***, Diboran Z-Matrix gthresh,energy=1.d-10,thrgrad=1.d-10 basis=sto-3g r1=0.9023299 ang r2=0.9722889 ang r3=1.1540618 ang a1=118.723 degree geometry={ Q1 B1,Q1,r1 H1,Q1,r2,B1,90 B2,Q1,r1,H1,90,B1,180 H2,Q1,r2,B1,90,H1,180 H3,B1,r3,Q1,a1,H1,90 H4,B1,r3,Q1,a1,H1,-90 H5,B2,r3,Q1,a1,H1,90 H6,B2,r3,Q1,a1,H1,-90} hf optg,gradient=1.d-4 {frequencies,coord=nosym thermo,sym=d2h print,thermo} {frequencies,coord=sym,new thermo,sym=d2h print,thermo}