AMS 2024.105 r241119 2024-11-19 2025-07-29T14:56:23.000 SINGLE POINT DFT PBEc PBEx PBEc PBEx PBEc PBEx PBEc PBEx 1190.814929 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Unrestricted Unrestricted DFT PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) DFT PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) DFT PW92 == Not Default == UNrestricted UNrestricted Point Charge Nuclei Frozen Orbital(s) System Atoms @include together.xyz end end Task SinglePoint Engine ADF SCF Iterations 500 ADIIS THRESH1 0.001 THRESH2 0.00001 end end fragments smallfragment smallfragment.results/adf.rkf largefragment largefragment.results/adf.rkf end ETSNOCV end AtomicChargesTypeForAMS CM5 basis type TZP core none CreateOutput Yes end Unrestricted yes SpinPolarization 2 unrestrictedfragments relativity level scalar formalism ZORA end xc GGA PBE Dispersion Grimme3 end aomat2file Yes beckegrid quality good end save TAPE15 TAPE10 symmetry nosym EndEngine NOSYM 0 2 1190.814929 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45.980094 46.011936 46.139318 46.187078 46.282885 46.404143 46.575405 46.601706 46.634481 46.748917 46.847731 46.951411 47.003608 47.076102 47.134578 47.254232 47.313139 47.443340 47.514896 47.618890 47.744424 47.829901 47.902742 47.976760 48.072600 48.126133 48.204096 48.326132 48.392866 48.517394 48.579795 48.727446 48.786208 48.829997 49.029347 49.086131 49.143833 49.193638 49.312697 49.347494 49.481498 49.525013 49.590093 49.599043 49.741599 49.936189 50.063427 50.155854 50.212695 50.269385 50.392139 50.450379 50.583326 50.681298 50.747466 50.810527 50.965281 51.060251 51.123788 51.174792 51.267558 51.333668 51.403585 51.557902 51.718288 51.753560 51.831734 51.885170 51.965344 52.025408 52.052382 52.121973 52.134845 52.283962 52.368614 52.455125 52.582908 52.614976 52.797299 52.858491 52.974001 53.083794 53.139140 53.334794 53.379301 53.522476 53.569869 53.625314 53.800440 53.860399 53.996289 54.072305 54.138449 54.215870 54.324728 54.348666 54.449406 54.527627 54.723028 54.790785 54.888331 54.940823 55.143759 55.349530 55.412601 55.451509 55.518826 55.663200 55.741875 55.794320 55.973944 56.029042 56.031594 56.152190 56.201976 56.261557 56.348871 56.423926 56.580597 56.628199 56.778558 56.787258 56.876943 56.921678 57.003108 57.118278 57.291785 57.389183 57.448344 57.543888 57.637197 57.729126 57.802886 57.828659 57.879021 57.963570 57.986623 58.149844 58.194809 58.274814 58.349419 58.414082 58.500389 58.521962 58.636621 58.723249 58.812351 58.913918 59.083082 59.126483 59.137106 59.221183 59.378931 59.409209 59.459137 59.505801 59.563489 59.658295 59.736220 59.875479 59.903772 59.980901 60.116567 60.193612 60.320394 60.374908 60.417158 60.452262 60.527550 60.625052 60.657694 60.748257 60.885403 60.930836 61.020548 61.106150 61.189633 61.228918 61.367641 61.385462 61.546923 61.697337 61.719411 61.797772 61.934447 62.019880 62.059395 62.163951 62.243725 62.322529 62.366328 62.439077 62.538346 62.604322 62.721555 62.873540 62.965164 63.062044 63.230298 63.294303 63.359976 63.438462 63.597835 63.696919 63.890308 63.981023 64.064140 64.113658 64.186996 64.287301 64.366686 64.493717 64.582542 64.697944 64.928792 64.983352 65.049061 65.185296 65.332173 65.372079 65.576450 65.676138 65.747289 65.897738 66.012595 66.100525 66.325358 66.397125 66.513511 66.611992 66.737717 66.941273 66.980480 67.078020 67.249663 67.445922 67.496694 67.604620 67.732736 67.830704 67.887607 67.931112 68.202699 68.279925 68.517858 68.583261 68.650529 68.675920 68.828531 68.979325 68.991963 69.088501 69.166797 69.347584 69.395121 69.480622 69.544036 69.686197 69.778604 69.844850 69.938507 70.009030 70.182474 70.275203 70.332612 70.455706 70.555472 70.669958 70.714150 70.782322 70.841068 70.955167 71.035998 71.140900 71.242936 71.272750 71.407536 71.470617 71.550214 71.699802 71.865933 71.954655 72.006173 72.066921 72.156516 72.324633 72.416027 72.502961 72.582084 72.698644 72.748824 72.863227 72.906886 72.983773 73.081313 73.274907 73.361667 73.488003 73.630264 73.712941 73.834568 73.901427 74.021649 74.211632 74.335621 74.458483 74.695072 74.807967 74.895657 75.081617 75.298622 75.392810 75.427915 75.652992 75.752437 75.829454 75.926524 76.013800 76.236100 76.540303 76.661206 76.695258 76.798365 76.944340 77.127575 77.182492 77.340858 77.379639 77.543387 77.611665 77.752513 77.969932 78.139654 78.316607 78.513059 78.556060 78.730290 78.825779 78.907605 79.179025 79.202178 79.461173 79.662255 79.759930 79.770411 79.847952 79.974587 80.260670 80.445699 80.571600 80.788247 81.021782 81.187797 81.202559 81.562631 81.754815 81.875832 82.022194 82.060809 82.408050 82.525415 82.666019 82.879476 83.068744 83.087565 83.232580 83.475795 83.626678 83.712190 83.903943 84.120436 84.181465 84.320695 84.531826 84.729968 84.771854 84.984085 85.103039 85.218966 