***,h2o scf (C2v) file,1,h2o.int,new file,2,h2o.wfu,new theta=104 !set geometry parameters basis={ !define basis sp,o,dz;c;d,o,1d !DZP basis for O s,h,dz;c;p,h,1p !DZP basis for H } symmetry,x,y geometry={ o h,,1.4,,r(i) h,,-1.4,,r(i)} r=[1.85,1.90] do i=1,#r {hf;occ,3,1,1; !closed-shell scf expec,qm} e(i)=energy de(i)=(e(i)-e(1))*tokcal dip(i)=dmz(1) quadx(i)=qmxx(1) quady(i)=qmyy(1) quadz(i)=qmzz(1) enddo {table,e,dip,quadx,quady,quadz,de save,h2o.tab title,Using defaults head,energy,'dipole moment','quadrupole z' } {table,e,dip,quadx,quady,quadz,de save,h2o.tab ftyp,f,d,f,d,f,f digits,8,4,4,4,4,2 title,Using ftyp=f,d,f,d,f,f and digits=8,4,4,4,4,2 head,energy,'dipole moment','quadrupole z' } {table,e,dip,quadx,quady,quadz,de save,h2o.tab format,(5x,f14.8,f10.4,2x,f9.4,2x,2f12.3,5x,f9.2) title,Using explicit format=(5x,f14.8,f10.4,2x,f9.4,2x,2f12.3,5x,f9.2) head,energy,'dipole moment','quadrupole z' } ---