[GAMESS] methylidenecyclooctane (メチリデンシクロオクタン)

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 methylidenecyclooctane (メチリデンシクロオクタン) 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 -5.3608571811 4.1223695675 -0.3456539617
C 6.0 -6.6366869965 4.7750650283 0.1250953482
C 6.0 -4.8415075384 2.9522121138 0.4469536870
C 6.0 -4.6573771748 4.6337528405 -1.3709815012
H 1.0 -5.0053507249 5.5029524916 -1.9199813705
H 1.0 -3.7172069145 4.1929998370 -1.6909106301
C 6.0 -5.3201611467 1.5897954043 -0.0487017941
H 1.0 -5.0862090580 3.0764652256 1.5089785610
H 1.0 -3.7432722785 2.9551755289 0.4074850274
C 6.0 -6.8019425112 1.3011419522 0.1894545720
H 1.0 -4.7455437784 0.8298533220 0.4973699511
H 1.0 -5.0687425353 1.4542170380 -1.1077975297
C 6.0 -7.8602380083 4.4516509812 -0.7294914191
H 1.0 -6.4873722954 5.8635120176 0.1035226514
H 1.0 -6.8319965354 4.5357757168 1.1773484651
C 6.0 -8.5264728564 3.1107791548 -0.4273721885
H 1.0 -7.6203566365 4.5181035388 -1.7979015590
H 1.0 -8.6082778176 5.2328599747 -0.5394843819
C 6.0 -7.7449233372 1.8747067405 -0.8718028339
H 1.0 -7.2305469309 2.0520099485 -1.8230105402
H 1.0 -8.4920336167 1.0960304894 -1.0790791722
H 1.0 -8.7901143431 3.0468789418 0.6349320868
H 1.0 -9.4801320287 3.1055107197 -0.9723516267
H 1.0 -7.0982770505 1.6009745534 1.2010614855
H 1.0 -6.9132919685 0.2086080871 0.1571769699
$END
to here -----

Results of geometrical optimization...
HOMO (-6.23 eV):



LUMO (+0.60 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/