basis=cc-pvtz mult=6 symm=1 scfdamp=0.1 occ=10,3,3,1/8,2,2,0 scftype=rohf rohftype=semicanonical calc=CCSD(T) mem=54000MB geom=xyz 2 optimized structure Cr 0.0000000000 0.0000000000 -0.0167749442 B 0.0000000000 0.0000000000 2.1767749442