element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: AB5CD2_mP18_7_a_5a_a_2a 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.6674', '0.48440118', '0.9528622', '154.3699', '0.50757975', '0.63150244', '0.82005796', '0.14828176', '0.089698557', '0.14553151', '0.12748044', '0.72978927', '0.097874504', '0.86048638', '0.89046401', '0.96236551', '0.83957193', '0.96138101', '0.75968506', '0.51393966', '0.45879966', '0.74309427', '0.99300966', '0.91526278', '0.99127386', '0.35582606', '0.58223669', '0.793376', '0.65112437', '0.86316392', '0.92554132'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'H', 'H', 'H', 'H', 'N', 'O', 'O'] representative atom coordinates = [[0.49242025 0.63150244 0.68752179] [0.85171824 0.08969856 0.00275025] [0.87251956 0.72978927 0.02960594] [0.13951362 0.89046401 0.89812087] [0.16042807 0.96138101 0.07988687] [0.48606034 0.45879966 0.77084539] [0.00699034 0.91526278 0.0017358 ] [0.64417394 0.58223669 0.56245006] [0.34887563 0.86316392 0.72558305]] spacegroup = 7 cell = [[4.211, 0, 0], [0, 4.6829, 0], [1.0839645827447, 0, 9.1477012234416]] ========================================= Step Time Energy fmax BFGS: 0 11:30:39 -71.027535 100.4399 BFGS: 1 11:30:39 -88.675543 27.7546 BFGS: 2 11:30:40 -89.247631 29.3488 BFGS: 3 11:30:40 -89.308780 41.5520 BFGS: 4 11:30:40 -90.551775 14.8605 BFGS: 5 11:30:40 -90.502413 30.9807 BFGS: 6 11:30:40 -92.851605 13.9557 BFGS: 7 11:30:41 -89.667202 49.9833 BFGS: 8 11:30:41 -93.191695 5.9615 BFGS: 9 11:30:41 -89.558623 52.0827 BFGS: 10 11:30:41 -93.437935 8.6911 BFGS: 11 11:30:42 -93.531151 5.6842 BFGS: 12 11:30:42 -93.632199 7.0450 BFGS: 13 11:30:42 -94.115798 4.9187 BFGS: 14 11:30:42 -94.522580 6.2695 BFGS: 15 11:30:42 -94.933488 7.7038 BFGS: 16 11:30:43 -95.394417 8.6935 BFGS: 17 11:30:43 -95.998102 9.1540 BFGS: 18 11:30:43 -96.854703 9.7403 BFGS: 19 11:30:43 -97.985075 10.5977 BFGS: 20 11:30:43 -99.497635 12.1742 BFGS: 21 11:30:43 -101.441064 14.3276 BFGS: 22 11:30:43 -103.512304 13.0004 BFGS: 23 11:30:43 -104.276957 16.6474 BFGS: 24 11:30:44 -105.362230 9.8923 BFGS: 25 11:30:44 -106.401892 14.5521 BFGS: 26 11:30:44 -107.920561 10.0771 BFGS: 27 11:30:44 -109.688471 12.5174 BFGS: 28 11:30:45 -111.181069 19.5022 BFGS: 29 11:30:45 -112.513506 26.1295 BFGS: 30 11:30:45 -113.882939 38.0798 BFGS: 31 11:30:45 -115.068376 36.7719 BFGS: 32 11:30:46 -116.192375 29.8541 BFGS: 33 11:30:46 -117.209763 24.6826 BFGS: 34 11:30:46 -118.428977 21.5396 BFGS: 35 11:30:47 -119.660601 20.8649 BFGS: 36 11:30:47 -120.998013 19.0493 BFGS: 37 11:30:47 -122.304748 15.8212 BFGS: 38 11:30:47 -123.497801 16.2095 BFGS: 39 11:30:48 -127.134978 15.3021 BFGS: 40 11:30:48 -130.638452 14.9589 BFGS: 41 11:30:48 -133.852116 17.8370 BFGS: 42 11:30:48 -139.325730 21.5843 BFGS: 43 11:30:49 -142.055953 32.1932 BFGS: 44 11:30:49 -143.937604 34.8743 BFGS: 45 11:30:49 -145.904588 30.8092 BFGS: 46 11:30:50 -148.387076 22.8638 BFGS: 47 11:30:50 -150.185142 20.1367 BFGS: 48 11:30:50 -151.788318 22.2885 BFGS: 49 11:30:51 -153.248961 18.0387 BFGS: 50 11:30:51 -154.658071 12.5401 BFGS: 51 11:30:51 -155.989376 17.5425 BFGS: 52 11:30:52 -157.047471 19.9485 BFGS: 53 11:30:52 -157.846078 20.0378 BFGS: 54 11:30:53 -158.485216 20.1854 BFGS: 55 11:30:54 -159.140797 21.9755 BFGS: 56 11:30:54 -159.789483 23.9061 BFGS: 57 11:30:54 -160.430700 25.2068 BFGS: 58 11:30:54 -161.047516 26.0299 BFGS: 59 11:30:55 -161.648553 26.7423 BFGS: 60 11:30:55 -162.241696 27.3812 BFGS: 61 11:30:55 -162.841433 28.0654 BFGS: 62 11:30:56 -163.450234 28.6250 BFGS: 63 11:30:56 -164.079517 29.2000 BFGS: 64 11:30:56 -164.718838 29.4650 BFGS: 65 11:30:57 -165.381940 29.7619 BFGS: 66 11:30:57 -166.050529 30.0345 BFGS: 67 11:30:57 -166.738766 30.7241 BFGS: 68 11:30:58 -167.434592 31.2296 BFGS: 69 11:30:58 -168.139621 31.6155 BFGS: 70 11:30:58 -168.847935 31.9011 BFGS: 71 11:30:59 -169.557848 32.1192 BFGS: 72 11:30:59 -170.266283 32.2873 BFGS: 73 11:31:00 -170.971838 32.4231 BFGS: 74 11:31:00 -171.674190 32.5428 BFGS: 75 11:31:00 -172.374096 32.6619 BFGS: 76 11:31:01 -173.073632 32.7981 BFGS: 77 11:31:01 -173.776318 32.9206 BFGS: 78 11:31:02 -174.437560 32.7744 BFGS: 79 11:31:02 -175.075973 32.2969 BFGS: 80 11:31:03 -175.770596 32.3066 BFGS: 81 11:31:03 -176.496568 32.3781 BFGS: 82 11:31:03 -177.305997 32.4369 BFGS: 83 11:31:04 -178.219878 32.3427 BFGS: 84 11:31:04 -179.273597 32.0895 BFGS: 85 11:31:05 -180.499012 31.4953 BFGS: 86 11:31:05 -181.920822 30.4929 BFGS: 87 11:31:05 -183.490400 28.9747 BFGS: 88 11:31:06 -184.928838 29.0570 BFGS: 89 11:31:06 -186.235024 30.8966 BFGS: 90 11:31:07 -187.552471 31.1517 BFGS: 91 11:31:07 -188.659665 31.0507 BFGS: 92 11:31:07 -189.701544 30.5954 BFGS: 93 11:31:08 -190.683370 29.7430 BFGS: 94 11:31:08 -191.590928 29.1179 BFGS: 95 11:31:08 -192.435103 28.8658 BFGS: 96 11:31:09 -193.250245 28.7298 BFGS: 97 11:31:09 -194.083786 28.1077 BFGS: 98 11:31:10 -194.915358 27.6587 BFGS: 99 11:31:10 -195.781819 27.0991 BFGS: 100 11:31:11 -196.679515 26.8351 BFGS: 101 11:31:11 -197.837860 28.9499 BFGS: 102 11:31:11 -199.489379 31.9953 BFGS: 103 11:31:12 -201.676685 35.3782 BFGS: 104 11:31:12 -204.194345 37.0845 BFGS: 105 11:31:13 -206.627830 33.6505 BFGS: 106 11:31:14 -208.776634 24.5445 BFGS: 107 11:31:14 -210.948577 24.6652 BFGS: 108 11:31:14 -213.580696 26.7033 BFGS: 109 11:31:15 -215.418756 32.2271 BFGS: 110 11:31:15 -217.993960 21.4075 BFGS: 111 11:31:16 -219.583160 21.2835 BFGS: 112 11:31:16 -221.293422 19.8931 BFGS: 113 11:31:17 -222.587764 19.1183 BFGS: 114 11:31:17 -223.743343 20.0442 BFGS: 115 11:31:17 -224.775805 21.7493 BFGS: 116 11:31:18 -225.752625 23.1940 BFGS: 117 11:31:18 -226.673445 24.1933 BFGS: 118 11:31:18 -227.564139 25.0434 BFGS: 119 11:31:19 -228.418305 25.6155 BFGS: 120 11:31:19 -229.256558 26.1453 BFGS: 121 11:31:20 -230.065877 26.4433 BFGS: 122 11:31:20 -230.868033 26.7505 BFGS: 123 11:31:21 -231.648940 26.8731 BFGS: 124 11:31:21 -232.423803 26.9690 BFGS: 125 11:31:22 -233.185552 26.9310 BFGS: 126 11:31:22 -233.941601 26.8218 BFGS: 127 11:31:23 -234.690067 26.5948 BFGS: 128 11:31:23 -235.431291 26.2662 BFGS: 129 11:31:23 -236.167206 25.8211 BFGS: 130 11:31:24 -236.892293 25.2345 BFGS: 131 11:31:24 -237.613669 24.5461 BFGS: 132 11:31:25 -238.314726 23.6608 BFGS: 133 11:31:25 -239.014308 22.7144 BFGS: 134 11:31:26 -239.684688 21.5411 BFGS: 135 11:31:26 -240.349103 20.3054 BFGS: 136 11:31:27 -240.991401 18.9339 BFGS: 137 11:31:27 -241.625068 17.5194 BFGS: 138 11:31:27 -242.252321 16.1456 BFGS: 139 11:31:28 -242.881236 14.8118 BFGS: 140 11:31:28 -243.515883 15.4346 BFGS: 141 11:31:29 -244.149738 16.1541 BFGS: 142 11:31:29 -244.776330 17.2781 BFGS: 143 11:31:30 -245.393371 19.2970 BFGS: 144 11:31:30 -245.998348 21.3342 BFGS: 145 11:31:31 -246.588122 23.3618 BFGS: 146 11:31:31 -247.158973 25.3932 BFGS: 147 11:31:32 -247.707749 27.3745 BFGS: 148 11:31:32 -248.231885 29.2799 BFGS: 149 11:31:33 -248.732729 31.0531 BFGS: 150 11:31:33 -249.217927 32.5565 BFGS: 151 11:31:34 -249.700131 33.8671 BFGS: 152 11:31:35 -250.185675 34.6989 BFGS: 153 11:31:35 -250.684929 35.5750 BFGS: 154 11:31:36 -251.205172 35.6562 BFGS: 155 11:31:36 -251.759364 35.6442 BFGS: 156 11:31:37 -252.346718 34.4603 BFGS: 157 11:31:38 -252.951439 32.6884 BFGS: 158 11:31:38 -253.517985 30.3319 BFGS: 159 11:31:39 -254.058546 28.1456 BFGS: 160 11:31:39 -254.539724 26.4744 BFGS: 161 11:31:40 -255.007323 26.4708 BFGS: 162 11:31:40 -255.442046 