$CONTRL SCFTYP=RHF runtyp=optimize COORD=cart icharg=0 mult=1 EXETYP=run $END $STATPT OPTTOL=1E-4 NSTEP=100 $END $SYSTEM TIMLIM=30000 MEMORY=150000000 $END $BASIS GBASIS=PM3 $END $GUESS GUESS=huckel $END $DATA Toluene C1 C 6.0 8.7191000000 -7.8949000000 -0.0217000000 C 6.0 8.6844000000 -9.2800000000 -0.0546000000 C 6.0 7.5369000000 -7.1717000000 -0.0086000000 C 6.0 7.4671000000 -9.9420000000 -0.0744000000 C 6.0 6.3197000000 -7.8338000000 -0.0283000000 C 6.0 6.2848000000 -9.2189000000 -0.0612000000 C 6.0 10.0451000000 -7.1737000000 0.0000000000 H 1.0 9.6323000000 -9.8594000000 -0.0652000000 H 1.0 7.5651000000 -6.0614000000 0.0177000000 H 1.0 7.4390000000 -11.0523000000 -0.1008000000 H 1.0 5.3719000000 -7.2543000000 -0.0178000000 H 1.0 5.3089000000 -9.7497000000 -0.0770000000 H 1.0 10.3833000000 -6.9897000000 -1.0423000000 H 1.0 9.9298000000 -6.2031000000 0.5285000000 H 1.0 10.7972000000 -7.7979000000 0.5285000000 $END