***,C3NH, CASPT3(8,8)/aug-cc-pVTZ calculation between S0 and Sigma(-) states memory,1000,m file,2,c3nh_cas8_avtz_stv2.wfu GEOMTYP=xyz BOHR GEOMETRY={ C 0.00000000 0.00000000 -3.59120182 C 0.00000000 0.00000000 -1.30693904 C 0.00000000 0.00000000 1.28880240 N 0.00000000 0.00000000 3.48692211 H 0.00000000 0.00000000 -5.59619886} BASIS=AVTZ INT {MULTI occ,9,4,4,0 closed,9,0,0,0 pspace,1.0 wf,26,1,0 wf,26,4,0 expec2,lzz canonical print,orbitals,civector} {RS3,shift=0.3 wf,26,1,0} {RS3,shift=0.3 wf,26,4,0} {RS3,shift=0.3,ipea=0.25 wf,26,1,0} {RS3,shift=0.3,ipea=0.25 wf,26,4,0} ---