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 18:44:42 -113.200374 10.266184 BFGS: 1 18:44:43 -116.829558 16.346753 BFGS: 2 18:44:44 -120.119787 12.471621 BFGS: 3 18:44:45 -121.478553 11.350796 BFGS: 4 18:44:46 -122.721306 18.603656 BFGS: 5 18:44:47 -125.729214 18.127337 BFGS: 6 18:44:48 -128.217916 10.906676 BFGS: 7 18:44:49 -133.106156 15.123302 BFGS: 8 18:44:50 -134.663977 15.885792 BFGS: 9 18:44:51 -131.765670 55.254637 BFGS: 10 18:44:53 -136.513995 12.231256 BFGS: 11 18:44:54 -137.382368 9.008346 BFGS: 12 18:44:55 -134.814467 27.453552 BFGS: 13 18:44:56 -140.223827 6.187577 BFGS: 14 18:44:58 -142.121963 5.852477 BFGS: 15 18:44:59 -143.981419 7.893729 BFGS: 16 18:45:00 -145.777583 15.451426 BFGS: 17 18:45:03 -147.478579 25.707611 BFGS: 18 18:45:04 -149.056164 36.153320 BFGS: 19 18:45:05 -150.493753 42.217747 BFGS: 20 18:45:06 -151.786944 38.425936 BFGS: 21 18:45:08 -153.304039 23.923133 BFGS: 22 18:45:09 -155.705566 15.927953 BFGS: 23 18:45:11 -158.215733 12.706777 BFGS: 24 18:45:12 -160.610762 13.182645 BFGS: 25 18:45:13 -165.297524 17.735125 BFGS: 26 18:45:15 -171.375058 23.283465 BFGS: 27 18:45:16 -174.101918 21.902181 BFGS: 28 18:45:18 -175.490742 13.134088 BFGS: 29 18:45:19 -176.530090 12.520112 BFGS: 30 18:45:21 -177.850204 7.098983 BFGS: 31 18:45:22 -179.006674 4.780772 BFGS: 32 18:45:23 -180.097320 4.633147 BFGS: 33 18:45:25 -181.151753 6.478164 BFGS: 34 18:45:27 -182.175616 9.944707 BFGS: 35 18:45:28 -183.180590 13.201183 BFGS: 36 18:45:28 -184.179891 16.164212 BFGS: 37 18:45:30 -185.182269 18.789206 BFGS: 38 18:45:31 -186.189825 21.076534 BFGS: 39 18:45:32 -187.196650 23.012372 BFGS: 40 18:45:34 -188.196857 24.619500 BFGS: 41 18:45:35 -189.182574 25.924004 BFGS: 42 18:45:36 -190.150141 26.946230 BFGS: 43 18:45:38 -191.091521 27.704610 BFGS: 44 18:45:39 -192.011542 28.171009 BFGS: 45 18:45:40 -192.895023 28.426601 BFGS: 46 18:45:42 -193.781107 28.155994 BFGS: 47 18:45:43 -194.604059 27.993607 BFGS: 48 18:45:44 -195.460356 27.034612 BFGS: 49 18:45:45 -196.309098 26.178911 BFGS: 50 18:45:46 -197.197834 24.766593 BFGS: 51 18:45:47 -198.117187 23.091764 BFGS: 52 18:45:48 -198.888893 20.279351 BFGS: 53 18:45:49 -200.440511 21.311793 BFGS: 54 18:45:50 -203.102826 19.728280 BFGS: 55 18:45:51 -205.976144 20.375195 BFGS: 56 18:45:52 -210.920992 22.118820 BFGS: 57 18:45:53 -216.830470 33.486387 BFGS: 58 18:45:54 -215.713840 56.337027 BFGS: 59 18:45:56 -219.882451 20.565995 BFGS: 60 18:45:57 -220.865190 18.963731 BFGS: 61 18:45:58 -221.853620 19.051776 BFGS: 62 18:45:59 -222.839164 19.055869 BFGS: 63 18:46:01 -223.833239 19.052831 BFGS: 64 18:46:02 -224.783736 19.102410 BFGS: 65 18:46:03 -227.182935 18.837441 BFGS: 66 18:46:04 -229.679725 20.870655 BFGS: 67 18:46:06 -232.290153 25.296735 BFGS: 68 18:46:07 -235.463097 25.580040 BFGS: 69 18:46:08 -239.244813 27.039887 BFGS: 70 18:46:09 -243.498886 26.324879 BFGS: 71 18:46:10 -248.212647 27.051591 BFGS: 72 18:46:11 -252.548909 30.511267 BFGS: 73 18:46:13 -257.023851 24.420339 BFGS: 74 18:46:14 -259.648982 21.159360 BFGS: 75 18:46:15 -261.814098 18.481953 BFGS: 76 18:46:16 -263.617927 17.016545 BFGS: 77 18:46:17 -265.093696 16.805498 BFGS: 78 18:46:18 -266.295118 16.365139 BFGS: 79 18:46:19 -267.303825 15.811385 BFGS: 80 18:46:20 -268.168772 15.832979 BFGS: 81 18:46:22 -268.942577 15.835814 BFGS: 82 18:46:23 -269.649526 15.888776 BFGS: 83 18:46:24 -270.312831 16.042549 BFGS: 84 18:46:25 -270.952339 15.938789 BFGS: 85 18:46:26 -271.575517 16.159788 BFGS: 86 18:46:28 -272.196148 16.121595 BFGS: 87 18:46:29 -272.815563 16.324888 BFGS: 88 18:46:30 -273.440540 16.450587 BFGS: 89 18:46:31 -274.071457 16.685186 BFGS: 90 18:46:33 -274.705675 16.961242 BFGS: 91 18:46:34 -275.350570 17.318723 BFGS: 92 18:46:35 -276.012188 17.694160 BFGS: 93 18:46:36 -276.698761 18.084170 BFGS: 94 18:46:37 -277.420887 18.444705 BFGS: 95 18:46:38 -278.190294 18.761103 BFGS: 96 18:46:40 -279.016926 18.978687 BFGS: 97 18:46:41 -279.900979 19.118295 BFGS: 98 18:46:42 -280.838698 19.177027 BFGS: 99 18:46:43 -281.820915 19.184277 BFGS: 100 18:46:44 -282.844827 19.156285 BFGS: 101 18:46:45 -283.911266 19.120700 BFGS: 102 18:46:47 -285.038206 19.067986 BFGS: 103 18:46:48 -286.247401 18.990251 BFGS: 104 18:46:49 -287.585700 18.855136 BFGS: 105 18:46:50 -289.086636 18.607937 BFGS: 106 18:46:51 -290.826633 18.188038 BFGS: 107 18:46:52 -292.834627 17.504319 BFGS: 108 18:46:53 -294.502507 17.838526 BFGS: 109 18:46:54 -297.325044 16.013825 BFGS: 110 18:46:55 -300.798474 13.934598 BFGS: 111 18:46:56 -304.924372 14.209266 BFGS: 112 18:46:57 -308.227761 15.704899 BFGS: 113 18:46:58 -312.238903 16.657292 BFGS: 114 18:46:59 -317.020258 13.296167 BFGS: 115 18:47:00 -320.435342 11.585124 BFGS: 116 18:47:01 -322.821994 10.930062 BFGS: 117 18:47:03 -325.175967 12.101478 BFGS: 118 18:47:04 -327.642651 12.738937 BFGS: 119 18:47:05 -329.966193 13.345897 BFGS: 120 18:47:06 -331.925143 14.539812 BFGS: 121 18:47:07 -334.378222 15.047371 BFGS: 122 18:47:08 -336.823746 15.824038 BFGS: 123 18:47:09 -339.250510 16.646883 BFGS: 124 18:47:10 -341.650878 17.277522 BFGS: 125 18:47:12 -344.030422 17.520087 BFGS: 126 18:47:13 -346.403200 16.820547 BFGS: 127 18:47:14 -348.971126 17.617432 BFGS: 128 18:47:15 -351.494265 17.966424 BFGS: 129 18:47:17 -353.987921 18.537125 BFGS: 130 18:47:18 -356.488013 19.704532 BFGS: 131 18:47:19 -358.961669 20.753981 BFGS: 132 18:47:20 -361.352573 21.679381 BFGS: 133 18:47:22 -363.560721 22.474909 BFGS: 134 18:47:23 -365.525510 23.144668 BFGS: 135 18:47:24 -367.235993 23.695916 BFGS: 136 18:47:25 -368.741050 24.139919 BFGS: 137 18:47:25 -370.088873 24.481515 BFGS: 138 18:47:26 -371.338355 24.722347 BFGS: 139 18:47:27 -372.509215 24.861683 BFGS: 140 18:47:28 -373.657064 24.889804 BFGS: 141 18:47:29 -374.734940 24.848493 BFGS: 142 18:47:30 -375.859630 24.692939 BFGS: 143 18:47:31 -376.901638 24.521579 BFGS: 144 18:47:31 -378.001391 24.265270 BFGS: 145 18:47:32 -379.102899 24.004213 BFGS: 146 18:47:33 -380.249415 23.696939 BFGS: 147 18:47:34 -381.424678 23.498825 BFGS: 148 18:47:35 -382.633172 23.340100 BFGS: 149 18:47:36 -383.849979 23.324798 BFGS: 150 18:47:37 -385.060553 23.506692 BFGS: 151 18:47:38 -386.227334 23.643349 BFGS: 152 18:47:39 -387.352399 23.707088 BFGS: 153 18:47:39 -388.420253 23.521270 BFGS: 154 18:47:40 -389.469810 23.178479 BFGS: 155 18:47:41 -390.481558 22.599987 BFGS: 156 18:47:42 -391.522750 22.030402 BFGS: 157 18:47:43 -392.553246 21.385444 BFGS: 158 18:47:44 -393.658098 20.815764 BFGS: 159 18:47:45 -394.793233 20.243997 BFGS: 160 18:47:46 -396.031114 19.729500 BFGS: 161 18:47:47 -397.367048 19.579174 BFGS: 162 18:47:47 -398.921852 19.458482 BFGS: 163 18:47:48 -400.671169 19.460830 BFGS: 164 18:47:49 -401.928160 22.496404 BFGS: 165 18:47:50 -403.515306 25.441630 BFGS: 166 18:47:51 -404.980617 28.164911 BFGS: 167 18:47:52 -406.390196 30.703198 BFGS: 168 18:47:52 -407.745290 33.087604 BFGS: 169 18:47:53 -409.055124 35.317000 BFGS: 170 18:47:54 -410.321472 37.422666 BFGS: 171 18:47:55 -411.553477 39.392320 BFGS: 172 18:47:56 -412.753939 41.256916 BFGS: 173 18:47:57 -413.928143 42.997147 BFGS: 174 18:47:58 -415.079986 44.625321 BFGS: 175 18:47:59 -416.211321 46.111044 BFGS: 176 18:48:00 -417.324999 47.462726 BFGS: 177 18:48:00 -418.419183 48.641918 BFGS: 178 18:48:01 -419.494510 49.629425 BFGS: 179 18:48:02 -420.548590 50.373017 BFGS: 180 18:48:03 -421.575450 50.851227 BFGS: 181 18:48:04 -422.576987 51.015375 BFGS: 182 18:48:05 -423.544245 50.867686 BFGS: 183 18:48:06 -424.493091 50.387103 BFGS: 184 18:48:06 -425.412997 49.611170 BFGS: 185 18:48:07 -426.350301 48.525793 BFGS: 186 18:48:08 -427.266292 47.147540 BFGS: 187 18:48:09 -428.183255 45.802711 BFGS: 188 18:48:10 -429.035004 43.979102 BFGS: 189 18:48:11 -429.915412 42.889975 BFGS: 190 18:48:11 -430.815877 40.899628 BFGS: 191 18:48:12 -431.677878 39.543015 BFGS: 192 18:48:13 -432.637576 37.833044 BFGS: 193 18:48:14 -433.545619 36.337702 BFGS: 194 18:48:15 -434.508567 34.808690 BFGS: 195 18:48:16 -435.467815 33.302628 BFGS: 196 18:48:16 -436.471426 31.833710 BFGS: 197 18:48:17 -437.535854 30.360670 BFGS: 198 18:48:18 -438.707542 28.915821 BFGS: 199 18:48:19 -440.013363 27.456189 BFGS: 200 18:48:20 -441.522047 26.050650 BFGS: 201 18:48:20 -443.253085 25.000985 BFGS: 202 18:48:21 -445.363275 25.476877 BFGS: 203 18:48:22 -447.784999 25.926121 BFGS: 204 18:48:22 -449.850230 26.256717 BFGS: 205 18:48:23 -453.227949 26.697801 BFGS: 206 18:48:24 -456.810937 27.005812 BFGS: 207 18:48:25 -460.555785 27.157003 BFGS: 208 18:48:25 -464.509384 27.181161 BFGS: 209 18:48:26 -468.459382 27.049455 BFGS: 210 18:48:27 -472.224820 26.773795 BFGS: 211 18:48:28 -475.787734 26.376342 BFGS: 212 18:48:29 -479.133287 25.882421 BFGS: 213 18:48:30 -482.224158 25.275295 BFGS: 214 18:48:30 -485.124397 24.589833 BFGS: 215 18:48:31 -487.764897 23.751006 BFGS: 216 18:48:32 -490.324002 22.936165 BFGS: 217 18:48:33 -492.565985 21.812286 BFGS: 218 18:48:34 -494.859346 