***,h2o properties geometry={o;h1,o,r;h2,o,r,h1,theta} !Z-matrix geometry input r=1 ang !bond length theta=104 !bond angle hf !do scf calculation {property !call property program orbital !read scf orbitals density !read scf density matrix dm !compute dipole moments and print orbital contributions qm} !compute quadrupole moments and print orbital contributions {multi;wf;state,2;dm !do full-valence CASSCF natorb,state=1.1 !compute natural orbitals for state 1.1 natorb,state=2.1} !compute natural orbitals for state 2.1 {property !call property program orbital,state=1.1 !read casscf natural orbitals for state 1.1 density,state=1.1 !read casscf density matrix for state 1.1 dm !compute dipole moments and print orbital contributions qm} !compute quadrupole moments and print orbital contributions {property !call property program orbital,state=2.1 !read casscf natural orbitals for state 2.1 density,state=2.1 !read casscf density matrix for state 2.1 dm !compute dipole moments and print orbital contributions qm} !compute quadrupole moments and print orbital contributions