1 $CONTRL RUNTYP=ENERGY SCFTYP=RHF DFTTYP=BP86 NPRINT=3 DFTD=.T. $END 2 $BASIS GBASIS=STO NGAUSS=3 $END 3 $GUESS GUESS=HUCKEL $END 4 $DFTD VERSN=3 $END 5 $DATA 6divinylbenzene 7c1 8 C 6.0 0.27867948 -1.36683162 0.00000000 9 C 6.0 1.32303041 -0.44173575 0.00000000 10 C 6.0 1.04434506 0.92484978 0.00000000 11 C 6.0 -0.27867948 1.36683162 0.00000000 12 C 6.0 -1.32303041 0.44173575 0.00000000 13 C 6.0 -1.04434506 -0.92484978 0.00000000 14 H 1.0 2.36595443 -0.79037726 0.00000000 15 H 1.0 1.86746094 1.65407997 0.00000000 16 H 1.0 -2.36595443 0.79037726 0.00000000 17 H 1.0 -1.86746094 -1.65407997 0.00000000 18 C 6.0 -0.58659169 2.87589931 0.00000000 19 C 6.0 0.36350188 3.80076420 0.00000000 20 H 1.0 -1.65647768 3.12394312 0.00000000 21 H 1.0 0.14429560 4.87693235 0.00000000 22 H 1.0 1.43338788 3.55272039 0.00000000 23 C 6.0 0.58659169 -2.87589931 0.00000000 24 C 6.0 -0.36350188 -3.80076420 0.00000000 25 H 1.0 1.65647768 -3.12394312 0.00000000 26 H 1.0 -0.14429560 -4.87693235 0.00000000 27 H 1.0 -1.43338788 -3.55272039 0.00000000 28 $END 29