start cl-cl title "Cl2F, cc-pVDZ basis, SCF optimized geometry" memory stack 900 mb heap 200 mb global 4300 mb geometry #noautosym symmetry c2v Cl 0. -4.0000 0.5582 Cl 0. 4.0000 0.5582 end basis Cl library cc-pVDZ end SCF triplet ROHF END TCE SCF CCSDT END TASK TCE ENERGY