26.6114 BFGS: 163 11:31:40 -255.861810 26.3150 BFGS: 164 11:31:41 -256.255467 26.1829 BFGS: 165 11:31:42 -256.633708 25.2881 BFGS: 166 11:31:42 -256.997912 24.5962 BFGS: 167 11:31:43 -257.350731 23.4771 BFGS: 168 11:31:43 -257.696581 22.3955 BFGS: 169 11:31:44 -258.034630 21.0861 BFGS: 170 11:31:44 -258.368340 19.8387 BFGS: 171 11:31:45 -258.696747 18.4693 BFGS: 172 11:31:45 -259.022073 17.1771 BFGS: 173 11:31:46 -259.343135 17.2548 BFGS: 174 11:31:46 -259.659113 17.7596 BFGS: 175 11:31:46 -259.970710 18.2177 BFGS: 176 11:31:47 -260.279321 18.6487 BFGS: 177 11:31:47 -260.585523 19.0525 BFGS: 178 11:31:47 -260.890326 19.4298 BFGS: 179 11:31:48 -261.192404 19.8101 BFGS: 180 11:31:48 -261.489248 20.1606 BFGS: 181 11:31:48 -261.776044 20.4980 BFGS: 182 11:31:48 -262.050806 20.7870 BFGS: 183 11:31:48 -262.310339 21.0691 BFGS: 184 11:31:48 -262.555143 21.2457 BFGS: 185 11:31:48 -262.791885 21.3298 BFGS: 186 11:31:49 -263.019459 21.2973 BFGS: 187 11:31:49 -263.248402 21.1818 BFGS: 188 11:31:49 -263.481302 20.9721 BFGS: 189 11:31:50 -263.714927 20.7872 BFGS: 190 11:31:50 -263.950363 20.5540 BFGS: 191 11:31:51 -264.186627 20.3321 BFGS: 192 11:31:51 -264.416653 20.1031 BFGS: 193 11:31:51 -264.639384 19.9027 BFGS: 194 11:31:51 -264.857003 19.6709 BFGS: 195 11:31:52 -265.071304 20.1159 BFGS: 196 11:31:52 -265.279441 20.6068 BFGS: 197 11:31:52 -265.480834 21.0259 BFGS: 198 11:31:53 -265.678649 21.4611 BFGS: 199 11:31:53 -265.871084 21.8077 BFGS: 200 11:31:54 -266.268504 24.0342 BFGS: 201 11:31:54 -266.503455 24.6065 BFGS: 202 11:31:54 -266.745294 25.1820 BFGS: 203 11:31:55 -266.989596 25.7851 BFGS: 204 11:31:55 -267.243842 26.4080 BFGS: 205 11:31:56 -267.517820 27.0714 BFGS: 206 11:31:56 -267.823085 27.7933 BFGS: 207 11:31:57 -268.163079 28.5582 BFGS: 208 11:31:57 -268.560450 29.3789 BFGS: 209 11:31:57 -269.027679 30.2424 BFGS: 210 11:31:58 -269.577540 31.0997 BFGS: 211 11:31:59 -270.213384 31.8904 BFGS: 212 11:31:59 -270.932690 32.5603 BFGS: 213 11:31:59 -271.732282 33.1100 BFGS: 214 11:32:00 -272.607178 33.5488 BFGS: 215 11:32:00 -273.551950 33.9489 BFGS: 216 11:32:01 -274.559433 34.8273 BFGS: 217 11:32:01 -275.617232 35.6409 BFGS: 218 11:32:02 -276.708908 36.4070 BFGS: 219 11:32:02 -277.812204 37.1286 BFGS: 220 11:32:03 -278.899146 37.8033 BFGS: 221 11:32:03 -279.954523 38.4849 BFGS: 222 11:32:03 -280.973061 39.2356 BFGS: 223 11:32:04 -281.952357 40.0666 BFGS: 224 11:32:04 -282.892347 40.9375 BFGS: 225 11:32:05 -283.794384 41.7909 BFGS: 226 11:32:06 -284.664253 42.5573 BFGS: 227 11:32:06 -285.510469 43.2010 BFGS: 228 11:32:06 -286.342637 43.6932 BFGS: 229 11:32:07 -287.168553 44.0316 BFGS: 230 11:32:07 -287.947076 44.2192 BFGS: 231 11:32:08 -288.693196 44.2849 BFGS: 232 11:32:08 -289.416640 44.2541 BFGS: 233 11:32:09 -290.126390 44.1415 BFGS: 234 11:32:10 -290.830434 43.9502 BFGS: 235 11:32:11 -291.529483 43.6824 BFGS: 236 11:32:11 -292.225575 43.3262 BFGS: 237 11:32:12 -292.918702 42.8746 BFGS: 238 11:32:12 -293.610720 42.3122 BFGS: 239 11:32:12 -294.301078 41.6468 BFGS: 240 11:32:13 -294.991328 40.8748 BFGS: 241 11:32:14 -295.683678 40.0236 BFGS: 242 11:32:14 -296.377934 39.0930 BFGS: 243 11:32:15 -297.081113 38.0730 BFGS: 244 11:32:15 -297.790648 36.9750 BFGS: 245 11:32:16 -298.508067 35.7802 BFGS: 246 11:32:16 -299.228564 34.4774 BFGS: 247 11:32:17 -299.945567 33.0526 BFGS: 248 11:32:17 -300.662747 31.4532 BFGS: 249 11:32:17 -301.369685 29.6804 BFGS: 250 11:32:18 -302.064270 27.7234 BFGS: 251 11:32:18 -302.742213 25.6077 BFGS: 252 11:32:18 -303.405467 23.3622 BFGS: 253 11:32:19 -304.055885 22.4861 BFGS: 254 11:32:19 -304.696668 22.1964 BFGS: 255 11:32:20 -305.332915 21.9611 BFGS: 256 11:32:20 -305.968549 21.7921 BFGS: 