%nprocshared=8 %mem=12GB %Chk=BB-1212.chk #P CASSCF(12,12,nroot=1)/gen opt pop=NOAB density=current output=wfn scf(conver=10,maxcycles=1024) Title Card Required -2 1 B 0.000000 0.000000 0.0 B 0.000000 0.000000 1.62381 B 0 S 5 1.00 839.31830086 -0.55929201074D-02 126.26464843 -0.41565520771D-01 28.620600763 -0.18299816983 7.8793722710 -0.46540391866 2.4088857172 -0.44173884791 S 1 1.00 0.25105109036 1.0000000 S 1 1.00 0.83648866069D-01 1.0000000 S 1 1.00 0.42351565332D-01 1.0000000 P 3 1.00 6.0332223619 -0.35603672456D-01 1.2499157866 -0.19895775769 0.33871676350 -0.50850202618 P 1 1.00 0.96415632351D-01 1.0000000 D 1 1.00 0.5000000 1.0000000 D 1 1.00 0.74392443101D-01 1.0000000 **** BB-1212.wfn --Link1-- %Chk=BB-1212.chk # Guess=(Save,Only,NaturalOrbitals) Geom=AllCheck ChkBasis