[GAMESS] hexaaminobenzene (ヘキサアミノベンゼン)

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 hexaaminobenzene (ヘキサアミノベンゼン) 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 -0.7830550661 0.6702037838 -0.8282899463
C 6.0 -1.6147639324 1.4327003531 -1.6695879045
C 6.0 -1.0280575997 2.1724322583 -2.7217638923
C 6.0 0.3677710242 2.3951551649 -2.7547383191
C 6.0 1.1987342020 1.6074713808 -1.9366722000
C 6.0 0.6068780855 0.6457234288 -1.0864073248
N 7.0 2.6120204083 1.5921435350 -2.0933383030
N 7.0 1.4483752209 -0.2318544117 -0.3239271970
H 1.0 2.2641505409 -0.4429443473 -0.8986536774
H 1.0 0.9234331727 -1.0922354678 -0.1620732534
N 7.0 -1.3117281816 -0.2431220375 0.1264794702
N 7.0 0.8950124006 3.2466650257 -3.7661165073
H 1.0 -2.2055418487 0.0579203822 0.4900690357
H 1.0 -0.6359045806 -0.3565785711 0.8808954577
N 7.0 -1.8736582687 2.8706140801 -3.6474834001
H 1.0 0.2336386186 4.0035749458 -3.9347071322
H 1.0 1.8035239023 3.6149788920 -3.5203266059
N 7.0 -3.0310987879 1.3132129113 -1.6357798082
H 1.0 -1.3678349009 2.9368271715 -4.5314309499
H 1.0 -2.7082505562 2.2998314452 -3.7838346659
H 1.0 -3.4516520536 2.2012208940 -1.9015421267
H 1.0 -3.3779226195 0.9867634295 -0.7446029936
H 1.0 2.9711902845 2.4376425355 -2.5139139861
H 1.0 3.0498357917 1.4019871486 -1.1945352781
$END
to here -----

Results of geometrical optimization...
HOMO (-4.05 eV):



LUMO (+1.01 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/