r1=1.85,r2=1.85,theta=104 !set geometry parameters geometry={O; !z-matrix geometry input H1,O,r1; H2,O,r2,H1,theta} basis=vdz {hf !scf using c2v symmetry orbital,2100.2} !save on record 2100.2 symmetry,x {hf start,2100.2 !start with previous orbitals from c2v symmetry orbital,2101.2} !save new orbitals geometry={O; ! geometry has to be respecified so that H1,O,r1; ! H1 and H2 can be retagged as symmetry related H2,O,r2,H1,theta} symmetry,x,y {hf start,2101.2 !start with orbitals from cs symmetry orbital,2102.2} !save new orbitals