%chk=CuCO1.chk %mem=1400MW %nproc=4 #p opt b3lyp/lanl2dz nosymm geom=connectivity pop=(nboread,savenbos) CuCO1 0 2 Cu -1.15727233 4.55429741 -3.36097668 C -0.48634333 3.37902641 -1.94432168 O 0.22827467 2.44745341 -1.79867768 1 2 1.0 2 3 2.0 3 $nbo bndidx $end