kyoroski: [GAMESS] methyl cyclobutanecarboxylate (シクロブタンカルボン酸メチル)

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 methyl cyclobutanecarboxylate (シクロブタンカルボン酸メチル) 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 -6.0880958698 3.5297355723 0.2888892475
O 8.0 -4.8852123529 4.0891221662 -0.0438266702
C 6.0 -3.7491272407 3.2993138288 0.3119584331
H 1.0 -3.7580621280 2.3505074028 -0.2332604509
H 1.0 -3.7225941651 3.1277297018 1.3925884268
H 1.0 -2.8500095525 3.8533604961 0.0284447257
O 8.0 -6.1874453763 2.4340469886 0.8389824228
C 6.0 -7.2796052193 4.4368197245 -0.1198719074
C 6.0 -7.1411392056 5.9765723028 0.0415380038
C 6.0 -8.4686359481 4.5346932710 0.8762779322
H 1.0 -7.6135566782 4.1570367361 -1.1283497655
C 6.0 -7.8458118320 5.8397991255 1.4028811598
H 1.0 -7.1563579651 5.6915062508 2.2423823040
H 1.0 -8.5498945305 6.6352893136 1.6567004513
H 1.0 -8.5593530424 3.7310837102 1.6113165004
H 1.0 -9.4398577491 4.6736388444 0.3860650795
H 1.0 -7.7173744520 6.5454393336 -0.6985761612
H 1.0 -6.1288586896 6.3854646866 0.0809608815
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-8.00 eV):