:48:28 -606.596741 27.650014 BFGS: 82 19:48:30 -608.270854 26.991412 BFGS: 83 19:48:31 -609.929105 26.387215 BFGS: 84 19:48:33 -611.567397 25.778419 BFGS: 85 19:48:34 -613.192951 25.193696 BFGS: 86 19:48:36 -614.794172 24.626495 BFGS: 87 19:48:37 -616.375727 24.069032 BFGS: 88 19:48:38 -617.928684 23.556086 BFGS: 89 19:48:39 -619.455963 23.699983 BFGS: 90 19:48:40 -620.958567 25.433982 BFGS: 91 19:48:41 -622.429356 26.626895 BFGS: 92 19:48:42 -623.880589 28.344602 BFGS: 93 19:48:43 -625.305914 29.497338 BFGS: 94 19:48:44 -626.722170 31.054038 BFGS: 95 19:48:45 -628.123474 32.127299 BFGS: 96 19:48:46 -629.529465 33.461690 BFGS: 97 19:48:46 -630.930675 34.421213 BFGS: 98 19:48:47 -632.352261 35.505386 BFGS: 99 19:48:48 -633.779889 36.367032 BFGS: 100 19:48:49 -635.237972 37.167948 BFGS: 101 19:48:50 -636.723687 37.899443 BFGS: 102 19:48:51 -638.249831 38.491555 BFGS: 103 19:48:53 -639.817327 39.026832 BFGS: 104 19:48:54 -641.429739 39.466348 BFGS: 105 19:48:56 -643.093632 39.798680 BFGS: 106 19:48:57 -644.801057 40.123721 BFGS: 107 19:48:57 -646.558982 40.272504 BFGS: 108 19:48:58 -648.351110 40.519151 BFGS: 109 19:48:59 -650.192692 40.509612 BFGS: 110 19:49:00 -652.043755 40.700545 BFGS: 111 19:49:01 -653.935720 40.591257 BFGS: 112 19:49:01 -655.814940 40.883492 BFGS: 113 19:49:02 -657.724403 40.581753 BFGS: 114 19:49:03 -659.609828 40.528006 BFGS: 115 19:49:04 -661.522422 40.109250 BFGS: 116 19:49:05 -663.425267 39.976831 BFGS: 117 19:49:06 -665.359194 39.651281 BFGS: 118 19:49:07 -667.308963 39.369480 BFGS: 119 19:49:08 -669.300259 39.037347 BFGS: 120 19:49:09 -671.330949 38.605498 BFGS: 121 19:49:10 -673.404453 38.207972 BFGS: 122 19:49:11 -675.504738 37.595820 BFGS: 123 19:49:12 -677.615197 37.065872 BFGS: 124 19:49:14 -679.723992 36.235905 BFGS: 125 19:49:15 -681.803735 35.584327 BFGS: 126 19:49:15 -683.866015 34.552321 BFGS: 127 19:49:16 -685.898152 33.786684 BFGS: 128 19:49:17 -687.909589 32.540224 BFGS: 129 19:49:17 -689.898824 31.875228 BFGS: 130 19:49:18 -691.877171 31.736989 BFGS: 131 19:49:19 -693.852306 31.248303 BFGS: 132 19:49:19 -695.829993 31.041834 BFGS: 133 19:49:20 -697.804030 30.605157 BFGS: 134 19:49:21 -699.710184 30.443673 BFGS: 135 19:49:21 -701.571444 30.163089 BFGS: 136 19:49:22 -703.385615 30.059826 BFGS: 137 19:49:23 -705.166043 29.885809 BFGS: 138 19:49:23 -706.908530 29.817793 BFGS: 139 19:49:24 -708.616456 29.702584 BFGS: 140 19:49:25 -710.283967 29.629068 BFGS: 141 19:49:25 -711.914535 29.481395 BFGS: 142 19:49:26 -713.502633 29.365087 BFGS: 143 19:49:27 -715.050364 29.126401 BFGS: 144 19:49:27 -716.551784 28.928331 BFGS: 