AMS 2024.105 r241119 2024-11-19 2025-08-25T15:35:22.000 SINGLE POINT DFT PBEc PBEx PBEc PBEx PBEc PBEx PBEc PBEx 879.524540 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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 0 879.524540 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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 1.5232 1.5232 0.5599 0.5599 0.5428 0.5428 1.5882 1.5882 1.5397 1.5397 0.5725 0.5725 1.5423 1.5423 0.5693 0.5693 1.5413 1.5413 0.5703 0.5703 1.5425 1.5425 0.5789 0.5789 1.5472 1.5472 0.5520 0.5520 5.1037 5.1037 2.5542 2.5542 1.8452 1.8452 2.5538 2.5538 1.8432 1.8432 1.8450 1.8450 1.6612 1.6612 1.4290 1.4290 0.5039 0.5039 0.5647 0.5647 0.5552 0.5552 1.4294 1.4294 0.5459 0.5459 0.5630 0.5630 0.5084 0.5084 1.4239 1.4239 0.5423 0.5423 0.5627 0.5627 0.5440 0.5440 1.6623 1.6623 1.4281 1.4281 0.5029 0.5029 0.5645 0.5645 0.5535 0.5535 1.4239 1.4239 0.5414 0.5414 0.5620 0.5620 0.5450 0.5450 1.4350 1.4350 0.5504 0.5504 0.5662 0.5662 0.4900 0.4900 1.6616 1.6616 1.4288 1.4288 0.5101 0.5101 0.5645 0.5645 0.5546 0.5546 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