element(s): ['Cl', 'H', 'O'] AFLOW prototype label: AB5C2_mP32_14_e_5e_2e 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.1958', '1.6879013', '0.93842241', '146.3641', '0.032693616', '0.67039333', '0.87476066', '0.42286251', '0.89964008', '0.26626314', '0.38655197', '0.84841446', '0.47775237', '0.70625843', '0.80498563', '0.6294418', '0.1915338', '0.016053929', '0.89329428', '0.21334186', '0.89730901', '0.80550157', '0.55491019', '0.86946591', '0.52189095', '0.28446661', '0.94042815', '0.9861721'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'H', 'H', 'H', 'H', 'H', 'O', 'O'] representative atom coordinates = [[0.96730638 0.67039333 0.15793296] [0.57713749 0.89964008 0.15659937] [0.61344803 0.84841446 0.9087996 ] [0.29374157 0.80498563 0.07681663] [0.8084662 0.01605393 0.29823952] [0.78665814 0.89730901 0.40784029] [0.44508981 0.86946591 0.03301924] [0.71553339 0.94042815 0.29829451]] spacegroup = 14 cell = [[4.058, 0, 0], [0, 12.1458, 0], [1.2674483162433, 0, 6.6326866393379]] ========================================= Step Time Energy fmax BFGS: 0 11:30:43 -113.200374 10.2662 BFGS: 1 11:30:43 -116.829558 16.3468 BFGS: 2 11:30:43 -120.119787 12.4716 BFGS: 3 11:30:43 -121.478553 11.3508 BFGS: 4 11:30:43 -122.721306 18.6037 BFGS: 5 11:30:43 -125.729214 18.1273 BFGS: 6 11:30:43 -128.217916 10.9067 BFGS: 7 11:30:43 -133.106156 15.1233 BFGS: 8 11:30:43 -134.663977 15.8858 BFGS: 9 11:30:43 -131.765670 55.2546 BFGS: 10 11:30:43 -136.513995 12.2313 BFGS: 11 11:30:44 -137.382368 9.0083 BFGS: 12 11:30:45 -134.814467 27.4536 BFGS: 13 11:30:45 -140.223827 6.1876 BFGS: 14 11:30:45 -142.121963 5.8525 BFGS: 15 11:30:45 -143.981419 7.8937 BFGS: 16 11:30:46 -145.777583 15.4514 BFGS: 17 11:30:46 -147.478579 25.7076 BFGS: 18 11:30:46 -149.056164 36.1533 BFGS: 19 11:30:46 -150.493753 42.2177 BFGS: 20 11:30:47 -151.786944 38.4259 BFGS: 21 11:30:47 -153.304039 23.9231 BFGS: 22 11:30:47 -155.705566 15.9280 BFGS: 23 11:30:47 -158.215733 12.7068 BFGS: 24 11:30:47 -160.610762 13.1826 BFGS: 25 11:30:48 -165.297524 17.7351 BFGS: 26 11:30:48 -171.375058 23.2835 BFGS: 27 11:30:48 -174.101918 21.9022 BFGS: 28 11:30:49 -175.490742 13.1341 BFGS: 29 11:30:49 -176.530090 12.5201 BFGS: 30 11:30:49 -177.850204 7.0990 BFGS: 31 11:30:50 -179.006674 4.7808 BFGS: 32 11:30:50 -180.097320 4.6331 BFGS: 33 11:30:51 -181.151753 6.4782 BFGS: 34 11:30:51 -182.175616 9.9447 BFGS: 35 11:30:52 -183.180590 13.2012 BFGS: 36 11:30:52 -184.179891 16.1642 BFGS: 37 11:30:53 -185.182269 18.7892 BFGS: 38 11:30:53 -186.189825 21.0765 BFGS: 39 11:30:54 -187.196650 23.0124 BFGS: 40 11:30:54 -188.196857 24.6195 BFGS: 41 11:30:54 -189.182574 25.9240 BFGS: 42 11:30:54 -190.150141 26.9462 BFGS: 43 11:30:55 -191.091521 27.7046 BFGS: 44 11:30:56 -192.011542 28.1710 BFGS: 45 11:30:56 -192.895023 28.4266 BFGS: 46 11:30:57 -193.781107 28.1560 BFGS: 47 11:30:58 -194.604059 27.9936 BFGS: 48 11:30:58 -195.460356 27.0346 BFGS: 49 11:30:59 -196.309098 26.1789 BFGS: 50 11:31:00 -197.197834 24.7666 BFGS: 51 11:31:00 -198.117187 23.0918 BFGS: 52 11:31:01 -198.888893 20.2794 BFGS: 53 11:31:02 -200.440511 21.3118 BFGS: 54 11:31:02 -203.102826 19.7283 BFGS: 55 11:31:04 -205.976144 20.3752 BFGS: 56 11:31:04 -210.920992 22.1188 BFGS: 57 11:31:05 -216.830470 33.4864 BFGS: 58 11:31:05 -215.713842 56.3370 BFGS: 59 11:31:06 -219.882451 20.5660 BFGS: 60 11:31:06 -220.865190 18.9637 BFGS: 61 11:31:07 -221.853620 19.0518 BFGS: 62 11:31:08 -222.839164 19.0559 BFGS: 63 11:31:09 -223.833238 19.0528 BFGS: 64 11:31:10 -224.783721 19.1024 BFGS: 65 11:31:10 -227.182923 18.8374 BFGS: 66 11:31:11 -229.679703 20.8703 BFGS: 67 11:31:12 -232.290080 25.2986 BFGS: 68 11:31:13 -235.462835 25.5839 BFGS: 69 11:31:14 -239.244463 27.0438 BFGS: 70 11:31:14 -243.498476 26.3274 BFGS: 71 11:31:15 -248.212632 27.0485 BFGS: 72 11:31:16 -252.569452 30.3404 BFGS: 73 11:31:17 -256.931297 25.2362 BFGS: 74 11:31:17 -259.488203 21.8538 BFGS: 75 11:31:18 -261.627708 19.3527 BFGS: 76 11:31:18 -263.434456 17.3356 BFGS: 77 11:31:19 -264.919035 16.8423 BFGS: 78 11:31:19 -266.138753 16.4625 BFGS: 79 11:31:20 -267.164406 15.9135 BFGS: 80 11:31:20 -268.052004 15.6912 BFGS: 81 11:31:22 -268.844911 15.7554 BFGS: 82 11:31:22 -269.570841 15.8603 BFGS: 83 11:31:23 -270.254264 15.8522 BFGS: 84 11:31:24 -270.907562 15.9470 BFGS: 85 11:31:24 -271.545273 16.0304 BFGS: 86 11:31:25 -272.174891 16.0681 BFGS: 87 11:31:26 -272.800991 16.2880 BFGS: 88 11:31:27 -273.432525 16.3656 BFGS: 89 11:31:27 -274.068106 16.6472 BFGS: 90 11:31:28 -274.710241 16.8948 BFGS: 91 11:31:29 -275.340321 17.0511 BFGS: 92 11:31:30 -276.118378 17.2458 BFGS: 93 11:31:30 -277.078549 17.0773 BFGS: 94 11:31:31 -278.165843 16.8300 BFGS: 95 11:31:31 -279.504907 16.3875 BFGS: 96 11:31:32 -281.140513 15.7282 BFGS: 97 11:31:32 -283.048721 14.9086 BFGS: 98 11:31:33 -285.048535 14.2520 BFGS: 99 11:31:35 -286.938168 13.8647 BFGS: 100 11:31:35 -288.734169 13.6462 BFGS: 101 11:31:35 -290.748674 12.9647 BFGS: 102 11:31:36 -292.839329 12.1080 BFGS: 103 11:31:37 -294.755279 11.5986 BFGS: 104 11:31:37 -296.839473 11.0831 BFGS: 105 11:31:37 -298.931356 10.9616 BFGS: 106 11:31:38 -301.186849 11.0207 BFGS: 107 11:31:38 -303.656399 11.1924 BFGS: 108 11:31:39 -306.560592 11.4921 BFGS: 109 11:31:39 -310.137853 12.1164 BFGS: 110 11:31:40 -313.942688 13.1396 BFGS: 111 11:31:40 -317.479005 13.0115 BFGS: 112 11:31:41 -320.509630 14.0696 BFGS: 113 11:31:42 -323.078184 15.1798 BFGS: 114 11:31:42 -325.767854 18.4039 BFGS: 115 11:31:43 -328.064646 20.7283 BFGS: 116 11:31:43 -331.287230 23.3192 BFGS: 117 11:31:45 -335.154098 26.1947 BFGS: 118 11:31:45 -338.871489 28.2009 BFGS: 119 11:31:46 -342.259991 27.7922 BFGS: 120 11:31:47 -345.404309 25.5572 BFGS: 121 11:31:48 -348.305558 21.2493 BFGS: 122 11:31:48 -350.314875 20.7999 BFGS: 123 11:31:49 -352.596448 26.5558 BFGS: 124 11:31:49 -354.912933 25.6163 BFGS: 125 11:31:50 -357.582257 26.0168 BFGS: 