145 19:49:28 -718.005935 28.563257 BFGS: 146 19:49:29 -719.410595 28.248596 BFGS: 147 19:49:29 -720.765620 27.767069 BFGS: 148 19:49:30 -722.069224 27.357352 BFGS: 149 19:49:31 -723.323060 26.794752 BFGS: 150 19:49:31 -724.527722 26.340651 BFGS: 151 19:49:32 -725.685568 25.748681 BFGS: 152 19:49:33 -726.794357 25.288382 BFGS: 153 19:49:33 -727.851299 24.709403 BFGS: 154 19:49:34 -728.858318 24.273052 BFGS: 155 19:49:35 -729.825699 23.731036 BFGS: 156 19:49:35 -730.754627 23.336797 BFGS: 157 19:49:36 -731.654743 22.838705 BFGS: 158 19:49:37 -732.525509 22.469617 BFGS: 159 19:49:38 -733.376171 22.011198 BFGS: 160 19:49:39 -734.206545 21.649993 BFGS: 161 19:49:39 -735.022960 21.217155 BFGS: 162 19:49:39 -735.825038 20.848061 BFGS: 163 19:49:40 -736.617289 20.417886 BFGS: 164 19:49:41 -737.395669 20.024986 BFGS: 165 19:49:42 -738.132788 19.552494 BFGS: 166 19:49:42 -739.135443 19.471286 BFGS: 167 19:49:43 -740.007812 19.171675 BFGS: 168 19:49:43 -740.857161 18.848374 BFGS: 169 19:49:44 -741.698661 18.537290 BFGS: 170 19:49:45 -742.544654 18.201076 BFGS: 171 19:49:45 -743.431524 17.906640 BFGS: 172 19:49:46 -744.275491 17.599256 BFGS: 173 19:49:47 -745.152666 17.339226 BFGS: 174 19:49:47 -746.091522 17.140344 BFGS: 175 19:49:48 -747.061330 16.959648 BFGS: 176 19:49:48 -748.117825 16.760675 BFGS: 177 19:49:49 -749.144126 16.622354 BFGS: 178 19:49:50 -750.054507 16.573367 BFGS: 179 19:49:50 -751.376770 16.392089 BFGS: 180 19:49:51 -752.672209 16.321823 BFGS: 181 19:49:52 -754.232562 16.266915 BFGS: 182 19:49:52 -755.829606 16.245688 BFGS: 183 19:49:53 -757.587026 16.273599 BFGS: 184 19:49:54 -759.490775 16.301944 BFGS: 185 19:49:55 -761.536690 16.408661 BFGS: 186 19:49:57 -763.745630 16.504159 BFGS: 187 19:49:58 -766.186077 16.683817 BFGS: 188 19:49:59 -768.750901 16.827302 BFGS: 189 19:50:00 -771.611014 17.077535 BFGS: 190 19:50:01 -774.668445 17.297091 BFGS: 191 19:50:02 -778.095929 18.200706 BFGS: 192 19:50:03 -781.898004 19.456034 BFGS: 193 19:50:05 -786.584750 20.625391 BFGS: 194 19:50:06 -792.901444 21.498637 BFGS: 195 19:50:06 -799.996485 19.917195 BFGS: 196 19:50:07 -803.112577 20.245805 BFGS: 197 19:50:08 -805.177204 20.222255 BFGS: 198 19:50:09 -806.993943 20.053886 BFGS: 199 19:50:10 -808.742893 19.856411 BFGS: 200 19:50:11 -810.407446 19.590799 BFGS: 201 19:50:12 -812.051147 19.334387 BFGS: 202 19:50:14 -813.639380 19.006129 BFGS: 203 19:50:15 -815.209296 18.685792 BFGS: 204 19:50:16 -816.749963 18.327411 BFGS: 205 19:50:17 -818.259764 17.950196 BFGS: 206 19:50:18 -819.759802 17.541089 BFGS: 207 19:50:20 -821.214075 17.126951 BFGS: 208 19:50:21 -822.668130 16.671561 BFGS: 209 19:50:22 -824.028969 16.240225 BFGS: 210 19:50:23 -825.413065 15.719619 BFGS: 211 19:50:24 -826.617999 15.321054 BFGS: 212 19:50:25 -827.894906 14.772717 BFGS: 213 19:50:26 -828.904667 14.455236 BFGS: 214 19:50:27 -829.967445 14.046668 BFGS: 215 19:50:28 -830.821594 13.835129 BFGS: 216 19:50:29 -831.656401 13.647303 BFGS: 217 19:50:29 -832.352180 13.576232 BFGS: 218 19:50:30 -833.003180 13.540058 BFGS: 219 19:50:31 -833.583774 13.578282 BFGS: 220 19:50:31 -834.130757 13.609645 BFGS: 221 19:50:32 -834.637935 13.728212 BFGS: 222 19:50:33 -835.122481 13.806827 BFGS: 223 19:50:34 -835.583498 13.993212 BFGS: 224 19:50:34 -836.033234 14.112992 BFGS: 225 19:50:35 -836.472248 14.347112 BFGS: 226 19:50:36 -836.905507 14.521339 BFGS: 227 19:50:37 -837.336670 14.785187 BFGS: 228 19:50:37 -837.768988 15.011754 BFGS: 229 19:50:38 -838.206321 15.286100 BFGS: 230 19:50:39 -838.643932 15.558533 BFGS: 231 19:50:40 -839.091089 15.817984 BFGS: 232 19:50:40 -839.550163 16.099555 BFGS: 233 19:50:41 -840.025484 16.360640 BFGS: 234 19:50:41 -840.520638 16.619573 BFGS: 235 19:50:42 -841.042068 16.866221 BFGS: 236 19:50:43 -841.597758 17.084691 BFGS: 237 19:50:43 -842.190423 17.301543 BFGS: 238 19:50:44 -842.830998 17.468665 BFGS: 239 19:50:45 -843.530903 17.615521 BFGS: 240 19:50:45 -844.283117 17.681220 BFGS: 241 19:50:46 -845.088027 17.711614 BFGS: 242 19:50:47 -845.953269 17.629621 BFGS: 243 19:50:49 -846.880911 18.106869 BFGS: 244 19:50:50 -847.875047 19.187405 BFGS: 245 19:50:51 -848.930036 20.197796 BFGS: 246 19:50:52 -850.047924 21.076307 BFGS: 247 19:50:53 -851.222735 21.878199 BFGS: 248 19:50:54 -852.457037 22.534982 BFGS: 249 19:50:55 -853.746517 23.143250 BFGS: 250 19:50:57 -855.100206 23.614312 BFGS: 251 19:50:58 -856.521177 24.086194 BFGS: 252 19:50:59 -858.020661 24.418139 BFGS: 253 19:51:00 -859.607557 24.814200 BFGS: 254 19:51:02 -861.300918 24.995780 BFGS: 255 19:51:02 -863.090761 25.407975 BFGS: 256 19:51:04 -864.985765 25.151599 BFGS: 257 19:51:05 -866.745843 23.807077 BFGS: 258 19:51:05 -868.733777 24.621027 BFGS: 259 19:51:07 -870.622199 24.317391 BFGS: 260 19:51:08 -872.579510 23.819597 BFGS: 261 19:51:08 -874.551644 23.398372 BFGS: 262 19:51:09 -876.551790 22.923719 BFGS: 263 19:51:11 -878.560284 22.491033 BFGS: 264 19:51:12 -880.564982 21.952971 BFGS: 265 19:51:14 -882.570538 21.336718 BFGS: 266 19:51:15 -884.581069 20.744116 BFGS: 267 19:51:16 -886.589994 21.352898 BFGS: 268 19:51:17 -888.536612 20.676338 BFGS: 269 19:51:18 -890.542915 21.196807 BFGS: 270 19:51:20 -892.561534 23.646446 BFGS: 271 19:51:22 -894.811152 