AMS Ag and Au 2024.101 r121099 2024-04-19 2024-06-25T13:57:47.000 SINGLE POINT DFT TPSSh == Not Default == TZP TZP TZP TZP 78.013934 AuxInfo=1/0/N:3;4;2;1;5;6;7;8;9;10/rA:10nS0O0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;/rC:.2841,.3801,0;-1.0759,1.0504,0;.2518,-.7991,1.334;.2518,-.7991,-1.334;1.1747,-1.3968,1.2977;1.1747,-1.3968,-1.2977;.2151,-.2268,2.2709;.2151,-.2268,-2.2709;-.6399,-1.4352,1.2254;-.6399,-1.4352,-1.2254; VWN Restricted Restricted 0.00000 1.0E-08 1000 conjugate-gradient 46.70000 3.04000 1 3 382.25680302 607.49405983 DMSO Sulphur TZP Oxygen TZP Carbon TZP Hydrogen TZP DFT Restricted Restricted Point Charge Nuclei Frozen Orbital(s) System GeometryFile dmso.xyz Charge 0 end Task SinglePoint Engine ADF title Ag and Au basis type TZP core none end xc MetaHybrid TPSSh Dispersion Grimme4 end relativity level scalar formalism ZORA end Solvation solv name=dmso end EndEngine C(S) 0 78.013934 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