kyoroski: [GAMESS] methyl pentanoate (ペンタン酸メチル)

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 pentanoate (ペンタン酸メチル) 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 -6.1381662607 2.9056477307 0.4013305453
O 8.0 -5.5881920449 2.9379812885 1.6455739099
C 6.0 -4.6039567693 1.9286000031 1.8735593733
H 1.0 -3.7379541469 2.0887097583 1.2240267490
H 1.0 -5.0282703538 0.9317262633 1.7172523690
H 1.0 -4.2763086225 2.0042617483 2.9141267452
O 8.0 -5.8228725090 2.1234588763 -0.4860307639
C 6.0 -7.1471535917 4.0137070770 0.2214317637
C 6.0 -8.1651031323 4.0745280751 1.3577635649
H 1.0 -7.6599632208 4.3345615802 2.2965145206
H 1.0 -8.6136792693 3.0844593676 1.5065468022
C 6.0 -9.2594566746 5.1012156811 1.0693685572
H 1.0 -7.6681905871 3.8327435212 -0.7266686598
H 1.0 -6.6046293994 4.9604693138 0.1258180935
H 1.0 -8.8111903814 6.0877636865 0.9037104368
C 6.0 -10.2550198415 5.1918151358 2.2147227566
H 1.0 -9.7924730597 4.8284365347 0.1507360642
H 1.0 -11.0331689322 5.9256557487 1.9837053235
H 1.0 -9.7597145407 5.5023691388 3.1405542478
H 1.0 -10.7395303834 4.2261984711 2.3913964451
$END
to here -----

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