[GAMESS] 1,2,4-triaminobenzene (1,2,4-トリアミノベンゼン)

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 1,2,4-triaminobenzene (1,2,4-トリアミノベンゼン) 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 -0.8571749779 0.7912936782 -0.8993719209
C 6.0 -1.6790449409 1.4641966745 -1.8103754207
C 6.0 -1.1296882316 2.2392278485 -2.8366172701
C 6.0 0.2566545004 2.3953073212 -2.8865450433
C 6.0 1.0876939562 1.6673318589 -2.0298192220
C 6.0 0.5376255332 0.7881892903 -1.0980036444
N 7.0 -1.4262766372 -0.0451553998 0.0923712418
H 1.0 -2.7576647931 1.4035185617 -1.7034984089
H 1.0 0.7059444931 3.0771075909 -3.6033829215
N 7.0 -1.9574270411 3.0348619206 -3.6412604235
H 1.0 2.1643397280 1.7853946404 -2.1073309127
N 7.0 1.3737742160 0.0792929159 -0.2051818649
H 1.0 -2.3537590330 0.2685374129 0.3622390462
H 1.0 -0.8057932581 -0.0664013332 0.9006418591
H 1.0 2.2865193501 -0.1099421736 -0.6076991891
H 1.0 0.9121174830 -0.7874027259 0.0669669162
H 1.0 -1.5295304109 3.3010329374 -4.5225995358
H 1.0 -2.8867772302 2.6470130386 -3.7713901989
$END
to here -----

Results of geometrical optimization...
HOMO (-4.44 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/