257 11:32:21 -306.606271 21.6476 BFGS: 258 11:32:21 -307.244395 21.5365 BFGS: 259 11:32:22 -307.886424 21.4292 BFGS: 260 11:32:23 -308.531711 21.4387 BFGS: 261 11:32:23 -309.181920 21.4053 BFGS: 262 11:32:23 -309.836443 21.7420 BFGS: 263 11:32:24 -310.497344 21.6801 BFGS: 264 11:32:24 -311.159336 21.9722 BFGS: 265 11:32:25 -311.827538 21.9083 BFGS: 266 11:32:26 -312.498787 22.0816 BFGS: 267 11:32:27 -313.177232 21.9862 BFGS: 268 11:32:27 -313.858816 22.7692 BFGS: 269 11:32:27 -314.546006 23.7752 BFGS: 270 11:32:28 -315.238024 24.7546 BFGS: 271 11:32:29 -315.935642 25.8551 BFGS: 272 11:32:29 -316.638145 26.9337 BFGS: 273 11:32:30 -317.345143 28.1316 BFGS: 274 11:32:30 -318.053665 29.2787 BFGS: 275 11:32:31 -318.767802 30.5692 BFGS: 276 11:32:31 -319.481584 31.7544 BFGS: 277 11:32:31 -320.204123 33.1239 BFGS: 278 11:32:32 -320.924411 34.2436 BFGS: 279 11:32:32 -321.657976 35.6458 BFGS: 280 11:32:33 -322.385935 36.5972 BFGS: 281 11:32:33 -323.134954 37.9439 BFGS: 282 11:32:34 -323.873328 38.6537 BFGS: 283 11:32:34 -324.644285 39.8386 BFGS: 284 11:32:35 -325.396594 40.3440 BFGS: 285 11:32:36 -326.184272 41.2403 BFGS: 286 11:32:36 -326.960792 41.6357 BFGS: 287 11:32:37 -327.762756 42.1667 BFGS: 288 11:32:37 -328.559446 42.5391 BFGS: 289 11:32:38 -329.376656 42.8641 BFGS: 290 11:32:38 -330.190584 43.2403 BFGS: 291 11:32:39 -331.019213 43.5798 BFGS: 292 11:32:40 -331.854435 44.0390 BFGS: 293 11:32:40 -332.700402 44.5351 BFGS: 294 11:32:41 -333.555527 45.1827 BFGS: 295 11:32:41 -334.404890 46.0189 BFGS: 296 11:32:42 -335.253424 47.5791 BFGS: 297 11:32:42 -336.105891 49.2694 BFGS: 298 11:32:43 -336.962790 51.0432 BFGS: 299 11:32:43 -337.825468 52.8638 BFGS: 300 11:32:44 -338.689895 54.7987 BFGS: 301 11:32:45 -339.553745 56.7817 BFGS: 302 11:32:45 -340.414261 58.8406 BFGS: 303 11:32:45 -341.268769 60.9735 BFGS: 304 11:32:46 -342.115768 63.1370 BFGS: 305 11:32:46 -342.956077 65.3460 BFGS: 306 11:32:47 -343.791509 67.5284 BFGS: 307 11:32:48 -344.620632 69.7659 BFGS: 308 11:32:48 -345.439431 72.0162 BFGS: 309 11:32:49 -346.254112 74.2516 BFGS: 310 11:32:49 -347.062535 76.5003 BFGS: 311 11:32:50 -347.866679 78.7213 BFGS: 312 11:32:50 -348.678950 80.9110 BFGS: 313 11:32:51 -349.490000 83.1854 BFGS: 314 11:32:52 -350.307049 85.3248 BFGS: 315 11:32:52 -351.141985 86.8763 BFGS: 316 11:32:52 -351.953660 89.1250 BFGS: 317 11:32:53 -352.699058 91.1045 BFGS: 318 11:32:54 -353.456743 93.0128 BFGS: 319 11:32:54 -354.229055 94.8733 BFGS: 320 11:32:54 -355.039370 97.1160 BFGS: 321 11:32:55 -355.888632 99.9593 BFGS: 322 11:32:56 -356.742012 102.5742 BFGS: 323 11:32:56 -357.597429 104.8242 BFGS: 324 11:32:57 -358.467738 106.6050 BFGS: 325 11:32:57 -359.383095 107.7062 BFGS: 326 11:32:57 -360.397068 108.1462 BFGS: 327 11:32:58 -361.548031 107.6893 BFGS: 328 11:32:58 -362.799513 106.7358 BFGS: 329 11:32:59 -364.025493 105.0499 BFGS: 330 11:33:00 -365.126373 103.5305 BFGS: 331 11:33:00 -366.137879 101.5584 BFGS: 332 11:33:01 -367.088722 99.6528 BFGS: 333 11:33:01 -368.045601 97.5171 BFGS: 334 11:33:02 -368.971986 95.1814 BFGS: 335 11:33:02 -369.864323 92.4534 BFGS: 336 11:33:03 -370.742216 89.5117 BFGS: 337 11:33:03 -371.642832 86.2584 BFGS: 338 11:33:04 -372.622637 82.9920 BFGS: 339 11:33:04 -373.653499 80.1434 BFGS: 340 11:33:05 -374.747020 74.8875 BFGS: 341 11:33:06 -375.840415 69.6460 BFGS: 342 11:33:06 -376.934224 64.6778 BFGS: 343 11:33:06 -378.026845 60.9792 BFGS: 344 11:33:07 -379.085960 58.5327 BFGS: 345 11:33:08 -380.087261 57.7288 BFGS: 346 11:33:08 -381.037923 60.5577 BFGS: 347 11:33:09 -381.940880 63.0191 BFGS: 348 11:33:10 -382.814673 65.1813 BFGS: 349 11:33:11 -383.665365 67.1911 BFGS: 350 11:33:11 -384.504100 69.0419 BFGS: 351 