126 11:31:51 -360.176399 19.2837 BFGS: 127 11:31:52 -362.712499 17.8471 BFGS: 128 11:31:52 -365.153637 17.2958 BFGS: 129 11:31:53 -367.594794 19.0861 BFGS: 130 11:31:53 -370.096253 20.2360 BFGS: 131 11:31:54 -372.583867 21.5725 BFGS: 132 11:31:55 -375.175062 22.2926 BFGS: 133 11:31:55 -377.793763 22.3804 BFGS: 134 11:31:56 -380.171530 22.2826 BFGS: 135 11:31:57 -382.332317 22.1841 BFGS: 136 11:31:58 -384.606464 23.8839 BFGS: 137 11:31:58 -386.671027 25.0193 BFGS: 138 11:31:59 -388.819442 25.8918 BFGS: 139 11:32:00 -390.813216 26.4465 BFGS: 140 11:32:01 -392.962536 26.2247 BFGS: 141 11:32:02 -394.945681 25.0613 BFGS: 142 11:32:03 -397.690882 22.9488 BFGS: 143 11:32:03 -400.002227 21.6875 BFGS: 144 11:32:03 -402.277171 21.3222 BFGS: 145 11:32:03 -404.211707 20.6855 BFGS: 146 11:32:04 -406.144379 19.6569 BFGS: 147 11:32:05 -408.169222 16.3693 BFGS: 148 11:32:05 -410.292147 12.4454 BFGS: 149 11:32:06 -412.409701 9.4140 BFGS: 150 11:32:06 -414.179090 9.6987 BFGS: 151 11:32:07 -415.636010 10.4183 BFGS: 152 11:32:07 -416.729416 10.8874 BFGS: 153 11:32:08 -417.526213 13.2039 BFGS: 154 11:32:08 -418.388227 14.6041 BFGS: 155 11:32:09 -419.286286 15.6980 BFGS: 156 11:32:10 -420.200846 16.5038 BFGS: 157 11:32:11 -421.096661 17.1160 BFGS: 158 11:32:11 -421.978070 19.0085 BFGS: 159 11:32:11 -422.850704 20.7751 BFGS: 160 11:32:12 -423.736967 21.4254 BFGS: 161 11:32:12 -424.801782 20.7657 BFGS: 162 11:32:13 -426.208790 19.9234 BFGS: 163 11:32:14 -427.854956 18.9186 BFGS: 164 11:32:15 -429.615018 17.8134 BFGS: 165 11:32:15 -431.453858 18.5949 BFGS: 166 11:32:16 -433.295914 19.8691 BFGS: 167 11:32:16 -435.537449 19.4807 BFGS: 168 11:32:17 -437.751920 19.0715 BFGS: 169 11:32:17 -440.433273 15.3190 BFGS: 170 11:32:18 -442.284917 15.4755 BFGS: 171 11:32:19 -444.456296 14.1914 BFGS: 172 11:32:19 -446.446371 13.5467 BFGS: 173 11:32:20 -449.342826 15.8008 BFGS: 174 11:32:20 -452.823650 16.6200 BFGS: 175 11:32:20 -455.760978 18.5445 BFGS: 176 11:32:21 -458.187198 20.3059 BFGS: 177 11:32:21 -460.608811 21.9190 BFGS: 178 11:32:22 -462.752698 23.5703 BFGS: 179 11:32:22 -464.690714 24.7800 BFGS: 180 11:32:23 -466.530011 26.0326 BFGS: 181 11:32:24 -468.363695 27.1316 BFGS: 182 11:32:24 -470.331426 28.8542 BFGS: 183 11:32:25 -472.528257 29.6772 BFGS: 184 11:32:25 -475.235156 33.3645 BFGS: 185 11:32:26 -477.816781 44.8482 BFGS: 186 11:32:26 -481.495816 44.9849 BFGS: 187 11:32:27 -484.683056 44.6236 BFGS: 188 11:32:27 -486.812735 41.7226 BFGS: 189 11:32:28 -488.385523 38.1123 BFGS: 190 11:32:28 -489.675894 36.6143 BFGS: 191 11:32:30 -490.878093 35.6465 BFGS: 192 11:32:30 -492.025955 35.1225 BFGS: 193 11:32:31 -493.146022 34.7374 BFGS: 194 11:32:31 -494.242699 34.4955 BFGS: 195 11:32:32 -495.323123 34.3107 BFGS: 196 11:32:33 -496.386519 34.1728 BFGS: 197 11:32:34 -497.434855 34.0552 BFGS: 198 11:32:34 -498.465214 33.9427 BFGS: 199 11:32:35 -499.478099 33.8294 BFGS: 200 11:32:36 -500.468780 33.7025 BFGS: 201 11:32:36 -501.437264 33.5582 BFGS: 202 11:32:37 -502.379743 33.3888 BFGS: 203 11:32:37 -503.297004 33.1999 BFGS: 204 11:32:38 -504.186270 32.9804 BFGS: 205 11:32:38 -505.050013 32.7440 BFGS: 206 11:32:39 -505.885872 32.4808 BFGS: 207 11:32:39 -506.699275 32.2031 BFGS: 208 11:32:39 -507.488368 31.9018 BFGS: 209 11:32:39 -508.259159 31.5902 BFGS: 210 11:32:40 -509.010460 31.2602 BFGS: 211 11:32:40 -509.748210 30.9231 BFGS: 212 11:32:41 -510.471156 30.5752 BFGS: 213 11:32:41 -511.184680 30.2283 BFGS: 214 11:32:42 -511.887405 29.8719 BFGS: 215 11:32:43 -512.583831 29.5141 BFGS: 216 11:32:43 -513.272666 29.1573 BFGS: 217 11:32:44 -513.957362 28.8028 BFGS: 218 11:32:45 -514.637257 28.4483 BFGS: 219 11:32:45 -515.314214 28.0975 BFGS: 220 11:32:46 -515.987841 27.7481 BFGS: 221 11:32:46 -516.659594 27.4018 BFGS: 222 11:32:47 -517.329355 27.0574 BFGS: 223 11:32:47 -517.997353 26.7167 BFGS: 224 11:32:48 -518.663810 26.3821 BFGS: 225 11:32:48 -519.329284 26.0477 BFGS: 226 11:32:49 -519.993710 25.7208 BFGS: 227 11:32:50 -520.656999 25.3888 BFGS: 228 11:32:50 -521.319375 25.0649 BFGS: 229 11:32:50 -521.979998 24.7444 BFGS: 230 11:32:51 -522.630688 24.4712 BFGS: 231 11:32:51 -523.275617 24.1903 BFGS: 232 11:32:52 -523.913838 23.9531 BFGS: 233 11:32:52 -524.549626 23.6589 BFGS: 234 11:32:53 -525.192941 23.2436 BFGS: 235 11:32:53 -525.819200 23.1054 BFGS: 236 11:32:54 -526.445546 23.3221 BFGS: 237 11:32:55 -527.067808 23.5488 BFGS: 238 11:32:55 -527.684340 23.7782 BFGS: 239 11:32:56 -528.296676 24.0094 BFGS: 240 11:32:57 -528.905125 24.2389 BFGS: 241 11:32:57 -529.507034 24.4678 BFGS: 242 11:32:58 -530.106308 24.6911 BFGS: 243 11:32:59 -530.702260 24.9084 BFGS: 244 11:32:59 -531.294999 25.1205 BFGS: 245 11:32:59 -531.883337 25.3256 BFGS: 246 11:33:00 -532.469383 25.5214 BFGS: 247 11:33:00 -533.052761 25.7083 BFGS: 248 11:33:01 -533.634040 25.8834 BFGS: 249 11:33:02 -534.213797 26.0499 BFGS: 250 11:33:02 -534.791576 26.2053 BFGS: 251 11:33:02 -535.367624 26.3523 BFGS: 252 11:33:03 -535.942700 26.4944 BFGS: 253 11:33:04 -536.516652 26.6185 BFGS: 254 11:33:04 -537.090391 26.7329 BFGS: 255 11:33:05 -537.660945 26.8438 BFGS: 256 11:33:06 -538.232922 26.9437 BFGS: 257 11:33:07 -538.804313 27.0379 BFGS: 258 11:33:07 -539.376042 27.1207 BFGS: 259 11:33:07 -539.947022 27.2008 BFGS: 260 11:33:08 -540.518491 27.2702 BFGS: 261 11:33:09 -541.089184 27.3392 BFGS: 262 11:33:09 -541.660342 27.4011 BFGS: 263 11:33:09 -542.230153 27.4623 BFGS: 264 11:33:10 -542.800949 27.5137 BFGS: 265 11:33:10 -543.370035 27.5691 BFGS: 266 11:33:11 -543.940000 27.6130 BFGS: 267 11:33:12 -544.508262 27.6648 BFGS: 268 11:33:12 -545.075931 27.7079 BFGS: 269 11:33:13 -545.643182 27.7553 BFGS: 270 11:33:13 -546.209556 27.8001 BFGS: 271 11:33:14 -546.775348 27.8418 BFGS: 272 11:33:14 -547.342275 27.8782 BFGS: 273 11:33:15 -547.907748 27.9214 BFGS: 274 11:33:16 -548.474581 27.9527 BFGS: 275 11:33:16 -549.039546 27.9847 BFGS: 276 11:33:17 -549.604006 