[GAMESS] 1,2,3-triaminobenzene (1,2,3-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 1,2,3-triaminobenzene (1,2,3-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 -1.0272918081 0.8467607730 -0.8514540582
C 6.0 -1.8601442295 1.4463608897 -1.7972345022
C 6.0 -1.3130488856 2.1667768659 -2.8614516028
C 6.0 0.0721348629 2.2974613285 -2.9838158537
C 6.0 0.9202672018 1.7046499678 -2.0475240204
C 6.0 0.3643616220 0.8509198024 -1.0738301694
N 7.0 -1.5758051701 0.0455751565 0.1777879097
H 1.0 -2.9393268099 1.3584709091 -1.7139924911
H 1.0 -1.9675127168 2.6284111135 -3.5960106159
H 1.0 -2.5075466229 0.3507496495 0.4427645849
H 1.0 -0.9492154222 0.0561051118 0.9805107147
N 7.0 1.2258953497 0.1396552901 -0.1811948008
N 7.0 2.3239533451 1.7633898426 -2.2170308696
H 1.0 0.4810538647 2.8651085555 -3.8144886809
H 1.0 2.0627543325 -0.1194967787 -0.7016363152
H 1.0 0.7358137670 -0.7040491393 0.1132473753
H 1.0 2.6142062324 2.6068118383 -2.7025042888
H 1.0 2.7744381554 1.6963642483 -1.3062103105
$END
to here -----

Results of geometrical optimization...
HOMO (-4.79 eV):



LUMO (+0.95 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/