20.893660 BFGS: 219 18:48:35 -496.899406 19.688015 BFGS: 220 18:48:35 -498.893820 18.590041 BFGS: 221 18:48:36 -500.777925 17.430136 BFGS: 222 18:48:37 -502.603485 17.401988 BFGS: 223 18:48:38 -504.369525 17.853455 BFGS: 224 18:48:39 -506.091441 18.229977 BFGS: 225 18:48:40 -507.770498 18.543454 BFGS: 226 18:48:40 -509.406838 18.814653 BFGS: 227 18:48:41 -510.995159 19.051714 BFGS: 228 18:48:42 -512.528926 19.269925 BFGS: 229 18:48:43 -513.997052 19.476603 BFGS: 230 18:48:44 -515.393041 19.683840 BFGS: 231 18:48:44 -516.713249 19.874658 BFGS: 232 18:48:45 -517.959223 20.064308 BFGS: 233 18:48:46 -519.139071 20.231294 BFGS: 234 18:48:47 -520.263864 20.371423 BFGS: 235 18:48:48 -521.346113 20.472535 BFGS: 236 18:48:49 -522.397647 20.528106 BFGS: 237 18:48:49 -523.427979 20.545580 BFGS: 238 18:48:50 -524.444676 20.512045 BFGS: 239 18:48:51 -525.456344 20.440171 BFGS: 240 18:48:52 -526.459110 20.344178 BFGS: 241 18:48:53 -527.469995 20.191023 BFGS: 242 18:48:55 -528.454856 20.089011 BFGS: 243 18:48:57 -529.466157 19.851913 BFGS: 244 18:48:59 -530.436188 19.751995 BFGS: 245 18:49:01 -531.425037 19.529002 BFGS: 246 18:49:03 -532.390374 19.382238 BFGS: 247 18:49:05 -533.359082 19.174058 BFGS: 248 18:49:06 -534.309063 19.020633 BFGS: 249 18:49:08 -535.255154 18.841054 BFGS: 250 18:49:09 -536.185023 19.180550 BFGS: 251 18:49:10 -537.107912 19.931732 BFGS: 252 18:49:12 -538.019796 20.707666 BFGS: 253 18:49:13 -538.923733 21.431247 BFGS: 254 18:49:14 -539.819704 22.150120 BFGS: 255 18:49:15 -540.710018 22.847337 BFGS: 256 18:49:16 -541.594969 23.525320 BFGS: 257 18:49:18 -542.477465 24.200083 BFGS: 258 18:49:19 -543.358049 24.845720 BFGS: 259 18:49:20 -544.238987 25.501459 BFGS: 260 18:49:21 -545.120022 26.117453 BFGS: 261 18:49:23 -546.004446 26.750864 BFGS: 262 18:49:24 -546.891063 27.344821 BFGS: 263 18:49:26 -547.781890 27.946783 BFGS: 264 18:49:27 -548.676218 28.515789 BFGS: 265 18:49:28 -549.574906 29.075565 BFGS: 266 18:49:30 -550.477127 29.604588 BFGS: 267 18:49:31 -551.382273 30.106128 BFGS: 268 18:49:33 -552.290340 30.575409 BFGS: 269 18:49:34 -553.200443 31.014978 BFGS: 270 18:49:36 -554.114136 31.430500 BFGS: 271 18:49:37 -555.030841 31.813765 BFGS: 272 18:49:39 -555.950320 32.171579 BFGS: 273 18:49:40 -556.873842 32.495901 BFGS: 274 18:49:41 -557.801420 32.798442 BFGS: 275 18:49:42 -558.731858 33.066042 BFGS: 276 18:49:43 -559.667335 33.308716 BFGS: 277 18:49:43 -560.606635 33.516659 BFGS: 278 18:49:44 -561.551248 33.696413 BFGS: 279 18:49:45 -562.499322 33.832276 BFGS: 280 18:49:46 -563.453666 33.948085 BFGS: 281 18:49:47 -564.412423 34.014288 BFGS: 282 18:49:48 -565.378062 34.058348 BFGS: 283 18:49:48 -566.349208 34.050283 BFGS: 284 18:49:49 -567.327843 34.016192 BFGS: 285 18:49:50 -568.313253 33.929104 BFGS: 286 18:49:51 -569.307114 33.815646 BFGS: 287 18:49:51 -570.309487 33.642321 BFGS: 288 18:49:52 -571.320793 33.455642 BFGS: 289 18:49:53 -572.340728 33.202748 BFGS: 290 18:49:54 -573.372916 33.492614 BFGS: 