28.0155 BFGS: 277 11:33:18 -550.168322 28.0400 BFGS: 278 11:33:19 -550.733701 28.0609 BFGS: 279 11:33:20 -551.298084 28.0774 BFGS: 280 11:33:21 -551.864229 28.0910 BFGS: 281 11:33:21 -552.428987 28.0974 BFGS: 282 11:33:22 -552.994948 28.1002 BFGS: 283 11:33:23 -553.560516 28.0974 BFGS: 284 11:33:24 -554.127506 28.0925 BFGS: 285 11:33:25 -554.694208 28.0808 BFGS: 286 11:33:26 -555.261995 28.0670 BFGS: 287 11:33:27 -555.829412 28.0445 BFGS: 288 11:33:27 -556.398104 28.0183 BFGS: 289 11:33:28 -556.966794 27.9909 BFGS: 290 11:33:29 -557.536788 27.9540 BFGS: 291 11:33:29 -558.106293 27.9084 BFGS: 292 11:33:30 -558.675167 27.8629 BFGS: 293 11:33:31 -559.245054 27.8077 BFGS: 294 11:33:31 -559.814956 27.7494 BFGS: 295 11:33:33 -560.384662 27.6849 BFGS: 296 11:33:34 -560.953111 27.6209 BFGS: 297 11:33:34 -561.522343 27.5480 BFGS: 298 11:33:35 -562.088798 27.4803 BFGS: 299 11:33:36 -562.656508 27.4028 BFGS: 300 11:33:37 -563.222712 27.3247 BFGS: 301 11:33:37 -563.788055 27.2409 BFGS: 302 11:33:38 -564.352848 27.1682 BFGS: 303 11:33:39 -564.917683 27.0929 BFGS: 304 11:33:40 -565.481577 27.0089 BFGS: 305 11:33:41 -566.044748 26.9297 BFGS: 306 11:33:41 -566.606700 26.8484 BFGS: 307 11:33:42 -567.166823 26.7669 BFGS: 308 11:33:43 -567.725787 26.8231 BFGS: 309 11:33:43 -568.283652 27.2970 BFGS: 310 11:33:45 -568.838561 27.7974 BFGS: 311 11:33:45 -569.392514 28.2779 BFGS: 312 11:33:46 -569.942563 28.7951 BFGS: 313 11:33:46 -570.492040 29.2776 BFGS: 314 11:33:47 -571.035848 29.8198 BFGS: 315 11:33:47 -571.580568 30.2907 BFGS: 316 11:33:48 -572.117163 30.8617 BFGS: 317 11:33:49 -572.657168 31.3089 BFGS: 318 11:33:51 -573.189437 31.8742 BFGS: 319 11:33:52 -573.722924 32.3349 BFGS: 320 11:33:52 -574.250758 32.8804 BFGS: 321 11:33:53 -574.778889 33.3415 BFGS: 322 11:33:53 -575.301203 33.8846 BFGS: 323 11:33:54 -575.825577 34.3313 BFGS: 324 11:33:54 -576.344761 34.8505 BFGS: 325 11:33:54 -576.867525 35.2598 BFGS: 326 11:33:55 -577.385554 35.7521 BFGS: 327 11:33:55 -577.907687 36.1325 BFGS: 328 11:33:56 -578.425768 36.5961 BFGS: 329 11:33:56 -578.947696 36.9596 BFGS: 330 11:33:57 -579.468401 37.3697 BFGS: 331 11:33:57 -579.993607 37.6964 BFGS: 332 11:33:58 -580.518413 38.0670 BFGS: 333 11:33:58 -581.050192 38.3274 BFGS: 334 11:33:59 -581.580614 38.6599 BFGS: 335 11:34:00 -582.121431 38.8440 BFGS: 336 11:34:01 -582.660625 39.1305 BFGS: 337 11:34:02 -583.214147 39.2191 BFGS: 338 11:34:02 -583.763545 39.4807 BFGS: 339 11:34:03 -584.333462 39.4351 BFGS: 340 11:34:04 -584.895223 39.6666 BFGS: 341 11:34:05 -585.487023 39.4412 BFGS: 342 11:34:05 -586.063904 39.6262 BFGS: 343 11:34:06 -586.678100 39.2430 BFGS: 344 11:34:07 -587.276553 39.3056 BFGS: 345 11:34:08 -587.912108 38.8166 BFGS: 346 11:34:09 -588.537735 38.6822 BFGS: 347 11:34:09 -589.192484 38.1161 BFGS: 348 11:34:10 -589.845865 37.7548 BFGS: 349 11:34:10 -590.520783 37.0744 BFGS: 350 11:34:11 -591.198806 36.4936 BFGS: 351 11:34:12 -591.892526 35.6559 