Basis Core Large Type TZP end Geometry end NumericalQuality Good Relativistic Scalar ZORA SOLVATION Surf Delley Solv name=Water cav0=0.0 cav1=0.0067639 Charged method=CONJ C-Mat POT SCF VAR ALL CSMRSP Radii H=1.30 O=1.72 Mo=1.992 SubEnd end XC Hybrid PBE0 end atoms 1 O -0.814850 1.312209 2.250045 2 H -1.586055 1.312209 1.659285 3 H -0.043645 1.312209 1.659285 4 H -0.730047 0.447352 2.658002 end charge 1