AMS 2024.105 r241119 2024-11-19 2025-10-20T07:55:20.000 SINGLE POINT DFT PBEc PBEx PBEc PBEx PBEc PBEx PBEc PBEx 823.438617 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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 0 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 0 823.438617 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152.833230 152.947930 155.341577 155.372012 155.976404 156.163673 184.365823 193.485846 193.528338 195.594418 196.652713 196.660492 199.541890 200.802789 200.858240 202.934759 203.003575 203.285833 211.835873 212.212007 212.223176 212.598543 212.996314 213.020802 213.071831 213.439690 213.456964 214.118653 214.535639 214.566574 214.889313 215.121691 215.130929 215.998485 216.105410 216.153009 220.490157 220.544335 220.616878 222.108956 222.134087 222.211779 223.326783 223.363667 223.897219 267.110158 267.537794 267.579277 290.385213 325.438839 325.490119 325.530122 343.049205 343.892920 343.949714 344.069627 346.503517 347.007937 347.029492 348.024941 348.077671 400.779988 537.799554 538.003788 541.603844 1146.349608 1164.491002 1164.574188 1387.458212 1387.543946 1390.194403 1393.379258 1393.457650 1506.962487 1507.590719 1507.724303 1515.088948 1518.594018 1518.786077 1525.327126 1525.527325 1526.607935 1549.300309 1550.688715 1550.740988 1551.970159 1553.010199 1553.133304 1553.175148 1556.046765 1556.097527 1558.097386 1560.646617 1560.832777 1560.915757 1562.371172 1562.454397 1567.261172 1567.411101 1567.471776 1589.244109 1589.415205 1589.701676 1592.422098 1592.528296 1593.171322 1597.767693 1597.956576 1599.199388 1808.021490 1976.069466 1976.117736 1976.265311 4566.828196 4567.146457 4567.819632 5787.075356 10724.346149 10762.272222 10762.451609 26625.891968 106564.527198 106629.542531 106629.848490 164651.231064 720041.052482 A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 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H H H C H H H C H H H C H H H C C H H H C H H H C H H H C H H H C H H H C H H H C C H H H C H H H C H H H C H H H C H H H C H H H C H H H Cl 1.0624 1.6010 1.6029 1.6041 -0.8229 -0.8229 -0.8240 0.5561 -0.1924 -0.2099 -0.1212 -0.4378 -0.4513 -0.4441 -0.4383 -0.4527 0.5623 -0.0985 -0.2083 -0.1833 0.5528 -0.0683 -0.2158 -0.1788 -0.4431 0.5600 -0.1839 -0.0963 -0.2077 0.5545 -0.1192 -0.2067 -0.1828 0.5545 -0.0681 -0.2165 -0.1790 -0.4386 0.5552 -0.1199 -0.2065 -0.1826 0.5706 -0.1929 -0.2101 -0.1429 0.5677 -0.1754 -0.2019 -0.1678 0.5564 -0.1232 -0.1918 -0.2096 0.5561 -0.1921 -0.2098 -0.1203 0.5566 -0.2071 -0.1826 -0.1204 0.5613 -0.0985 -0.2082 -0.1837 0.5707 -0.1765 -0.2059 -0.1674 -0.4425 0.5692 -0.1750 -0.2023 -0.1685 0.5717 -0.1769 -0.2062 -0.1679 0.5519 -0.0676 -0.2159 -0.1793 0.5746 -0.1715 -0.2075 -0.1694 0.5692 -0.1929 -0.2098 -0.1423 0.5713 -0.1676 -0.1763 -0.2061 -0.4519 0.5767 -0.1720 -0.2078 -0.1700 0.5698 -0.1930 -0.2102 -0.1419 0.5685 -0.1751 -0.2026 -0.1678 0.5748 -0.1720 -0.2074 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