AMS 2024.105 r241119 2024-11-19 2025-10-31T10:38:14.000 SINGLE POINT DFT PBEc PBEx PBEc PBEx PBEc PBEx PBEc PBEx 1132.713356 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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.coords 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 1132.713356 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276.884698 278.535432 321.619678 323.193109 326.275740 333.089110 337.031225 338.164529 341.043057 343.089895 343.232154 347.588908 347.710300 349.424580 395.002818 545.743922 548.061805 548.244849 585.580033 586.044129 586.954829 587.578179 587.855879 588.287889 591.782125 666.760601 666.984888 671.304280 674.675541 676.203413 903.577333 911.768483 912.695550 1314.447944 1498.070642 1498.887350 1501.235001 1502.062315 1502.902808 1506.805616 1508.559772 1509.901419 1512.128660 1520.110197 1523.811508 1525.301417 1526.336737 1529.531119 1535.660706 1555.283254 1555.896936 1556.068541 1557.091184 1558.582101 1559.039483 1562.638688 1563.260294 1565.953385 1567.903724 1569.912012 1574.566019 1574.780161 1577.739994 1578.340237 1589.390956 1590.704221 1592.249422 1594.475892 1598.180253 1598.445011 1599.704692 1602.718368 1604.589952 1607.957435 1609.038455 1613.488274 1965.886915 1968.879803 1976.132545 1984.413879 1993.014389 1995.751468 1996.409508 1999.560164 2003.383873 2010.962707 2012.247549 2018.627104 4559.461920 4566.180836 4576.491890 4809.782401 4824.048358 4825.522695 5368.932927 5369.547314 5375.806086 5382.036324 5384.333081 5768.031530 29411.892906 41860.388984 41888.876608 41892.134074 151597.566883 299374.310440 299402.893361 299406.159313 453344.144020 1287070.123305 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 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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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 B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B 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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 6.2705 6.1274 2.3742 2.3731 2.3757 2.3739 2.3799 2.3791 1.8365 1.8435 1.8339 1.8410 1.8389 1.8419 1.7690 1.7691 1.7638 1.7640 1.7854 1.7854 1.7572 1.7573 1.7836 1.7836 1.7646 1.7647 1.7865 1.7865 1.4721 1.4719 1.7680 1.7681 1.7688 1.7689 1.4654 1.4654 1.5969 1.5969 1.4305 1.4305 1.5984 1.5984 1.4698 1.4697 1.4316 1.4313 1.4260 1.4256 1.4739 1.4739 1.5946 1.5945 1.4357 1.4357 1.4740 1.4737 1.4317 1.4317 1.4358 1.4353 1.4758 1.4757 1.4698 1.4697 1.4696 1.4696 1.5957 1.5957 1.4315 1.4315 1.4657 1.4656 1.5992 1.5992 1.4279 1.4275 1.4330 1.4328 1.5929 1.5929 1.4694 1.4693 1.4316 1.4316 1.4328 1.4325 1.5143 1.5140 1.4363 1.4362 1.4323 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