... ... H 18.02696 -5.79382 10.21991 end driver maxiter 100 loose end basis spherical * library 6-31G* end dft maxiter 500 xc b3lyp mult 1 disp vdw 3 smear convergence ncydp 0 damp 45 dampon 1d99 dampoff 1d-4 vectors input atomic output b3lyp0.movecs end set quickguess t task dft optimize