***,cn r=2.2 !define bond length geometry={c;n,c,r} {rhf;occ,5,1,1;wf,13,1,1; !RHF calculation for sigma state orbital,2100.2} !save orbitals to record 2100.2 (default) {multi;occ,6,2,2;closed,2; !Define active and inactive orbitals start,2100.2; !Start with RHF orbitals from above save,ref=4000.2 !Save configuration weights for CI in record 4000.2 wf,13,1,1;state,2;wf,13,2,1;wf,13,3,1;!Define the four states natorb,ci,print; !Print natural orbitals and associated ci-coefficients tran,lz !Compute matrix elements over LZ expec2,lzz} !compute expectation values for LZZ