occ=8,3,3,1/8,3,3,0 calc=CCSD(T) mult=2 symm=4 basis=cc-pvqz mem=90000MB scftype=rohf rohftype=semicanonical scfmaxit=200 ccmaxit=300 geom=xyz 2 UCCSD(T)/CC-PVTZ ENERGY=-980.87491045 V 0.0000000000 0.0000000000 -0.0103419222 C 0.0000000000 0.0000000000 1.6153419222