[GAMESS] pentafluorobenzene (ペンタフルオロベンゼン)

GAMESS calculation results - kyoroski
http://www8.ocn.ne.jp/~ymakioka/

[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html

DFT-geometrical optimization of pentafluorobenzene (ペンタフルオロベンゼン) was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.

Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END

$DATA

C1
C 6.0 -5.8460889212 3.6041628950 0.3003379304
C 6.0 -6.7590765049 2.8947081297 1.0733198970
C 6.0 -7.1364027906 1.6014043807 0.7220032291
C 6.0 -5.3134507155 2.9991687987 -0.8340079630
C 6.0 -5.6850560553 1.7069400549 -1.1924289717
C 6.0 -6.5979543593 1.0084457324 -0.4122177742
F 9.0 -7.2758719986 3.4707663449 2.1665876455
F 9.0 -5.1630449788 1.1383545716 -2.2878187408
F 9.0 -4.4336677585 3.6767956653 -1.5829186636
F 9.0 -8.0172830537 0.9314662846 1.4775718603
F 9.0 -6.9584452144 -0.2365507218 -0.7541621867
H 1.0 -5.5542318739 4.6113241685 0.5766427047
$END
to here -----

Results of geometrical optimization...
HOMO (-6.97 eV):



LUMO (-0.73 eV):



Molecule modeling: Avogadro
http://avogadro.openmolecules.net/wiki/Main_Page
Geometry optimization and energy calculation: GAMESS-US
http://www.msg.chem.iastate.edu/gamess/
Structure display: MacMolPlt
http://www.scl.ameslab.gov/MacMolPlt/