[GAMESS] tri-tert-butylamine (tri-tert-ブチルアミン)

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 tri-tert-butylamine (tri-tert-ブチルアミン) 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 -6.5401920282 4.0434769304 0.3207931187
N 7.0 -5.0346889874 4.0029772249 0.1236868461
C 6.0 -7.0369566562 5.0209994757 1.4281570048
C 6.0 -7.0386563274 2.6236902015 0.6859325975
C 6.0 -7.4048580635 4.5225740081 -0.8842844310
C 6.0 -4.0972101383 4.1098483208 1.3102003568
C 6.0 -4.4646519455 3.7818164672 -1.2738945678
H 1.0 -6.9606720747 1.9259658613 -0.1516210384
H 1.0 -8.0951175501 2.6437120121 0.9808234168
H 1.0 -6.4842815805 2.1862665978 1.5195819989
C 6.0 -3.0636691747 2.9491530179 1.3623187971
C 6.0 -4.6767591009 4.0878039785 2.7590581821
C 6.0 -3.3753896165 5.4811044539 1.2388197802
H 1.0 -3.4847759554 2.0238170702 0.9536702683
H 1.0 -2.7521316167 2.6973467853 2.3837159345
H 1.0 -2.1264746736 3.1951801874 0.8585629904
H 1.0 -2.8517753217 5.6636788704 0.3018057840
H 1.0 -2.6295202515 5.5733801628 2.0377912392
H 1.0 -4.0875083123 6.3060380792 1.3591738000
H 1.0 -7.1856642154 5.5656628926 -1.1379569767
H 1.0 -8.4750355761 4.4861866647 -0.6361699782
H 1.0 -7.3299843998 3.9129389580 -1.7804880274
C 6.0 -5.0333931892 2.4929429702 -1.9307894778
C 6.0 -2.9272750025 3.5524710311 -1.4576796611
C 6.0 -4.7442364903 5.0226687622 -2.1661652238
H 1.0 -2.5996838312 2.5841110839 -1.0696238764
H 1.0 -2.3052926525 4.3489634111 -1.0519263937
H 1.0 -2.6658854795 3.5092536692 -2.5251288712
H 1.0 -4.8172399521 1.6157957414 -1.3091170865
H 1.0 -4.5728672909 2.3138493379 -2.9110385343
H 1.0 -6.1026054589 2.5008556857 -2.1219943730
H 1.0 -6.4545688821 5.9478190886 1.4358016380
H 1.0 -7.0581774127 4.5648595568 2.4200723848
H 1.0 -8.0793643247 5.3305486005 1.2738298697
H 1.0 -5.3208391064 3.2256641404 2.9431326035
H 1.0 -5.1853375152 5.0151753884 3.0314987240
H 1.0 -3.8724512178 4.0253448314 3.5059931406
H 1.0 -5.7168020390 4.9935846901 -2.6584794353
H 1.0 -4.0238464719 5.1136121600 -2.9885044501
H 1.0 -4.6665265101 5.9508840315 -1.5886430486
$END
to here -----

Results of geometrical optimization...
HOMO (-4.82 eV):



LUMO (+2.07 eV):



Molecule modeling: Avogadro
http://avogadro.openmolecules.net/wiki/Main_Page
Geometry optimization and energy calculation: GAMESS-US
http://www.msg.chem.iastate.edu/gamess/
Structure display: MacMolPlt
http://www.scl.ameslab.gov/MacMolPlt/