11:33:12 -385.333472 70.8707 BFGS: 352 11:33:12 -386.166796 72.5995 BFGS: 353 11:33:13 -387.005556 74.4505 BFGS: 354 11:33:13 -387.865582 76.1306 BFGS: 355 11:33:14 -388.730257 78.0867 BFGS: 356 11:33:15 -389.632058 79.7535 BFGS: 357 11:33:15 -390.543573 81.8666 BFGS: 358 11:33:16 -391.505456 83.6459 BFGS: 359 11:33:16 -392.479188 85.7247 BFGS: 360 11:33:17 -393.488323 87.6706 BFGS: 361 11:33:17 -394.509176 89.4091 BFGS: 362 11:33:17 -395.540516 91.6366 BFGS: 363 11:33:18 -396.587105 92.6639 BFGS: 364 11:33:18 -397.618092 95.2167 BFGS: 365 11:33:19 -398.675210 95.6718 BFGS: 366 11:33:20 -399.711277 97.8052 BFGS: 367 11:33:21 -400.769723 98.2737 BFGS: 368 11:33:21 -401.820085 99.6242 BFGS: 369 11:33:22 -402.887153 99.8843 BFGS: 370 11:33:23 -403.956740 100.4422 BFGS: 371 11:33:23 -405.037048 100.2781 BFGS: 372 11:33:24 -406.126565 100.0445 BFGS: 373 11:33:24 -407.214770 99.4284 BFGS: 374 11:33:24 -408.335470 97.8965 BFGS: 375 11:33:25 -409.396263 97.4627 BFGS: 376 11:33:26 -410.548407 94.0945 BFGS: 377 11:33:27 -411.617597 92.9547 BFGS: 378 11:33:27 -412.756299 89.9292 BFGS: 379 11:33:28 -413.879416 87.3110 BFGS: 380 11:33:28 -415.029863 86.3122 BFGS: 381 11:33:29 -416.177637 87.6985 BFGS: 382 11:33:30 -417.343034 88.8100 BFGS: 383 11:33:31 -418.508207 89.4818 BFGS: 384 11:33:32 -419.681847 89.8963 BFGS: 385 11:33:33 -420.849088 89.9531 BFGS: 386 11:33:33 -422.015483 89.8003 BFGS: 387 11:33:34 -423.168490 89.3779 BFGS: 388 11:33:34 -424.315850 88.7380 BFGS: 389 11:33:35 -425.446672 87.9367 BFGS: 390 11:33:35 -426.568326 86.9260 BFGS: 391 11:33:36 -427.691117 85.7906 BFGS: 392 11:33:36 -428.806033 84.4882 BFGS: 393 11:33:36 -429.937094 83.0921 BFGS: 394 11:33:37 -431.076064 81.5501 BFGS: 395 11:33:37 -432.246894 79.9318 BFGS: 396 11:33:38 -433.442768 78.2006 BFGS: 397 11:33:39 -434.681633 76.4134 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11:42:43 -709.824119 27.4302 BFGS: 1045 11:42:44 -710.436011 28.7894 BFGS: 1046 11:42:45 -711.046394 30.1626 BFGS: 1047 11:42:46 -711.672777 31.2798 BFGS: 1048 11:42:47 -712.298649 32.4521 BFGS: 1049 11:42:48 -712.939223 33.3589 BFGS: 1050 11:42:49 -713.579316 34.3006 BFGS: 1051 11:42:49 -714.235711 34.9744 BFGS: 1052 11:42:50 -714.891216 35.6523 BFGS: 1053 11:42:52 -715.563811 36.0097 BFGS: 1054 11:42:53 -716.233810 36.3098 BFGS: 1055 11:42:54 -716.927886 36.3021 BFGS: 1056 11:42:55 -717.605176 36.2170 BFGS: 1057 11:42:56 -718.317446 35.7176 BFGS: 1058 11:42:57 -718.987435 35.2352 BFGS: 1059 11:42:57 -719.715035 34.1872 BFGS: 1060 11:42:58 -720.361488 33.3490 BFGS: 1061 11:42:58 -721.100603 31.7651 BFGS: 1062 11:42:59 -721.729265 30.5858 BFGS: 1063 11:42:59 -722.452167 28.6849 BFGS: 1064 11:43:00 -723.090963 26.9935 BFGS: 1065 11:43:02 -723.778633 24.8932 BFGS: 1066 11:43:03 -724.420619 22.4826 BFGS: 1067 11:43:04 -725.042931 21.4498 BFGS: 1068 11:43:05 -725.648184 21.4049 BFGS: 1069 11:43:05 -726.170345 21.3667 BFGS: 1070 11:43:06 -726.667336 21.2549 BFGS: 1071 11:43:08 -727.055752 21.4917 BFGS: 1072 11:43:08 -727.367451 21.2629 BFGS: 1073 11:43:09 -727.642898 22.1560 BFGS: 1074 11:43:10 -727.899216 23.5146 BFGS: 1075 11:43:11 -728.180928 23.7141 BFGS: 1076 11:43:12 -728.483284 23.4773 BFGS: 1077 11:43:13 -728.804803 22.8051 BFGS: 1078 11:43:15 -729.128948 22.2011 BFGS: 1079 11:43:16 -729.449895 21.4758 BFGS: 1080 11:43:17 -729.752884 21.6090 BFGS: 1081 11:43:18 -730.039653 21.6962 BFGS: 1082 11:43:19 -730.312265 21.6481 BFGS: 1083 11:43:20 -730.573201 21.3932 BFGS: 1084 11:43:21 -730.824869 21.0768 BFGS: 1085 11:43:22 -731.070202 20.7145 BFGS: 1086 11:43:24 -731.311463 20.5808 BFGS: 1087 11:43:26 -731.551241 20.3902 BFGS: 1088 11:43:27 -731.791241 20.2311 BFGS: 1089 