[GAMESS] pentaaminobenzene (ペンタアミノベンゼン)

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 pentaaminobenzene (ペンタアミノベンゼン) 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 -0.7577689040 0.6657753998 -0.8494135856
C 6.0 -1.5934448447 1.4050583993 -1.7100806515
C 6.0 -1.0049141235 2.1876500027 -2.7281456120
C 6.0 0.3853214066 2.4126156807 -2.7329405573
C 6.0 1.2006895252 1.5887045786 -1.9551572709
C 6.0 0.6378102342 0.6547186101 -1.0789313409
H 1.0 2.2797532176 1.6615040110 -2.0439149662
N 7.0 1.4765925658 -0.1416572275 -0.2568102562
H 1.0 2.3791756335 -0.3098192195 -0.6921474021
H 1.0 1.0059524489 -1.0267650058 -0.0676860360
N 7.0 -1.2917457768 -0.2185037297 0.1323896527
N 7.0 0.9553914680 3.2770239434 -3.6980272464
H 1.0 -2.1638255078 0.1318608113 0.5072800303
H 1.0 -0.6066159900 -0.3135207025 0.8814004209
N 7.0 -1.8403289917 2.9148940628 -3.6334522790
H 1.0 0.3237876433 4.0610594239 -3.8599956121
H 1.0 1.8747209109 3.6066282034 -3.4192335368
N 7.0 -3.0043126355 1.2449715140 -1.7066496543
H 1.0 -1.3278420427 3.0264609095 -4.5078296698
H 1.0 -2.6755849404 2.3524810140 -3.7966232892
H 1.0 -3.4524644732 2.1367581336 -1.9053160766
H 1.0 -3.3537338792 0.8133801246 -0.8626416010
$END
to here -----

Results of geometrical optimization...
HOMO (-4.19 eV):



LUMO (+0.98 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/