[GAMESS] azacyclohexane (アザシクロヘキサン)

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 azacyclohexane (アザシクロヘキサン) 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
N 7.0 -0.8933560077 2.4757775310 -2.5900027280
C 6.0 -2.3135674857 2.7996315392 -2.5723153564
C 6.0 -0.5887843940 1.2350857080 -1.8725754849
H 1.0 -0.3476773716 3.2418850693 -2.1989726404
C 6.0 -1.7695645401 0.2665758319 -1.7465236036
H 1.0 -0.2211934860 1.4715846868 -0.8669668053
H 1.0 0.2347551401 0.7395026129 -2.3989266856
C 6.0 -2.6472049402 0.3010687934 -2.9901540744
H 1.0 -2.3748976344 0.5360461770 -0.8715802304
H 1.0 -1.3986738150 -0.7499361634 -1.5735833137
C 6.0 -3.1240868419 1.7233571332 -3.2973472268
H 1.0 -2.4749378968 3.7627165262 -3.0692986394
H 1.0 -2.6642695623 2.9187184253 -1.5397026743
H 1.0 -3.0775994457 1.8843169265 -4.3816570645
H 1.0 -4.1786604986 1.8270534844 -3.0148878270
H 1.0 -3.5079650101 -0.3663570614 -2.8708793100
H 1.0 -2.0736077643 -0.0792266758 -3.8449049919
$END

to here -----

Results of geometrical optimization...
HOMO (-5.58 eV):



LUMO (+2.21 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/