kyoroski: [GAMESS] 1,3-dimethyl-2-imidazolidinone (1,3-ジメチル-2-イミダゾリジノン)

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 1,3-dimethyl-2-imidazolidinone (1,3-ジメチル-2-イミダゾリジノン) 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=200 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END

$DATA

C1
C 6.0 -5.1443700482 2.3491557301 0.6876684152
O 8.0 -6.0159714820 1.8769079657 1.3975514154
N 7.0 -4.2758022474 1.6392037810 -0.1464705538
N 7.0 -4.8246901339 3.7037258634 0.5526304968
C 6.0 -4.1194017373 0.2078883272 -0.0974611746
C 6.0 -3.2629976770 2.5132313132 -0.6924772973
C 6.0 -3.8684766168 3.8986182999 -0.5125406479
C 6.0 -5.6606401934 4.7679123600 1.0473300401
H 1.0 -3.2889235649 -0.0330262394 0.5721567657
H 1.0 -3.9053394229 -0.1627189604 -1.1033074175
H 1.0 -5.0304741263 -0.2615982866 0.2823340187
H 1.0 -5.0294978025 5.6099834084 1.3436830563
H 1.0 -6.2448775073 4.4250391733 1.9047303413
H 1.0 -6.3442380466 5.0773902381 0.2515800605
H 1.0 -3.1279748526 4.6562406168 -0.2424400523
H 1.0 -4.4137266658 4.2113003798 -1.4101283596
H 1.0 -3.0561863822 2.2704728058 -1.7380025371
H 1.0 -2.3523590565 2.3986332791 -0.0940234576
$END
to here -----

Results of geometrical optimization...
HOMO-2 (-6.86 eV):