BFGS: 352 11:34:13 -592.587974 34.9058 BFGS: 353 11:34:14 -593.292603 33.9434 BFGS: 354 11:34:14 -593.997445 33.0670 BFGS: 355 11:34:15 -594.705727 32.3891 BFGS: 356 11:34:16 -595.413179 32.8728 BFGS: 357 11:34:16 -596.121050 33.3276 BFGS: 358 11:34:16 -596.826223 33.8078 BFGS: 359 11:34:16 -597.530967 34.2259 BFGS: 360 11:34:18 -598.232389 34.6852 BFGS: 361 11:34:19 -598.932088 35.0572 BFGS: 362 11:34:20 -599.629942 35.5050 BFGS: 363 11:34:20 -600.324763 35.8266 BFGS: 364 11:34:21 -601.017819 36.2430 BFGS: 365 11:34:23 -601.707224 36.5355 BFGS: 366 11:34:23 -602.393696 36.8889 BFGS: 367 11:34:24 -603.077587 37.1679 BFGS: 368 11:34:24 -603.757713 37.4567 BFGS: 369 11:34:25 -604.435023 37.7068 BFGS: 370 11:34:25 -605.109952 37.9428 BFGS: 371 11:34:25 -605.781559 38.1514 BFGS: 372 11:34:26 -606.451023 38.3400 BFGS: 373 11:34:26 -607.119158 38.5112 BFGS: 374 11:34:27 -607.784156 38.6580 BFGS: 375 11:34:28 -608.446212 38.7877 BFGS: 376 11:34:29 -609.105306 38.9023 BFGS: 377 11:34:30 -609.760111 39.0030 BFGS: 378 11:34:31 -610.411041 39.0944 BFGS: 379 11:34:32 -611.056405 39.1757 BFGS: 380 11:34:33 -611.698086 39.2495 BFGS: 381 11:34:33 -612.333921 39.3170 BFGS: 382 11:34:34 -612.965410 39.3789 BFGS: 383 11:34:35 -613.590794 39.4367 BFGS: 384 11:34:35 -614.211200 39.4901 BFGS: 385 11:34:37 -614.824399 39.5411 BFGS: 386 11:34:37 -615.433777 39.5896 BFGS: 387 11:34:37 -616.035029 39.6408 BFGS: 388 11:34:37 -616.632053 39.6849 BFGS: 389 11:34:38 -617.220339 39.7272 BFGS: 390 11:34:38 -617.804953 39.7698 BFGS: 391 11:34:39 -618.379681 39.8089 BFGS: 392 11:34:40 -618.951645 39.8444 BFGS: 393 11:34:41 -619.513286 39.8844 BFGS: 394 11:34:41 -620.073701 39.9116 BFGS: 395 11:34:42 -620.622664 39.9454 BFGS: 396 11:34:43 -621.174291 39.9703 BFGS: 397 11:34:44 -621.713362 40.0008 BFGS: 398 11:34:45 -622.259551 40.0200 BFGS: 399 11:34:46 -622.793190 40.0468 BFGS: 400 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-1081.353549 23.8911 BFGS: 1402 11:46:51 -1081.956843 25.5598 BFGS: 1403 11:46:53 -1082.573865 27.1830 BFGS: 1404 11:46:53 -1083.202638 28.7858 BFGS: 1405 11:46:55 -1083.847588 30.3603 BFGS: 1406 11:46:55 -1084.506086 31.9251 BFGS: 1407 11:46:56 -1085.184007 33.4928 BFGS: 1408 11:46:58 -1085.889552 35.0634 BFGS: 1409 11:46:59 -1086.628087 36.6326 BFGS: 1410 11:47:00 -1087.404784 38.1979 BFGS: 1411 11:47:01 -1088.240633 39.7841 BFGS: 1412 11:47:02 -1089.148486 41.3284 BFGS: 1413 11:47:03 -1090.185832 42.8913 BFGS: 1414 11:47:04 -1091.324803 44.2961 BFGS: 1415 11:47:06 -1092.734689 45.5446 BFGS: 1416 11:47:08 -1094.252365 46.3299 BFGS: 1417 11:47:09 -1096.119930 46.1766 BFGS: 1418 11:47:10 -1097.938687 45.2199 BFGS: 1419 11:47:10 -1099.787385 42.9896 BFGS: 1420 11:47:12 -1101.465407 40.6181 BFGS: 1421 11:47:13 -1103.156103 37.5088 BFGS: 1422 11:47:14 -1104.796239 34.5042 BFGS: 1423 11:47:15 -1106.364536 31.2078 BFGS: 1424 11:47:16 -1107.950881 27.9350 BFGS: 1425 11:47:17 -1109.392781 