22.287578 BFGS: 272 19:51:22 -896.998439 22.797405 BFGS: 273 19:51:24 -899.462745 25.852350 BFGS: 274 19:51:26 -901.913782 33.560867 BFGS: 275 19:51:27 -905.012654 39.847498 BFGS: 276 19:51:27 -908.561629 40.735234 BFGS: 277 19:51:28 -912.357617 38.719561 BFGS: 278 19:51:29 -917.002040 33.694325 BFGS: 279 19:51:29 -922.981501 30.189143 BFGS: 280 19:51:30 -929.109760 29.253049 BFGS: 281 19:51:31 -933.634058 27.536728 BFGS: 282 19:51:32 -937.110956 25.506260 BFGS: 283 19:51:33 -939.946453 24.018000 BFGS: 284 19:51:34 -942.264968 22.849935 BFGS: 285 19:51:34 -944.392436 22.110100 BFGS: 286 19:51:35 -946.141744 25.308066 BFGS: 287 19:51:36 -947.813371 26.396036 BFGS: 288 19:51:36 -949.249643 28.663654 BFGS: 289 19:51:37 -950.616446 30.226419 BFGS: 290 19:51:38 -951.836571 31.806404 BFGS: 291 19:51:38 -953.000715 33.237276 BFGS: 292 19:51:39 -954.072336 34.455300 BFGS: 293 19:51:40 -955.095154 35.611992 BFGS: 294 19:51:41 -956.062611 36.580929 BFGS: 295 19:51:42 -956.993284 37.460075 BFGS: 296 19:51:43 -957.893131 38.205552 BFGS: 297 19:51:44 -958.770157 38.791567 BFGS: 298 19:51:46 -959.637033 39.272658 BFGS: 299 19:51:47 -960.497382 39.540441 BFGS: 300 19:51:48 -961.340546 39.700329 BFGS: 301 19:51:49 -962.169477 39.633549 BFGS: 302 19:51:50 -963.000164 39.419445 BFGS: 303 19:51:51 -963.741908 37.859930 BFGS: 304 19:51:52 -964.953152 37.225061 BFGS: 305 19:51:53 -966.579664 33.615874 BFGS: 306 19:51:54 -968.696663 29.511805 BFGS: 307 19:51:56 -971.052140 24.517052 BFGS: 308 19:51:56 -973.459222 20.723357 BFGS: 309 19:51:57 -975.855990 17.797921 BFGS: 310 19:51:59 -978.169115 17.461962 BFGS: 311 19:52:00 -980.262923 17.365084 BFGS: 312 19:52:01 -982.238952 17.509313 BFGS: 313 19:52:02 -984.109914 20.559627 BFGS: 314 19:52:03 -985.938347 23.895764 BFGS: 315 19:52:04 -987.704910 26.910192 BFGS: 316 19:52:05 -989.445491 30.219272 BFGS: 317 19:52:07 -991.133878 34.988371 BFGS: 318 19:52:08 -992.800909 39.362254 BFGS: 319 19:52:09 -994.431134 44.142351 BFGS: 320 19:52:09 -996.011254 48.144595 BFGS: 321 19:52:10 -997.569326 52.273042 BFGS: 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BFGS: 346 19:52:33 -1023.791122 66.610079 BFGS: 347 19:52:34 -1024.666845 66.294089 BFGS: 348 19:52:35 -1025.546036 65.965481 BFGS: 349 19:52:35 -1026.428685 65.618822 BFGS: 350 19:52:36 -1027.315259 65.253098 BFGS: 351 19:52:37 -1028.204434 64.888909 BFGS: 352 19:52:38 -1029.099073 64.495078 BFGS: 353 19:52:40 -1029.995806 64.116632 BFGS: 354 19:52:42 -1030.901808 63.680901 BFGS: 355 19:52:44 -1031.806421 63.305757 BFGS: 356 19:52:44 -1032.729747 62.751697 BFGS: 357 19:52:45 -1033.682797 61.615175 BFGS: 358 19:52:46 -1034.619388 61.194153 BFGS: 359 19:52:47 -1035.560044 60.677961 BFGS: 360 19:52:48 -1036.509391 60.199608 BFGS: 361 19:52:48 -1037.463924 59.666304 BFGS: 362 19:52:49 -1038.428830 59.169860 BFGS: 363 19:52:50 -1039.399773 58.599761 BFGS: 364 19:52:51 -1040.383382 58.091622 BFGS: 365 19:52:52 -1041.373843 57.472267 BFGS: 366 19:52:53 -1042.380223 56.963878 BFGS: 367 19:52:54 -1043.390792 56.242821 BFGS: 368 19:52:55 -1044.430452 55.857154 BFGS: 369 19:52:56 -1045.487561 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-2527.204367 3.358205 BFGS: 1312 20:11:41 -2527.206368 3.499636 BFGS: 1313 20:11:42 -2527.207275 3.567002 BFGS: 1314 20:11:44 -2527.207752 3.596208 BFGS: 1315 20:11:45 -2527.208079 3.618632 BFGS: 1316 20:11:46 -2527.208257 3.619412 BFGS: 1317 20:11:48 -2527.208372 3.617313 BFGS: 1318 20:11:49 -2527.208417 3.612130 BFGS: 1319 20:11:51 -2527.208500 3.606261 BFGS: 1320 20:11:52 -2527.208603 3.601261 BFGS: 1321 20:11:54 -2527.208856 3.599299 BFGS: 1322 20:11:56 -2527.209447 3.601500 BFGS: 1323 20:11:58 -2527.210894 3.618222 BFGS: 1324 20:12:00 -2527.214276 3.652986 BFGS: 1325 20:12:01 -2527.221967 3.722034 BFGS: 1326 20:12:03 -2527.239703 3.820812 BFGS: 1327 20:12:04 -2527.277263 3.893264 BFGS: 1328 20:12:06 -2527.356112 3.737750 BFGS: 1329 20:12:08 -2527.458061 3.608282 BFGS: 1330 20:12:10 -2527.558507 3.311156 BFGS: 1331 20:12:11 -2527.649219 2.901295 BFGS: 1332 20:12:12 -2527.726803 2.453663 BFGS: 1333 20:12:13 -2527.790144 2.578053 BFGS: 1334 20:12:15 -2527.838295 2.834937 BFGS: 1335 20:12:16 -2527.871339 3.071868 BFGS: 1336 20:12:17 -2527.889675 3.292008 BFGS: 1337 20:12:18 -2527.894776 3.424914 BFGS: 1338 20:12:20 -2527.895923 3.429699 BFGS: 1339 20:12:22 -2527.900101 3.490073 BFGS: 1340 20:12:23 -2527.902417 3.460434 BFGS: 1341 20:12:24 -2527.910466 3.415850 BFGS: 1342 20:12:26 -2527.926103 3.332895 BFGS: 1343 20:12:27 -2527.964941 3.089384 BFGS: 1344 20:12:28 -2528.014154 2.777123 BFGS: 1345 20:12:30 -2528.074757 2.781187 BFGS: 1346 20:12:32 -2528.143509 2.788762 BFGS: 1347 20:12:35 -2528.215338 2.727031 BFGS: 1348 20:12:37 -2528.282264 2.576476 BFGS: 1349 20:12:39 -2528.331315 2.298708 BFGS: 1350 20:12:40 -2528.340951 2.072746 BFGS: 1351 20:12:42 -2528.341794 2.010193 BFGS: 1352 20:12:44 -2528.342203 1.963483 BFGS: 1353 20:12:46 -2528.342280 1.957284 BFGS: 1354 20:12:47 -2528.342632 1.938277 BFGS: 1355 20:12:49 -2528.343126 1.915296 BFGS: 1356 20:12:51 -2528.344587 1.861049 BFGS: 1357 20:12:53 -2528.347978 1.751258 BFGS: 1358 20:12:55 -2528.356142 1.539022 BFGS: 1359 20:12:57 -2528.372341 