291 18:49:54 -574.415679 34.990019 BFGS: 292 18:49:55 -575.469890 36.401610 BFGS: 293 18:49:56 -576.534124 37.923099 BFGS: 294 18:49:57 -577.608753 39.351283 BFGS: 295 18:49:57 -578.689286 40.832594 BFGS: 296 18:49:58 -579.747683 42.379457 BFGS: 297 18:49:59 -580.612134 44.291901 BFGS: 298 18:50:00 -582.703150 46.342516 BFGS: 299 18:50:01 -584.860154 48.776417 BFGS: 300 18:50:02 -587.467263 51.160566 BFGS: 301 18:50:03 -590.520220 52.766962 BFGS: 302 18:50:03 -594.034753 54.454014 BFGS: 303 18:50:04 -598.109948 54.356743 BFGS: 304 18:50:05 -602.330978 56.468289 BFGS: 305 18:50:06 -606.507063 57.807638 BFGS: 306 18:50:07 -610.385828 62.291525 BFGS: 307 18:50:08 -619.302587 51.727565 BFGS: 308 18:50:09 -624.413544 52.647401 BFGS: 309 18:50:10 -626.862656 54.864401 BFGS: 310 18:50:11 -629.274842 56.094426 BFGS: 311 18:50:11 -631.571277 57.049533 BFGS: 312 18:50:12 -633.799186 57.837988 BFGS: 313 18:50:13 -635.948348 58.531637 BFGS: 314 18:50:14 -638.049144 59.130745 BFGS: 315 18:50:15 -640.090321 59.653171 BFGS: 316 18:50:15 -642.092963 60.113711 BFGS: 317 18:50:16 -644.044604 60.500979 BFGS: 318 18:50:17 -645.966857 60.824908 BFGS: 319 18:50:18 -647.838049 61.082793 BFGS: 320 18:50:18 -649.693969 61.246736 BFGS: 321 18:50:19 -651.482847 61.412244 BFGS: 322 18:50:20 -653.285560 61.332652 BFGS: 323 18:50:21 -654.985587 61.493945 BFGS: 324 18:50:22 -656.739586 61.080529 BFGS: 325 18:50:22 -658.366139 61.238539 BFGS: 326 18:50:23 -660.038164 60.591111 BFGS: 327 18:50:23 -661.614938 60.596288 BFGS: 328 18:50:24 -663.195640 59.802388 BFGS: 329 18:50:24 -664.716567 59.651385 BFGS: 330 18:50:25 -666.212811 58.684253 BFGS: 331 18:50:26 -667.666225 58.354207 BFGS: 332 18:50:27 -669.081741 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13.409895 BFGS: 672 18:55:11 -1021.507427 13.299473 BFGS: 673 18:55:12 -1021.830052 13.111286 BFGS: 674 18:55:14 -1022.172412 12.853815 BFGS: 675 18:55:15 -1022.510163 12.511167 BFGS: 676 18:55:16 -1022.868918 12.044830 BFGS: 677 18:55:17 -1023.207563 11.507620 BFGS: 678 18:55:19 -1023.550016 11.846430 BFGS: 679 18:55:20 -1023.882478 12.314003 BFGS: 680 18:55:21 -1024.223627 12.927772 BFGS: 681 18:55:23 -1024.615707 13.408842 BFGS: 682 18:55:24 -1025.102689 13.967292 BFGS: 683 18:55:25 -1025.827595 14.365535 BFGS: 684 18:55:27 -1026.441548 14.114236 BFGS: 685 18:55:28 -1027.020763 13.208617 BFGS: 686 18:55:29 -1027.519411 11.748598 BFGS: 687 18:55:31 -1027.813411 11.165592 BFGS: 688 18:55:32 -1028.117388 10.649879 BFGS: 689 18:55:33 -1028.397968 10.243079 BFGS: 690 18:55:34 -1028.658461 9.883470 BFGS: 691 18:55:37 -1028.896283 9.546583 BFGS: 692 18:55:38 -1029.110377 9.225712 BFGS: 693 18:55:39 -1029.298089 8.904874 BFGS: 694 18:55:41 -1029.458556 8.583288 BFGS: 695 18:55:42 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6.059799 BFGS: 720 18:56:11 -1032.069906 6.116841 BFGS: 721 18:56:12 -1032.178234 6.135200 BFGS: 722 18:56:14 -1032.280719 6.149041 BFGS: 723 18:56:15 -1032.378514 