kyoroski: [GAMESS] methyl pivalate (ピバリン酸メチル)

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 pivalate (ピバリン酸メチル) 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 -6.2464548554 3.0065782372 0.3732162999
O 8.0 -5.8198103532 2.9582486848 1.6657334384
C 6.0 -4.8093030518 1.9783672437 1.9121908352
H 1.0 -3.9035994666 2.2125900336 1.3448545651
H 1.0 -5.1762333177 0.9774706645 1.6646400165
H 1.0 -4.5671744169 2.0030698831 2.9783159874
O 8.0 -5.7913347617 2.3132937208 -0.5285005423
C 6.0 -7.3192643779 4.0828676011 0.1764475261
C 6.0 -6.6130112535 5.4217551808 -0.0635500626
C 6.0 -8.2441615607 4.1859124714 1.3985603212
C 6.0 -8.1710089461 3.7189392629 -1.0499890443
H 1.0 -5.9914764722 5.7026229368 0.7943226155
H 1.0 -7.3359040822 6.2275205599 -0.2337037840
H 1.0 -5.9533812550 5.3708038262 -0.9375321966
H 1.0 -7.5631799102 3.6715060010 -1.9609218511
H 1.0 -8.9624618144 4.4578926425 -1.2187321835
H 1.0 -8.6453584946 2.7388348831 -0.9232355912
H 1.0 -7.7049854143 4.5332740161 2.2871798623
H 1.0 -8.6856726235 3.2128486107 1.6419163360
H 1.0 -9.0622012559 4.8928120330 1.2180703391
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-8.03 eV):