85.577655 85.673422 85.842316 86.214200 86.376035 86.596028 86.945751 87.161827 87.340741 87.525090 88.013588 88.136396 88.408022 88.562103 88.758946 89.280573 89.300871 89.466332 89.649770 90.010442 90.119569 90.244767 90.599690 90.660007 90.930811 91.395326 91.509458 91.640910 91.985472 92.042882 92.117164 92.542095 92.805942 92.913450 93.280424 93.389039 93.752717 94.000619 94.502942 95.114970 95.261822 95.618991 95.929505 96.149074 96.266356 96.639696 96.836846 97.065926 97.258000 97.470231 98.052904 98.407427 98.880603 99.118290 99.388527 99.661889 99.901800 100.018862 100.302519 100.960342 101.184775 101.495687 101.608266 101.897211 101.984727 102.301947 102.945512 103.289314 103.621798 103.767160 103.833655 104.172533 104.633663 104.785495 105.058898 105.114440 105.415695 105.731483 105.989814 106.146799 106.316361 106.731256 107.003818 107.238160 107.450426 107.751517 107.931796 108.104914 108.144968 108.527812 108.645969 109.092392 109.420628 109.529899 109.903822 110.210785 110.347718 110.543482 110.665839 111.290902 111.463552 111.943509 112.217260 112.344840 113.188434 113.663186 114.151030 114.256003 114.605284 114.958608 115.192587 115.523861 115.697427 115.922674 116.186201 116.260444 116.376396 116.757750 116.805399 117.250529 117.303201 117.460884 117.601679 117.677447 117.805285 117.929310 118.054681 118.119394 118.270754 118.496264 118.741351 118.990631 119.095148 119.208951 119.374370 119.575509 119.681998 119.867308 120.023297 120.123363 120.358925 120.443577 120.487265 120.533039 120.621118 120.896368 121.039121 121.101374 121.312475 121.395157 121.497486 121.576126 121.590319 121.797298 122.078806 122.123773 122.320024 122.438916 122.540709 122.658812 122.825067 123.019172 123.166701 123.336532 123.371642 123.512390 123.542915 123.657425 123.755717 123.864038 124.025303 124.214339 124.278529 124.536128 124.601736 124.802183 124.994687 125.362435 125.512604 125.619186 125.809545 126.042630 126.084175 127.055597 127.140568 127.461628 127.766409 127.937507 128.011751 128.335504 128.353913 129.052876 129.142772 129.526444 129.584292 129.870664 130.000449 130.108956 130.267634 130.535738 130.654753 130.730658 130.943929 131.148828 131.289102 131.588972 132.050942 132.476825 132.594945 132.786403 132.843770 133.283620 133.347961 133.548626 134.213458 134.599148 135.122737 135.166394 135.535078 136.149381 136.570877 137.652715 137.886979 138.519460 138.827640 139.272782 139.582912 139.989215 140.305071 141.270846 142.262305 142.549186 142.839462 143.404513 143.927820 144.610590 145.709142 146.077148 146.552409 146.986060 147.503222 148.185132 149.392634 153.696868 153.978675 154.160062 154.576409 154.972219 155.488011 156.153411 156.400541 156.659585 157.553938 158.678036 158.863991 161.300102 162.067810 163.085989 163.236369 163.813504 164.249439 164.503289 165.161134 165.687799 172.124761 174.948121 176.110254 177.472558 186.909206 196.399212 197.318985 197.680347 198.214541 198.691123 199.113020 200.504770 200.656374 202.517030 204.053482 205.459044 205.973884 206.582126 206.827928 207.374333 211.026575 212.236500 212.527577 213.307770 213.666392 213.890999 213.989461 214.374148 214.444327 214.904849 215.598041 216.233640 217.267962 217.472281 217.993195 218.440641 218.970030 219.738246 221.324608 221.963582 223.089168 224.102525 224.807731 225.135806 226.324764 226.623595 226.778399 227.166656 228.560728 228.742115 229.086428 231.182262 245.028905 259.189523 264.796517 265.001812 265.851956 270.494844 272.207123 272.739514 272.926979 273.925294 275.774698 277.133515 277.701107 277.941933 323.661076 325.123270 326.303183 334.883506 337.556045 339.111385 342.310876 342.888759 343.550729 347.465502 348.607044 349.116216 586.852444 587.340886 588.032146 588.208306 589.642172 589.715503 591.882756 670.360204 670.931544 673.592202 675.940627 677.050791 905.932198 912.789078 914.600297 1318.645399 1477.955617 1498.418539 1500.800679 1501.954360 1504.447427 1507.216140 1509.245367 1512.671852 1513.773436 1518.349157 1522.310788 1527.245600 1528.483919 1528.648905 1530.723863 1532.638198 1546.336227 1548.779366 1555.561613 1557.846936 1558.624470 1558.975806 1559.364275 1559.763469 1563.176260 1563.360597 1566.764557 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B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B 1.5839 1.5828 1.5403 1.5406 0.5530 0.5527 1.5393 1.5396 0.5856 0.5852 1.5398 1.5449 0.5256 0.5259 0.5145 0.5145 1.5412 1.5409 0.5742 0.5743 1.5382 1.5385 0.5674 0.5669 1.5429 1.5427 0.5695 0.5696 6.3040 6.1638 2.3824 2.3810 2.3733 2.3731 2.3869 2.3864 1.8386 1.8447 1.8427 1.8444 1.8403 1.8463 1.7665 1.7665 1.7679 1.7679 1.7824 1.7823 1.7674 1.7675 1.7670 1.7671 1.7834 1.7834 1.7658 1.7659 1.5942 1.5942 1.7666 1.7666 1.4762 1.4758 0.4591 0.4593 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