[GAMESS} tri-tert-butylphosphine (tri-tert-ブチルホスフィン)

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 tri-tert-butylphosphine (tri-tert-ブチルホスフィン) 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
P 15.0 -1.4647910080 2.0851777298 0.0001396765
C 6.0 -2.1499821417 1.4026568338 1.6055632080
C 6.0 -1.4103293717 1.9737366370 2.8349558741
C 6.0 -2.1266586017 -0.1271539509 1.7154699530
C 6.0 -3.6121863700 1.8907640550 1.7853431119
C 6.0 -2.1529436136 1.1599263837 -1.4772546038
C 6.0 0.4092124274 2.0620343651 0.0001536820
C 6.0 0.9883532934 2.3747008418 -1.3969720678
C 6.0 1.0357708962 0.7476078308 0.4816398078
C 6.0 0.9336862922 3.2191784393 0.8915033476
C 6.0 -1.5103726317 -0.2086840461 -1.7350523824
C 6.0 -1.9884077211 2.0340364982 -2.7489420949
C 6.0 -3.6785287490 0.9485494980 -1.3629486465
H 1.0 0.8359905594 0.5484109014 1.5364786976
H 1.0 2.1280337103 0.7778886571 0.3809362432
H 1.0 0.6900657930 -0.1176640319 -0.0885846539
H 1.0 0.4823096905 4.1802665888 0.6171565371
H 1.0 2.0205795528 3.3318222019 0.7895977564
H 1.0 0.7569252585 3.0617075358 1.9557185331
H 1.0 -4.0960273918 0.5641060010 -2.3026580968
H 1.0 -4.2062902145 1.8839025498 -1.1433980477
H 1.0 -3.9415903092 0.2072726432 -0.6058852977
H 1.0 -2.0119064118 -0.7233209996 -2.5642653170
H 1.0 -1.5699830342 -0.8721053780 -0.8694929512
H 1.0 -0.4588243213 -0.1322801835 -2.0197854094
H 1.0 -0.3999733262 1.5739299544 2.9376915168
H 1.0 -1.9251069706 1.7043174887 3.7665463781
H 1.0 -1.3586121129 3.0685954175 2.8094677280
H 1.0 -4.3127824046 1.4283806019 1.0911611962
H 1.0 -3.6947081541 2.9786927762 1.6683044271
H 1.0 -3.9879550028 1.6447588198 2.7869347441
H 1.0 0.8435868067 1.5534487846 -2.1021663698
H 1.0 2.0743279334 2.5278712715 -1.3496113330
H 1.0 0.5596546152 3.2887743547 -1.8230372753
H 1.0 -2.5241054346 1.5942733435 -3.5999967964
H 1.0 -0.9536166131 2.1318221969 -3.0773052342
H 1.0 -2.3891417868 3.0444441830 -2.6026002604
H 1.0 -2.7904646503 -0.6101773643 0.9958504526
H 1.0 -2.4675839022 -0.4507091504 2.7068731992
H 1.0 -1.1269009973 -0.5445776109 1.5738452183
$END
to here -----

Results of geometrical optimization...
HOMO (-5.36 eV):



LUMO (+1.77 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/