6.104668 BFGS: 724 18:56:17 -1032.468297 6.053559 BFGS: 725 18:56:18 -1032.551348 5.925589 BFGS: 726 18:56:19 -1032.624737 5.802984 BFGS: 727 18:56:21 -1032.691323 5.549437 BFGS: 728 18:56:22 -1032.748648 5.321419 BFGS: 729 18:56:23 -1032.801243 4.890977 BFGS: 730 18:56:24 -1032.847992 4.548409 BFGS: 731 18:56:25 -1032.899254 4.197233 BFGS: 732 18:56:26 -1032.952288 4.109712 BFGS: 733 18:56:27 -1033.019283 3.662396 BFGS: 734 18:56:27 -1033.077359 3.312800 BFGS: 735 18:56:28 -1033.115825 3.354327 BFGS: 736 18:56:29 -1033.135266 3.215160 BFGS: 737 18:56:30 -1033.160882 3.382412 BFGS: 738 18:56:31 -1033.198626 3.493037 BFGS: 739 18:56:31 -1033.235256 3.454587 BFGS: 740 18:56:32 -1033.271950 3.458107 BFGS: 741 18:56:33 -1033.309959 3.514603 BFGS: 742 18:56:34 -1033.352395 3.505840 BFGS: 743 18:56:34 -1033.387959 3.498638 BFGS: 744 18:56:35 -1033.412495 3.444834 BFGS: 745 18:56:36 -1033.433717 3.549296 BFGS: 746 18:56:37 -1033.446895 3.722555 BFGS: 747 18:56:38 -1033.461801 4.008552 BFGS: 748 18:56:39 -1033.484614 4.442059 BFGS: 749 18:56:40 -1033.521660 5.031001 BFGS: 750 18:56:41 -1033.573994 5.596705 BFGS: 751 18:56:41 -1033.637737 6.011315 BFGS: 752 18:56:42 -1033.721305 6.353905 BFGS: 753 18:56:43 -1033.828276 6.653202 BFGS: 754 18:56:44 -1033.961477 6.931985 BFGS: 755 18:56:45 -1034.112721 7.176241 BFGS: 756 18:56:46 -1034.198897 6.924833 BFGS: 757 18:56:46 -1034.247583 6.406190 BFGS: 758 18:56:47 -1034.272510 5.999251 BFGS: 759 18:56:48 -1034.280837 5.929306 BFGS: 760 18:56:49 -1034.284248 5.969187 BFGS: 761 18:56:50 -1034.285758 6.035430 BFGS: 762 18:56:50 -1034.286924 6.074583 BFGS: 763 18:56:51 -1034.288411 6.109908 BFGS: 764 18:56:52 -1034.291101 6.125089 BFGS: 765 18:56:53 -1034.296124 6.141709 BFGS: 766 18:56:54 -1034.305306 6.132380 BFGS: 767 18:56:55 -1034.319239 6.109002 BFGS: 768 18:56:55 -1034.333989 6.034289 BFGS: 769 18:56:56 -1034.347589 5.915125 BFGS: 770 18:56:57 -1034.358621 5.735975 BFGS: 771 18:56:58 -1034.364227 5.630651 BFGS: 772 18:56:58 -1034.368483 5.621315 BFGS: 773 18:56:59 -1034.372446 5.675550 BFGS: 774 18:57:00 -1034.377318 5.760908 BFGS: 775 18:57:01 -1034.385925 5.854665 BFGS: 776 18:57:02 -1034.395978 5.898603 BFGS: 777 18:57:02 -1034.407617 5.904668 BFGS: 778 18:57:03 -1034.420570 5.886332 BFGS: 779 18:57:04 -1034.434534 5.850386 BFGS: 780 18:57:05 -1034.449294 5.801574 BFGS: 781 18:57:05 -1034.464690 5.742633 BFGS: 782 18:57:06 -1034.480609 5.675616 BFGS: 783 18:57:07 -1034.496964 5.601884 BFGS: 784 18:57:08 -1034.513687 5.522491 BFGS: 785 18:57:09 -1034.530718 5.438206 BFGS: 786 18:57:10 -1034.548007 5.349645 BFGS: 787 18:57:10 -1034.565506 5.257290 BFGS: 788 18:57:11 -1034.583174 5.161538 BFGS: 789 18:57:12 -1034.600969 5.062718 BFGS: 790 18:57:13 -1034.618852 4.961110 BFGS: 791 18:57:13 -1034.636787 4.856953 BFGS: 792 18:57:14 -1034.654737 4.750460 BFGS: 793 18:57:15 -1034.672669 4.641817 BFGS: 794 18:57:16 -1034.690548 4.531194 BFGS: 795 18:57:17 -1034.708334 4.418812 BFGS: 