24.7130 BFGS: 1426 11:47:18 -1110.832529 21.5130 BFGS: 1427 11:47:19 -1112.142865 18.4575 BFGS: 1428 11:47:21 -1113.401936 15.4874 BFGS: 1429 11:47:22 -1114.544191 12.6787 BFGS: 1430 11:47:23 -1115.607668 9.9985 BFGS: 1431 11:47:24 -1116.554774 8.9390 BFGS: 1432 11:47:25 -1117.409694 8.0945 BFGS: 1433 11:47:26 -1118.146168 7.2480 BFGS: 1434 11:47:26 -1118.779865 6.2836 BFGS: 1435 11:47:27 -1119.288932 5.3400 BFGS: 1436 11:47:27 -1119.684638 4.2698 BFGS: 1437 11:47:29 -1119.951183 3.4611 BFGS: 1438 11:47:30 -1120.104964 4.0052 BFGS: 1439 11:47:30 -1120.263365 3.8604 BFGS: 1440 11:47:32 -1120.585312 3.8883 BFGS: 1441 11:47:33 -1120.826368 3.1493 BFGS: 1442 11:47:33 -1121.002061 1.8551 BFGS: 1443 11:47:34 -1121.081981 1.4821 BFGS: 1444 11:47:35 -1121.129290 1.2820 BFGS: 1445 11:47:37 -1121.161167 0.8594 BFGS: 1446 11:47:38 -1121.169505 0.6396 BFGS: 1447 11:47:39 -1121.173315 0.4698 BFGS: 1448 11:47:41 -1121.175559 0.3381 BFGS: 1449 11:47:42 -1121.177390 0.2954 BFGS: 1450 11:47:43 -1121.178558 0.2115 BFGS: 1451 11:47:44 -1121.179267 0.1407 BFGS: 1452 11:47:45 -1121.179638 0.1035 BFGS: 1453 11:47:46 -1121.179845 0.0773 BFGS: 1454 11:47:48 -1121.179943 0.0716 BFGS: 1455 11:47:49 -1121.179989 0.0582 BFGS: 1456 11:47:49 -1121.180015 0.0298 BFGS: 1457 11:47:50 -1121.180028 0.0210 BFGS: 1458 11:47:51 -1121.180034 0.0175 BFGS: 1459 11:47:52 -1121.180037 0.0155 BFGS: 1460 11:47:53 -1121.180041 0.0097 BFGS: 1461 11:47:54 -1121.180044 0.0060 BFGS: 1462 11:47:55 -1121.180045 0.0043 BFGS: 1463 11:47:56 -1121.180045 0.0033 BFGS: 1464 11:47:58 -1121.180045 0.0017 BFGS: 1465 11:47:59 -1121.180045 0.0011 BFGS: 1466 11:47:59 -1121.180046 0.0008 BFGS: 1467 11:48:00 -1121.180046 0.0007 BFGS: 1468 11:48:01 -1121.180046 0.0004 BFGS: 1469 11:48:02 -1121.180046 0.0002 BFGS: 1470 11:48:02 -1121.180046 0.0001 BFGS: 1471 11:48:03 -1121.180046 0.0001 BFGS: 1472 11:48:04 -1121.180046 0.0000 BFGS: 1473 11:48:05 -1121.180046 0.0000 BFGS: 1474 11:48:06 -1121.180046 0.0000 BFGS: 1475 11:48:08 -1121.180046 0.0000 BFGS: 1476 11:48:08 -1121.180046 0.0000 BFGS: 1477 11:48:09 -1121.180046 0.0000 BFGS: 1478 11:48:10 -1121.180046 0.0000 BFGS: 1479 11:48:12 -1121.180046 0.0000 BFGS: 1480 11:48:13 -1121.180046 0.0000 BFGS: 1481 11:48:14 -1121.180046 0.0000 BFGS: 1482 11:48:15 -1121.180046 0.0000 BFGS: 1483 11:48:16 -1121.180046 0.0000 BFGS: 1484 11:48:16 -1121.180046 0.0000 BFGS: 1485 11:48:17 -1121.180046 0.0000 BFGS: 1486 11:48:18 -1121.180046 0.0000 Minimization converged after 1486 steps. Maximum force component: 1.2000609360136448e-08 eV/Angstrom Maximum stress component: 1.1034364826975984e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.19547728 0.71077805 0.05452272] [0.80452272 0.21077805 0.44547728] [0.80452272 0.28922195 0.94547728] [0.19547728 0.78922195 0.55452272] [0.41718023 0.98778781 0.33281977] [0.58281977 0.48778781 0.16718023] [0.58281977 0.01221219 0.66718023] [0.41718023 0.51221219 0.83281977] [0.60118744 