1.299555 BFGS: 1360 20:12:58 -2528.394909 1.479930 BFGS: 1361 20:13:00 -2528.408448 1.730965 BFGS: 1362 20:13:01 -2528.414974 1.771901 BFGS: 1363 20:13:03 -2528.416639 1.685685 BFGS: 1364 20:13:05 -2528.416847 1.645079 BFGS: 1365 20:13:06 -2528.417218 1.551431 BFGS: 1366 20:13:08 -2528.417506 1.509791 BFGS: 1367 20:13:09 -2528.418832 1.393900 BFGS: 1368 20:13:11 -2528.421600 1.263903 BFGS: 1369 20:13:13 -2528.429157 1.100374 BFGS: 1370 20:13:15 -2528.446863 1.020628 BFGS: 1371 20:13:16 -2528.474622 1.126318 BFGS: 1372 20:13:17 -2528.511818 1.181807 BFGS: 1373 20:13:19 -2528.561902 1.091042 BFGS: 1374 20:13:20 -2528.601263 0.893975 BFGS: 1375 20:13:21 -2528.608131 0.758264 BFGS: 1376 20:13:22 -2528.610686 0.617294 BFGS: 1377 20:13:24 -2528.610832 0.639157 BFGS: 1378 20:13:26 -2528.610883 0.662957 BFGS: 1379 20:13:28 -2528.610913 0.693676 BFGS: 1380 20:13:30 -2528.610915 0.693896 BFGS: 1381 20:13:31 -2528.610918 0.692203 BFGS: 1382 20:13:33 -2528.610919 0.691447 BFGS: 1383 20:13:35 -2528.610927 0.687562 BFGS: 1384 20:13:37 -2528.610942 0.682665 BFGS: 1385 20:13:39 -2528.610986 0.672859 BFGS: 1386 20:13:41 -2528.611095 0.656376 BFGS: 1387 20:13:42 -2528.611380 0.634663 BFGS: 1388 20:13:44 -2528.612096 0.651981 BFGS: 1389 20:13:46 -2528.613834 0.664713 BFGS: 1390 20:13:48 -2528.617564 0.642400 BFGS: 1391 20:13:50 -2528.623689 0.651231 BFGS: 1392 20:13:51 -2528.629579 0.439382 BFGS: 1393 20:13:53 -2528.631992 0.157000 BFGS: 1394 20:13:55 -2528.632330 0.111012 BFGS: 1395 20:13:57 -2528.632346 0.107792 BFGS: 1396 20:13:59 -2528.632347 0.107655 BFGS: 1397 20:14:01 -2528.632347 0.107536 BFGS: 1398 20:14:05 -2528.632347 0.107496 BFGS: 1399 20:14:07 -2528.632348 0.107266 BFGS: 1400 20:14:08 -2528.632349 0.107061 BFGS: 1401 20:14:10 -2528.632353 0.106755 BFGS: 1402 20:14:13 -2528.632362 0.106581 BFGS: 1403 20:14:15 -2528.632387 0.128285 BFGS: 1404 20:14:18 -2528.632452 0.172942 BFGS: 1405 20:14:20 -2528.632627 0.249202 BFGS: 1406 20:14:22 -2528.633109 0.385644 BFGS: 1407 20:14:25 -2528.634562 0.665166 BFGS: 1408 20:14:27 -2528.639942 1.441918 BFGS: 1409 20:14:29 -2528.650820 3.121736 BFGS: 1410 20:14:32 -2528.664181 4.289172 BFGS: 1411 20:14:35 -2528.698308 4.796109 BFGS: 1412 20:14:38 -2528.773224 4.286848 BFGS: 1413 20:14:41 -2528.872736 0.688634 BFGS: 1414 20:14:44 -2528.889004 0.388549 BFGS: 1415 20:14:46 -2528.893640 0.159274 BFGS: 1416 20:14:48 -2528.894878 0.044477 BFGS: 1417 20:14:49 -2528.894926 0.012131 BFGS: 1418 20:14:50 -2528.894930 0.003399 BFGS: 1419 20:14:51 -2528.894930 0.001139 BFGS: 1420 20:14:52 -2528.894930 0.000358 BFGS: 1421 20:14:56 -2528.894930 0.000098 BFGS: 1422 20:14:58 -2528.894930 0.000038 BFGS: 1423 20:15:00 -2528.894930 0.000008 BFGS: 1424 20:15:02 -2528.894930 0.000004 BFGS: 1425 20:15:03 -2528.894930 0.000002 BFGS: 1426 20:15:05 -2528.894930 0.000001 BFGS: 1427 20:15:07 -2528.894930 0.000000 BFGS: 1428 20:15:09 -2528.894930 0.000000 BFGS: 1429 20:15:11 -2528.894930 0.000000 BFGS: 1430 20:15:13 -2528.894930 0.000000 BFGS: 1431 20:15:14 -2528.894930 0.000000 BFGS: 1432 20:15:15 -2528.894930 0.000000 Minimization converged after 1432 steps. Maximum force component: 2.11501930992824e-08 eV/Angstrom Maximum stress component: 8.162792412755371e-10 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', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O'] basis = [[0.97151056 0.45728051 0.0850546 ] [0.02848944 0.95728051 0.4149454 ] [0.02848944 0.54271949 0.9149454 ] [0.97151056 0.04271949 0.5850546 ] [0.13414841 0.6226159 0.32469534] [0.86585159 0.1226159 0.17530466] [0.86585159 0.3773841 0.67530466] [0.13414841 0.8773841 0.82469534] [0.07512954 0.50258699 0.62658804] [0.92487046 0.00258699 0.87341196] [0.92487046 0.49741301 0.37341196] [0.07512954 0.99741301 0.12658804] [0.36558107 0.4977498 0.81413764] [0.63441893 0.9977498 0.68586236] [0.63441893 0.5022502 0.18586236] [0.36558107 0.0022502 0.31413764] [0.76431624 0.59464552 0.76884703] [0.23568376 0.09464552 0.73115297] [0.23568376 0.40535448 0.23115297] [0.76431624 0.90535448 0.26884703] [0.6993758 0.81834344 0.14897468] [0.3006242 0.31834344 0.35102532] [0.3006242 0.18165656 0.85102532] [0.6993758 0.68165656 0.64897468] [0.06495383 0.77197381 0.48377672] [0.93504617 0.27197381 0.01622328] [0.93504617 0.22802619 0.51622328] [0.06495383 0.72802619 0.98377672] [0.84357075 0.56933927 0.14039729] [0.15642925 0.06933927 0.35960271] [0.15642925 0.43066073 0.85960271] [0.84357075 0.93066073 0.64039729] [0.42963303 0.81941623 0.0164563 ] [0.57036697 0.31941623 0.4835437 ] [0.57036697 0.18058377 0.9835437 ] [0.42963303 0.68058377 0.5164563 ] [0.31647174 0.76868171 0.60233073] [0.68352826 0.26868171 0.89766927] [0.68352826 0.23131829 0.39766927] [0.31647174 0.73131829 0.10233073] [0.70581006 0.64964468 0.18436331] [0.29418994 0.14964468 0.31563669] [0.29418994 0.35035532 0.81563669] [0.70581006 0.85035532 0.68436331] [0.44150616 0.39515119 0.78628512] [0.55849384 0.89515119 0.71371488] [0.55849384 0.60484881 0.21371488] [0.44150616 0.10484881 0.28628512]] cellpar = Cell([[7.161969255978591, -2.426327520163343e-15, 0.5061657960111183], [3.754412891058524e-17, 5.874498894271352, -2.0642107684040498e-14], [-6.438596526092361, -2.302793835805532e-15, 