$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 0.898209 -0.564728 0.118851 O 8.0 1.176575 -1.846786 0.664703 C 6.0 -0.585556 -0.314072 0.285675 C 6.0 -0.937607 1.053024 -0.285812 H 1.0 1.144196 -0.618210 -0.963226 H 1.0 1.467500 0.171188 0.725906 H 1.0 2.027313 -1.794815 1.065704 H 1.0 -0.845871 -0.340958 1.367447 H 1.0 -1.156769 -1.100113 -0.257080 H 1.0 -2.027328 1.245941 -0.167404 H 1.0 -0.678192 1.091721 -1.367447 H 1.0 -0.368942 1.846802 0.248306 $end