0.94441399 0.80570489] [0.39881256 0.44441399 0.69429511] [0.39881256 0.05558601 0.19429511] [0.60118744 0.55558601 0.30570489] [0.26561181 0.92049209 0.98438819] [0.73438819 0.42049209 0.51561181] [0.73438819 0.07950791 0.01561181] [0.26561181 0.57950791 0.48438819] [0.71259721 0.05558601 0.19429511] [0.28740279 0.55558601 0.30570489] [0.28740279 0.94441399 0.80570489] [0.71259721 0.44441399 0.69429511] [0.38672437 0.08444564 0.36327563] [0.61327563 0.58444564 0.13672437] [0.61327563 0.91555436 0.63672437] [0.38672437 0.41555436 0.86327563] [0.7107059 0.9252342 0.0392941 ] [0.2892941 0.4252342 0.4607059 ] [0.2892941 0.0747658 0.9607059 ] [0.7107059 0.5747658 0.5392941 ] [0.92269491 0.96324968 0.32730509] [0.07730509 0.46324968 0.17269491] [0.07730509 0.03675032 0.67269491] [0.92269491 0.53675032 0.82730509]] cellpar = Cell([[0.023396585122661986, -1.0402288793520531e-14, 1.9282606856514213], [-2.1956840000099705e-14, 6.075781033603721, -4.3919982727849425e-14], [-2.907864628505242, -5.84207409797123e-15, 1.9638271954235302]]) forces = [[-3.26192052e-09 1.47347965e-09 -2.55833926e-10] [ 3.26192052e-09 1.47347965e-09 2.55833926e-10] [ 3.26192052e-09 -1.47347965e-09 2.55833926e-10] [-3.26192052e-09 -1.47347965e-09 -2.55833926e-10] [-2.12661474e-09 8.93302253e-09 -3.38843904e-09] [ 2.12661474e-09 8.93302253e-09 3.38843904e-09] [ 2.12661474e-09 -8.93302253e-09 3.38843904e-09] [-2.12661474e-09 -8.93302253e-09 -3.38843904e-09] [ 1.20448558e-09 2.56977672e-09 -4.58913843e-09] [-1.20448558e-09 2.56977672e-09 4.58913843e-09] [-1.20448558e-09 -2.56977672e-09 4.58913843e-09] [ 1.20448558e-09 -2.56977672e-09 -4.58913843e-09] [ 2.94630310e-09 6.73889858e-09 4.36596228e-09] [-2.94630310e-09 6.73889858e-09 -4.36596228e-09] [-2.94630310e-09 -6.73889858e-09 -4.36596228e-09] [ 2.94630310e-09 -6.73889858e-09 4.36596228e-09] [-2.70953095e-09 -6.84152829e-09 -2.41692888e-09] [ 2.70953095e-09 -6.84152829e-09 2.41692888e-09] [ 2.70953095e-09 6.84152829e-09 2.41692888e-09] [-2.70953095e-09 6.84152829e-09 -2.41692888e-09] [ 6.40576639e-09 -7.24038559e-09 -1.46597193e-09] [-6.40576639e-09 -7.24038559e-09 1.46597193e-09] [-6.40576639e-09 7.24038559e-09 1.46597193e-09] [ 6.40576639e-09 7.24038559e-09 -1.46597193e-09] [-9.23286163e-09 1.10589068e-08 6.32178678e-09] [ 9.23286163e-09 1.10589068e-08 -6.32178678e-09] [ 9.23286163e-09 -1.10589068e-08 -6.32178678e-09] [-9.23286163e-09 -1.10589068e-08 6.32178678e-09] [ 8.20961713e-09 1.20006094e-08 1.75077368e-09] [-8.20961713e-09 1.20006094e-08 -1.75077368e-09] [-8.20961713e-09 -1.20006094e-08 -1.75077368e-09] [ 8.20961713e-09 -1.20006094e-08 1.75077368e-09]] stress = [ 5.80739027e-10 1.10343648e-09 6.41073260e-10 1.02001428e-23 -9.56369618e-11 3.11390550e-24] energy per atom = -35.036876423311654 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB5C2_mP32_14_e_5e_2e, while relaxed is AB5C2_oP32_62_c_3cd_2c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.