kyoroski: [GAMESS] N,N,N'-trimethylurea (N,N,N'-トリメチル尿素)

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,N'-trimethylurea (N,N,N'-トリメチル尿素) 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 -4.9466554747 2.4268692952 0.4890737462
O 8.0 -5.8660796537 1.9353216274 1.1381310609
N 7.0 -4.0268099770 1.6529173890 -0.1762258365
N 7.0 -4.7654974841 3.7984298842 0.3419128100
C 6.0 -4.1027926733 0.2163088954 -0.0797458288
H 1.0 -3.0993291615 2.0431867304 -0.2180841959
C 6.0 -3.9609416366 4.3735676094 -0.7253570390
C 6.0 -5.7939020304 4.6558779630 0.9057101337
H 1.0 -2.9259302671 4.0326133248 -0.6378897518
H 1.0 -3.9656964745 5.4655603736 -0.6617190634
H 1.0 -4.3667827589 4.0579921736 -1.6909549357
H 1.0 -3.4236007223 -0.2167835258 -0.8175572431
H 1.0 -5.1253396835 -0.1202452550 -0.2728884557
H 1.0 -3.8023606370 -0.0888546668 0.9262920870
H 1.0 -5.3657865293 5.6343098366 1.1423385954
H 1.0 -6.2045146288 4.2273005694 1.8247662429
H 1.0 -6.5995192422 4.7687045493 0.1739630582
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-6.37 eV):