[GAMESS] 1,2,3,4-tetraaminobenzene (1,2,3,4-テトラアミノベンゼン)

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 1,2,3,4-tetraaminobenzene (1,2,3,4-テトラアミノベンゼン) 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 -0.8046403957 0.6612523411 -0.9320672822
C 6.0 -1.6393867089 1.4164761226 -1.7839035861
C 6.0 -1.0587336893 2.2051164395 -2.8047035301
C 6.0 0.3202264140 2.4208628901 -2.8035443926
C 6.0 1.1458247643 1.6919837141 -1.9459515914
C 6.0 0.5992595189 0.7345089424 -1.0905328622
N 7.0 -3.0574001752 1.2807847338 -1.7604186972
H 1.0 2.2198552014 1.8487195786 -1.9820638967
N 7.0 1.4418931876 -0.0075161737 -0.2262084528
H 1.0 2.3693477908 -0.1371688864 -0.6191423338
H 1.0 1.0026787446 -0.9076509816 -0.0352678341
N 7.0 -1.3281167136 -0.3014007776 -0.0256523264
N 7.0 -1.8914495533 2.9494900523 -3.6769617812
H 1.0 -3.4681216173 2.1634092854 -2.0619213494
H 1.0 -3.3971893627 1.0332296992 -0.8413810814
H 1.0 0.7667290315 3.1311896985 -3.4931042739
H 1.0 -2.3010029967 -0.1460317853 0.1952519671
H 1.0 -0.7485274269 -0.3189700517 0.8111580332
H 1.0 -1.4037889827 3.2208939725 -4.5255133991
H 1.0 -2.7142408133 2.3908956483 -3.9028261542
$END
to here -----

Results of geometrical optimization...
HOMO (-4.54 eV):



LUMO (+0.84 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/