11:43:28 -732.033821 20.0271 BFGS: 1090 11:43:29 -732.279426 19.8712 BFGS: 1091 11:43:30 -732.529536 19.6514 BFGS: 1092 11:43:31 -732.783939 19.4983 BFGS: 1093 11:43:33 -733.043671 19.2893 BFGS: 1094 11:43:33 -733.307486 19.1404 BFGS: 1095 11:43:34 -733.576438 18.9427 BFGS: 1096 11:43:35 -733.849326 18.8032 BFGS: 1097 11:43:37 -734.126321 18.6212 BFGS: 1098 11:43:38 -734.406801 18.4786 BFGS: 1099 11:43:39 -734.690935 18.3022 BFGS: 1100 11:43:40 -734.977622 18.1726 BFGS: 1101 11:43:41 -735.267200 17.9985 BFGS: 1102 11:43:42 -735.558677 17.8711 BFGS: 1103 11:43:43 -735.852576 17.7005 BFGS: 1104 11:43:44 -736.147684 17.5727 BFGS: 1105 11:43:45 -736.444874 17.4065 BFGS: 1106 11:43:46 -736.742997 17.2772 BFGS: 1107 11:43:47 -737.042322 17.1126 BFGS: 1108 11:43:48 -737.342118 16.9780 BFGS: 1109 11:43:49 -737.642720 16.8148 BFGS: 1110 11:43:50 -737.943567 16.6780 BFGS: 1111 11:43:51 -738.244944 16.6837 BFGS: 1112 11:43:51 -738.546457 16.7320 BFGS: 1113 11:43:53 -738.848292 16.7749 BFGS: 1114 11:43:53 -739.149873 16.8072 BFGS: 1115 11:43:54 -739.451626 16.8344 BFGS: 1116 11:43:56 -739.753162 16.8523 BFGS: 1117 11:43:56 -740.054780 16.8658 BFGS: 1118 11:43:57 -740.356079 16.8711 BFGS: 1119 11:43:57 -740.657271 16.8695 BFGS: 1120 11:43:59 -740.957937 16.8700 BFGS: 1121 11:44:00 -741.258150 17.0658 BFGS: 1122 11:44:01 -741.557836 17.2533 BFGS: 1123 11:44:02 -741.857080 17.4308 BFGS: 1124 11:44:03 -742.155833 17.6023 BFGS: 1125 11:44:04 -742.454094 17.7685 BFGS: 1126 11:44:05 -742.751757 17.9334 BFGS: 1127 11:44:05 -743.049070 18.0854 BFGS: 1128 11:44:06 -743.346065 18.2384 BFGS: 1129 11:44:07 -743.642808 18.3809 BFGS: 1130 11:44:08 -743.939236 18.5240 BFGS: 1131 11:44:09 -744.235388 18.6552 BFGS: 1132 11:44:10 -744.531103 18.7860 BFGS: 1133 11:44:11 -744.826324 18.9105 BFGS: 1134 11:44:12 -745.121402 19.0250 BFGS: 1135 11:44:13 -745.416067 19.1370 BFGS: 1136 11:44:14 -745.710492 19.2412 BFGS: 1137 11:44:15 -746.004537 19.3424 BFGS: 1138 11:44:16 -746.298400 19.4365 BFGS: 1139 11:44:17 -746.591871 19.5241 BFGS: 1140 11:44:18 -746.885000 19.6096 BFGS: 1141 11:44:19 -747.177783 19.6841 BFGS: 1142 11:44:20 -747.470155 19.7556 BFGS: 1143 11:44:21 -747.762146 19.8211 BFGS: 1144 11:44:22 -748.053926 19.8851 BFGS: 1145 11:44:24 -748.345189 19.9361 BFGS: 1146 11:44:24 -748.635944 19.9768 BFGS: 1147 11:44:26 -748.926007 20.0143 BFGS: 1148 11:44:26 -749.215582 20.0403 BFGS: 1149 11:44:27 -749.504381 20.0633 BFGS: 1150 11:44:28 -749.792610 20.0740 BFGS: 1151 11:44:29 -750.079894 20.0836 BFGS: 1152 11:44:30 -750.366720 20.0786 BFGS: 1153 11:44:31 -750.652484 20.0705 BFGS: 1154 11:44:32 -750.937643 20.0511 BFGS: 1155 11:44:33 -751.221530 20.0277 BFGS: 1156 11:44:34 -751.504446 19.9850 BFGS: 1157 11:44:35 -751.785931 19.9522 BFGS: 1158 11:44:36 -752.066712 19.8890 BFGS: 1159 11:44:38 -752.345641 19.8325 BFGS: 1160 11:44:38 -752.623300 19.7513 BFGS: 1161 11:44:40 -752.899153 19.6790 BFGS: 1162 11:44:41 -753.173721 19.5773 BFGS: 1163 11:44:42 -753.446009 19.4890 BFGS: 1164 11:44:43 -753.716957 19.3651 BFGS: 1165 11:44:45 -753.985622 19.2567 BFGS: 1166 11:44:46 -754.252605 19.1134 BFGS: 1167 11:44:48 -754.517028 18.9853 BFGS: 1168 11:44:49 -754.779443 18.8257 BFGS: 1169 11:44:50 -755.039042 18.6756 BFGS: 1170 11:44:51 -755.296349 18.4952 BFGS: 1171 11:44:52 -755.550796 18.3297 BFGS: 1172 11:44:54 -755.802731 18.1318 BFGS: 1173 11:44:54 -756.051379 17.9468 BFGS: 1174 11:44:56 -756.297325 17.7397 BFGS: 1175 11:44:57 -756.540060 17.5336 BFGS: 1176 11:44:58 -756.779886 17.3075 BFGS: 1177 11:44:59 -757.016250 17.0866 BFGS: 1178 11:45:00 -757.249429 16.8434 BFGS: 1179 11:45:01 -757.479061 16.6081 BFGS: 1180 11:45:02 -757.705340 16.3547 BFGS: 1181 