psi:( label = "cc-pVTZ SCF H2" jobtype = sp wfn = scf maxiter = 80 reference = twocon basis = "cc-pVTZ" multp = 3 charge = 2 socc = ( 1 0 1 0 0 0 0 0) docc = (0 0 0 0 0 0 0 0) subgroup = c2v unique_axis = x freeze_core = no units = bohr geometry = ( ( H 0 0 -0.37 ) ( H 0 0 0.37 ) ) origin = (0.0 0.0 0.0) )