796 18:57:17 -1034.726009 4.306516 BFGS: 797 18:57:18 -1034.743388 4.190897 BFGS: 798 18:57:19 -1034.760682 4.074855 BFGS: 799 18:57:20 -1034.777566 3.957460 BFGS: 800 18:57:21 -1034.794461 3.839701 BFGS: 801 18:57:21 -1034.810615 3.720197 BFGS: 802 18:57:22 -1034.827239 3.601684 BFGS: 803 18:57:23 -1034.842225 3.479516 BFGS: 804 18:57:24 -1034.858819 3.361395 BFGS: 805 18:57:25 -1034.872794 3.237048 BFGS: 806 18:57:25 -1034.888153 3.116926 BFGS: 807 18:57:26 -1034.901922 2.993660 BFGS: 808 18:57:27 -1034.915950 2.872159 BFGS: 809 18:57:28 -1034.929108 2.749664 BFGS: 810 18:57:29 -1034.942094 2.627994 BFGS: 811 18:57:30 -1034.954369 2.509397 BFGS: 812 18:57:31 -1034.966382 2.387157 BFGS: 813 18:57:32 -1034.977755 2.266694 BFGS: 814 18:57:33 -1034.988795 2.152797 BFGS: 815 18:57:34 -1034.999125 2.032822 BFGS: 816 18:57:35 -1035.009085 1.914718 BFGS: 817 18:57:36 -1035.018345 1.796660 BFGS: 818 18:57:37 -1035.027241 1.680419 BFGS: 819 18:57:38 -1035.035380 1.564298 BFGS: 820 18:57:38 -1035.043230 1.451039 BFGS: 821 18:57:39 -1035.050191 1.337008 BFGS: 822 18:57:40 -1035.057044 1.228110 BFGS: 823 18:57:41 -1035.062780 1.116080 BFGS: 824 18:57:42 -1035.068630 1.012692 BFGS: 825 18:57:42 -1035.073288 0.904365 BFGS: 826 18:57:43 -1035.077929 0.805377 BFGS: 827 18:57:44 -1035.081701 0.704775 BFGS: 828 18:57:45 -1035.085180 0.613368 BFGS: 829 18:57:46 -1035.088077 0.524700 BFGS: 830 18:57:47 -1035.090589 0.442357 BFGS: 831 18:57:47 -1035.092618 0.366527 BFGS: 832 18:57:48 -1035.094295 0.304066 BFGS: 833 18:57:49 -1035.095576 0.295249 BFGS: 834 18:57:50 -1035.096594 0.276446 BFGS: 835 18:57:51 -1035.097330 0.250618 BFGS: 836 18:57:52 -1035.097976 0.193644 BFGS: 837 18:57:52 -1035.098421 0.162636 BFGS: 838 18:57:53 -1035.098885 0.094296 BFGS: 839 18:57:54 -1035.099139 0.045145 BFGS: 840 18:57:55 -1035.099204 0.018706 BFGS: 841 18:57:56 -1035.099212 0.012151 BFGS: 842 18:57:56 -1035.099218 0.005903 BFGS: 843 18:57:57 -1035.099220 0.002397 BFGS: 844 18:57:58 -1035.099220 0.000827 BFGS: 845 18:57:59 -1035.099220 0.000460 BFGS: 846 18:58:00 -1035.099220 0.000198 BFGS: 847 18:58:01 -1035.099220 0.000079 BFGS: 848 18:58:01 -1035.099220 0.000045 BFGS: 849 18:58:02 -1035.099220 0.000015 BFGS: 850 18:58:03 -1035.099220 0.000004 BFGS: 851 18:58:04 -1035.099220 0.000002 BFGS: 852 18:58:05 -1035.099220 0.000001 BFGS: 853 18:58:06 -1035.099220 0.000000 BFGS: 854 18:58:06 -1035.099220 0.000000 BFGS: 855 18:58:07 -1035.099220 0.000000 BFGS: 856 18:58:08 -1035.099220 0.000000 BFGS: 857 18:58:09 -1035.099220 0.000000 BFGS: 858 18:58:10 -1035.099220 0.000000 BFGS: 859 18:58:10 -1035.099220 0.000000 Minimization converged after 859 steps. Maximum force component: 1.499888669352374e-08 eV/Angstrom Maximum stress component: 9.575794122989657e-10 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 = [[0.93609093 0.69157915 0.11007638] [0.06390907 0.19157915 0.38992362] [0.06390907 0.30842085 0.88992362] [0.93609093 0.80842085 0.61007638] [0.5125371 