kyoroski: [GAMESS] N,N-dimethylacetamide (N,N-ジメチルアセトアミド)

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 N,N-dimethylacetamide (N,N-ジメチルアセトアミド) 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 -5.0959404802 2.3977241413 0.1159360631
O 8.0 -6.2400525825 1.9844521512 0.3076976954
N 7.0 -4.0169059560 1.5534579344 -0.1139218671
C 6.0 -4.8225501189 3.8807420940 0.1192398301
C 6.0 -2.6322428673 1.9926382754 -0.1892072659
C 6.0 -4.2275740504 0.1178036344 -0.0215136581
H 1.0 -2.5448895796 3.0437610598 -0.4678798913
H 1.0 -2.1052021566 1.3935260202 -0.9377968882
H 1.0 -2.1683627819 1.8443475387 0.7903973729
H 1.0 -5.2868144555 -0.1468482099 -0.0700814821
H 1.0 -3.8176272406 -0.2343329516 0.9298697416
H 1.0 -3.7066816703 -0.3736834302 -0.8486601699
H 1.0 -4.0942170175 4.1318756790 0.8946840566
H 1.0 -5.7499128179 4.4188180586 0.3394228544
H 1.0 -4.4687039189 4.2007985742 -0.8641716799
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-6.42 eV):