11:45:04 -757.928072 16.1054 BFGS: 1182 11:45:04 -758.147323 15.8389 BFGS: 1183 11:45:05 -758.362844 15.5802 BFGS: 1184 11:45:05 -758.574851 15.3021 BFGS: 1185 11:45:06 -758.783078 15.0316 BFGS: 1186 11:45:07 -758.987679 14.7465 BFGS: 1187 11:45:07 -759.188485 14.4674 BFGS: 1188 11:45:07 -759.385595 14.1763 BFGS: 1189 11:45:08 -759.578896 13.8903 BFGS: 1190 11:45:08 -759.768452 13.5945 BFGS: 1191 11:45:08 -759.954196 13.3034 BFGS: 1192 11:45:09 -760.136173 13.0041 BFGS: 1193 11:45:10 -760.314473 12.7093 BFGS: 1194 11:45:10 -760.488875 12.4081 BFGS: 1195 11:45:12 -760.659478 12.1112 BFGS: 1196 11:45:12 -760.826289 11.8089 BFGS: 1197 11:45:13 -760.989337 11.5110 BFGS: 1198 11:45:14 -761.148645 11.2084 BFGS: 1199 11:45:14 -761.304151 10.9117 BFGS: 1200 11:45:15 -761.455935 10.6105 BFGS: 1201 11:45:17 -761.604008 10.3146 BFGS: 1202 11:45:17 -761.748375 10.0154 BFGS: 1203 11:45:19 -761.889074 9.7212 BFGS: 1204 11:45:20 -762.026098 9.4246 BFGS: 1205 11:45:21 -762.159497 9.1331 BFGS: 1206 11:45:22 -762.289260 8.8399 BFGS: 1207 11:45:23 -762.415443 8.5520 BFGS: 1208 11:45:24 -762.538031 8.2627 BFGS: 1209 11:45:25 -762.657087 7.9789 BFGS: 1210 11:45:27 -762.772593 7.6941 BFGS: 1211 11:45:28 -762.884615 7.4151 BFGS: 1212 11:45:29 -762.993120 7.1348 BFGS: 1213 11:45:30 -763.098200 6.8616 BFGS: 1214 11:45:31 -763.199822 6.5880 BFGS: 1215 11:45:31 -763.298054 6.3216 BFGS: 1216 11:45:32 -763.392916 6.0516 BFGS: 1217 11:45:33 -763.484406 5.7902 BFGS: 1218 11:45:34 -763.572579 5.5257 BFGS: 1219 11:45:35 -763.657383 5.2713 BFGS: 1220 11:45:36 -763.738966 5.0106 BFGS: 1221 11:45:38 -763.817205 4.7643 BFGS: 1222 11:45:38 -763.892299 4.5090 BFGS: 1223 11:45:39 -763.964033 4.2723 BFGS: 1224 11:45:40 -764.032752 4.0210 BFGS: 1225 11:45:42 -764.098130 3.7925 BFGS: 1226 11:45:42 -764.160551 3.5459 BFGS: 1227 11:45:44 -764.219639 3.3497 BFGS: 1228 11:45:45 -764.275829 3.1573 BFGS: 1229 11:45:46 -764.328731 2.9941 BFGS: 1230 11:45:47 -764.378778 2.8138 BFGS: 1231 11:45:49 -764.425583 2.6430 BFGS: 1232 11:45:49 -764.469547 2.4743 BFGS: 1233 11:45:50 -764.510394 2.2986 BFGS: 1234 11:45:50 -764.548359 2.1396 BFGS: 1235 11:45:51 -764.583275 1.9578 BFGS: 1236 11:45:52 -764.615296 1.8092 BFGS: 1237 11:45:53 -764.644352 1.6210 BFGS: 1238 11:45:54 -764.670554 1.4789 BFGS: 1239 11:45:55 -764.693832 1.2867 BFGS: 1240 11:45:57 -764.714276 1.1552 BFGS: 1241 11:45:57 -764.731855 0.9575 BFGS: 1242 11:45:58 -764.746630 0.9383 BFGS: 1243 11:45:59 -764.758606 0.9125 BFGS: 1244 11:45:59 -764.767825 0.9381 BFGS: 1245 11:46:00 -764.774282 0.8602 BFGS: 1246 11:46:02 -764.778037 0.8746 BFGS: 1247 11:46:03 -764.779163 0.6440 BFGS: 1248 11:46:04 -764.779363 0.7231 BFGS: 1249 11:46:06 -764.779695 0.6273 BFGS: 1250 11:46:07 -764.780639 0.3287 BFGS: 1251 11:46:08 -764.780713 0.1039 BFGS: 1252 11:46:09 -764.780749 0.0795 BFGS: 1253 11:46:10 -764.780773 0.0671 BFGS: 1254 11:46:11 -764.780792 0.0446 BFGS: 1255 11:46:12 -764.780796 0.0296 BFGS: 1256 11:46:13 -764.780799 0.0226 BFGS: 1257 11:46:14 -764.780800 0.0194 BFGS: 1258 11:46:15 -764.780801 0.0173 BFGS: 1259 11:46:15 -764.780801 0.0140 BFGS: 1260 11:46:16 -764.780801 0.0079 BFGS: 1261 11:46:17 -764.780801 0.0039 BFGS: 1262 11:46:18 -764.780801 0.0012 BFGS: 1263 11:46:19 -764.780801 0.0010 BFGS: 1264 11:46:20 -764.780801 0.0007 BFGS: 1265 11:46:21 -764.780801 0.0004 BFGS: 1266 11:46:22 -764.780801 0.0004 BFGS: 1267 11:46:23 -764.780801 0.0003 BFGS: 1268 11:46:24 -764.780801 0.0002 BFGS: 1269 11:46:24 -764.780801 0.0001 BFGS: 1270 11:46:25 -764.780801 0.0001 BFGS: 1271 11:46:26 -764.780801 0.0000 BFGS: 1272 11:46:27 -764.780801 0.0000 BFGS: 1273 11:46:27 -764.780801 0.0000 BFGS: 1274 11:46:28 -764.780801 0.0000 BFGS: 