0.6851125961044733]]) forces = [[-5.77960865e-09 1.01017812e-08 1.01167425e-08] [ 5.77960865e-09 1.01017812e-08 -1.01167425e-08] [ 5.77960865e-09 -1.01017812e-08 -1.01167425e-08] [-5.77960865e-09 -1.01017812e-08 1.01167425e-08] [ 5.07871132e-09 1.26622649e-09 -4.99751742e-09] [-5.07871132e-09 1.26622649e-09 4.99751742e-09] [-5.07871132e-09 -1.26622649e-09 4.99751742e-09] [ 5.07871132e-09 -1.26622649e-09 -4.99751742e-09] [-2.39355978e-09 9.90514152e-11 4.34443028e-10] [ 2.39355978e-09 9.90514152e-11 -4.34443028e-10] [ 2.39355978e-09 -9.90514152e-11 -4.34443028e-10] [-2.39355978e-09 -9.90514152e-11 4.34443028e-10] [ 4.35095635e-09 9.73071098e-09 -1.07416442e-09] [-4.35095635e-09 9.73071098e-09 1.07416442e-09] [-4.35095635e-09 -9.73071098e-09 1.07416442e-09] [ 4.35095635e-09 -9.73071098e-09 -1.07416442e-09] [-4.57731532e-09 -8.36974541e-10 -6.34676547e-09] [ 4.57731532e-09 -8.36974541e-10 6.34676547e-09] [ 4.57731532e-09 8.36974541e-10 6.34676547e-09] [-4.57731532e-09 8.36974541e-10 -6.34676547e-09] [-4.87952849e-09 -6.18478461e-10 4.36291349e-09] [ 4.87952849e-09 -6.18478461e-10 -4.36291349e-09] [ 4.87952849e-09 6.18478461e-10 -4.36291349e-09] [-4.87952849e-09 6.18478461e-10 4.36291349e-09] [-1.39748583e-09 -4.32528276e-09 6.20746625e-09] [ 1.39748583e-09 -4.32528276e-09 -6.20746625e-09] [ 1.39748583e-09 4.32528276e-09 -6.20746625e-09] [-1.39748583e-09 4.32528276e-09 6.20746625e-09] [-2.17005514e-09 7.01076358e-09 4.55927693e-10] [ 2.17005514e-09 7.01076358e-09 -4.55927693e-10] [ 2.17005514e-09 -7.01076358e-09 -4.55927693e-10] [-2.17005514e-09 -7.01076358e-09 4.55927693e-10] [-1.63933864e-09 -6.27360727e-09 2.11501931e-08] [ 1.63933864e-09 -6.27360727e-09 -2.11501931e-08] [ 1.63933864e-09 6.27360727e-09 -2.11501931e-08] [-1.63933864e-09 6.27360727e-09 2.11501931e-08] [ 2.75648422e-09 1.17223985e-09 -1.97891641e-09] [-2.75648422e-09 1.17223985e-09 1.97891641e-09] [-2.75648422e-09 -1.17223985e-09 1.97891641e-09] [ 2.75648422e-09 -1.17223985e-09 -1.97891641e-09] [-8.93295622e-10 5.18469144e-09 -9.17476020e-09] [ 8.93295622e-10 5.18469144e-09 9.17476020e-09] [ 8.93295622e-10 -5.18469144e-09 9.17476020e-09] [-8.93295622e-10 -5.18469144e-09 -9.17476020e-09] [ 4.64233578e-09 -1.26879971e-08 1.92542705e-09] [-4.64233578e-09 -1.26879971e-08 -1.92542705e-09] [-4.64233578e-09 1.26879971e-08 -1.92542705e-09] [ 4.64233578e-09 1.26879971e-08 1.92542705e-09]] stress = [-8.16279241e-10 -1.40257972e-10 -7.10049123e-10 2.02883373e-24 1.20115179e-10 4.63022379e-25] energy per atom = -52.68531104915584 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0