[GAMESS] 1,2,3,5-tetraaminobenzene (1,2,3,5-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 1,2,3,5-tetraaminobenzene (1,2,3,5-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 -0.8212504737 0.6798754732 -0.8662528189
C 6.0 -1.6540680231 1.4121147011 -1.7376584327
C 6.0 -1.0592515282 2.2185641475 -2.7194594208
C 6.0 0.3258884188 2.4056170389 -2.7730436779
C 6.0 1.1390169439 1.6178130476 -1.9562137974
C 6.0 0.5793184854 0.7023089301 -1.0607142259
N 7.0 -3.0454066575 1.2019539122 -1.7854958869
H 1.0 2.2185781300 1.6858107884 -2.0483436933
N 7.0 1.4187723184 -0.0646020103 -0.2108602287
H 1.0 2.3323019283 -0.2191753600 -0.6276389242
H 1.0 0.9607317627 -0.9559673187 -0.0218652385
N 7.0 -1.3557620546 -0.2466831155 0.0737648606
H 1.0 -3.5672112068 1.9800295081 -2.1729615758
H 1.0 -3.4462929297 0.8394932400 -0.9326500702
N 7.0 0.8948117808 3.1759636229 -3.7985908902
H 1.0 -2.2811480061 0.0187269558 0.3805627872
H 1.0 -0.7178451670 -0.3093075984 0.8653540753
H 1.0 -1.6905003870 2.7200173036 -3.4477859407
H 1.0 0.2904815075 3.9216828573 -4.1294442988
H 1.0 1.8302571691 3.5081483619 -3.5851880261
$END
to here -----

Results of geometrical optimization...
HOMO (-4.63 eV):



LUMO (+1.14 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/