1275 11:46:30 -764.780801 0.0000 BFGS: 1276 11:46:31 -764.780801 0.0000 BFGS: 1277 11:46:32 -764.780801 0.0000 BFGS: 1278 11:46:33 -764.780801 0.0000 BFGS: 1279 11:46:34 -764.780801 0.0000 BFGS: 1280 11:46:34 -764.780801 0.0000 BFGS: 1281 11:46:35 -764.780801 0.0000 BFGS: 1282 11:46:36 -764.780801 0.0000 BFGS: 1283 11:46:38 -764.780801 0.0000 BFGS: 1284 11:46:38 -764.780801 0.0000 BFGS: 1285 11:46:39 -764.780801 0.0000 BFGS: 1286 11:46:39 -764.780801 0.0000 BFGS: 1287 11:46:41 -764.780801 0.0000 BFGS: 1288 11:46:42 -764.780801 0.0000 BFGS: 1289 11:46:43 -764.780801 0.0000 BFGS: 1290 11:46:44 -764.780801 0.0000 BFGS: 1291 11:46:45 -764.780801 0.0000 BFGS: 1292 11:46:45 -764.780801 0.0000 BFGS: 1293 11:46:47 -764.780801 0.0000 BFGS: 1294 11:46:48 -764.780801 0.0000 BFGS: 1295 11:46:48 -764.780801 0.0000 BFGS: 1296 11:46:49 -764.780801 0.0000 BFGS: 1297 11:46:49 -764.780801 0.0000 BFGS: 1298 11:46:50 -764.780801 0.0000 BFGS: 1299 11:46:51 -764.780801 0.0000 BFGS: 1300 11:46:52 -764.780801 0.0000 BFGS: 1301 11:46:53 -764.780801 0.0000 BFGS: 1302 11:46:54 -764.780801 0.0000 BFGS: 1303 11:46:55 -764.780801 0.0000 BFGS: 1304 11:46:56 -764.780801 0.0000 BFGS: 1305 11:46:57 -764.780801 0.0000 BFGS: 1306 11:46:59 -764.780801 0.0000 BFGS: 1307 11:46:59 -764.780801 0.0000 BFGS: 1308 11:47:00 -764.780801 0.0000 BFGS: 1309 11:47:01 -764.780801 0.0000 BFGS: 1310 11:47:01 -764.780801 0.0000 Minimization converged after 1310 steps. Maximum force component: 9.660827214813886e-09 eV/Angstrom Maximum stress component: 7.266374467939191e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'O', 'O', 'O', 'O'] basis = [[0.57835951 0.95506905 0.79571394] [0.57835951 0.04493095 0.29571394] [0.46163467 0.90086073 0.10407637] [0.46163467 0.09913927 0.60407637] [0.53372697 0.51944387 0.56803021] [0.53372697 0.48055613 0.06803021] [0.16174268 0.62216728 0.61870739] [0.16174268 0.37783272 0.11870739] [0.70300257 0.62216728 0.61870739] [0.70300257 0.37783272 0.11870739] [0.82827948 0.73443645 0.67075396] [0.82827948 0.26556355 0.17075396] [0.77441583 0.69316566 0.94768578] [0.77441583 0.30683434 0.44768578] [0.81006336 0.78395829 0.42986202] [0.81006336 0.21604171 0.92986202] [0.55850906 0.45269963 0.80563917] [0.55850906 0.54730037 0.30563917]] cellpar = Cell([[0.9397809329992596, -2.909524340523538e-17, 0.9922345319529249], [6.148001371882523e-18, 4.428302890489433, -2.293231176245992e-17], [-0.01897996352346822, 8.591871084024031e-17, 3.78264616260702]]) forces = [[ 5.69116210e-09 9.53577431e-10 -8.58132086e-09] [ 5.69116210e-09 -9.53577431e-10 -8.58132086e-09] [-1.79135271e-09 3.23965219e-09 9.53297705e-09] [-1.79135271e-09 -3.23965219e-09 9.53297705e-09] [ 2.20685747e-09 -3.88104824e-09 -2.10814516e-09] [ 2.20685747e-09 3.88104824e-09 -2.10814516e-09] [-5.39810115e-09 -6.77227072e-09 -8.52394033e-10] [-5.39810115e-09 6.77227072e-09 -8.52394033e-10] [-2.27484420e-11 -2.60324210e-10 -2.97872163e-09] [-2.27484420e-11 2.60324210e-10 -2.97872163e-09] [-2.61103685e-09 9.66082721e-09 3.40229959e-09] [-2.61103685e-09 -9.66082721e-09 3.40229959e-09] [-9.24025325e-10 -6.56612284e-09 -2.66768786e-09] [-9.24025325e-10 6.56612284e-09 -2.66768786e-09] [-3.90151241e-09 -3.66076706e-09 1.88716633e-09] [-3.90151241e-09 3.66076706e-09 1.88716633e-09] [ 6.75078257e-09 1.18540066e-09 2.36584615e-09] [ 6.75078257e-09 -1.18540066e-09 2.36584615e-09]] stress = [-1.98174573e-10 -7.26637447e-10 7.14908924e-10 -1.65436005e-27 4.25739497e-10 -2.26605732e-26] energy per atom = -42.487822293908955 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB5CD2_mP18_7_a_5a_a_2a, while relaxed is AB5CD2_oP18_26_b_2abc_a_ab. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.