0.06908643 0.15127531] [0.4874629 0.56908643 0.34872469] [0.4874629 0.93091357 0.84872469] [0.5125371 0.43091357 0.65127531] [0.57558275 0.85579849 0.95415722] [0.42441725 0.35579849 0.54584278] [0.42441725 0.14420151 0.04584278] [0.57558275 0.64420151 0.45415722] [0.88660245 0.88905404 0.9538039 ] [0.11339755 0.38905404 0.5461961 ] [0.11339755 0.11094596 0.0461961 ] [0.88660245 0.61094596 0.4538039 ] [0.83278872 0.07000003 0.15258757] [0.16721128 0.57000003 0.34741243] [0.16721128 0.92999997 0.84741243] [0.83278872 0.42999997 0.65258757] [0.68403906 0.16027601 0.11996859] [0.31596094 0.66027601 0.38003141] [0.31596094 0.83972399 0.88003141] [0.68403906 0.33972399 0.61996859] [0.79539978 0.04635071 0.90329482] [0.20460022 0.54635071 0.59670518] [0.20460022 0.95364929 0.09670518] [0.79539978 0.45364929 0.40329482] [0.58667302 0.95387583 0.3280724 ] [0.41332698 0.45387583 0.1719276 ] [0.41332698 0.04612417 0.6719276 ] [0.58667302 0.54612417 0.8280724 ]] cellpar = Cell([[1.6776085995661087, -6.259091039052561e-17, -0.8741483937144202], [1.6648296281270291e-16, 5.6420350805197215, 1.164642825583045e-16], [2.4615809342412085, 3.738560292251934e-17, 2.6886801565817753]]) forces = [[ 5.00803594e-10 8.13725037e-09 -1.68745914e-09] [-5.00803594e-10 8.13725037e-09 1.68745914e-09] [-5.00803594e-10 -8.13725037e-09 1.68745914e-09] [ 5.00803594e-10 -8.13725037e-09 -1.68745914e-09] [-1.20521852e-08 -1.52065950e-09 -1.47031185e-09] [ 1.20521852e-08 -1.52065950e-09 1.47031185e-09] [ 1.20521852e-08 1.52065950e-09 1.47031185e-09] [-1.20521852e-08 1.52065950e-09 -1.47031185e-09] [-2.02748768e-09 1.25360384e-09 -4.62190794e-09] [ 2.02748768e-09 1.25360384e-09 4.62190794e-09] [ 2.02748768e-09 -1.25360384e-09 4.62190794e-09] [-2.02748768e-09 -1.25360384e-09 -4.62190794e-09] [-2.93644413e-10 -2.97372812e-11 9.10703164e-09] [ 2.93644413e-10 -2.97372812e-11 -9.10703164e-09] [ 2.93644413e-10 2.97372812e-11 -9.10703164e-09] [-2.93644413e-10 2.97372812e-11 9.10703164e-09] [ 7.55717515e-10 1.01421709e-08 5.07144561e-09] [-7.55717515e-10 1.01421709e-08 -5.07144561e-09] [-7.55717515e-10 -1.01421709e-08 -5.07144561e-09] [ 7.55717515e-10 -1.01421709e-08 5.07144561e-09] [ 6.16070560e-09 -3.76197995e-09 8.44280698e-10] [-6.16070560e-09 -3.76197995e-09 -8.44280698e-10] [-6.16070560e-09 3.76197995e-09 -8.44280698e-10] [ 6.16070560e-09 3.76197995e-09 8.44280698e-10] [ 1.49988867e-08 -5.77708363e-09 2.53069809e-09] [-1.49988867e-08 -5.77708363e-09 -2.53069809e-09] [-1.49988867e-08 5.77708363e-09 -2.53069809e-09] [ 1.49988867e-08 5.77708363e-09 2.53069809e-09] [ 1.91610672e-09 -3.08912632e-09 -1.55668887e-09] [-1.91610672e-09 -3.08912632e-09 1.55668887e-09] [-1.91610672e-09 3.08912632e-09 1.55668887e-09] [ 1.91610672e-09 3.08912632e-09 -1.55668887e-09]] stress = [ 1.40350325e-10 9.57579412e-10 -7.40576086e-10 9.71552665e-25 5.42089848e-10 -5.92409859e-25] energy per atom = -32.346850624605516 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0