$contrl scftyp=RHF runtyp=optimize icharg=0 mult=1 coord=cart $end $system timlim=16660 mwords=20 $end $statpt nstep=350 HESS=calc PURIFY=.TRUE. hssend=.true. $end $basis gbasis=n31 ngauss=6 $end $guess guess=huckel $end $data malonaldehyde C1 C 6.0 0.551300 -0.156677 -0.076981 O 8.0 -0.838669 0.073914 0.107605 H 1.0 1.042236 0.839935 -0.082809 H 1.0 0.667328 -0.622894 -1.078705 H 1.0 0.900848 -0.726929 0.810120 H 1.0 -1.257858 -0.769653 0.112671 $end