自然电子轨道NBO分析方法Word文档下载推荐.docx
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\G03W\l1.exePID=2100.
Copyright（c）1988,1990,1992,1993,1995,1998,2003,Gaussian,Inc.
AllRightsReserved.
ThisistheGaussian（R）03program.Itisbasedonthe
theGaussian（R）98system（copyright1998,Gaussian,Inc.）,
theGaussian（R）94system（copyright1995,Gaussian,Inc.）,
theGaussian92（TM）system（copyright1992,Gaussian,Inc.）,
theGaussian90（TM）system（copyright1990,Gaussian,Inc.）,
theGaussian88（TM）system（copyright1988,Gaussian,Inc.）,
theGaussian86（TM）system（copyright1986,CarnegieMellon
University）,andtheGaussian82（TM）system（copyright1983,
CarnegieMellonUniversity）.Gaussianisafederallyregistered
trademarkofGaussian,Inc.
Thissoftwarecontainsproprietaryandconfidentialinformation,
includingtradesecrets,belongingtoGaussian,Inc.
Thissoftwareisprovidedunderwrittenlicenseandmaybe
used,copied,transmitted,orstoredonlyinaccordwiththat
writtenlicense.
ThefollowinglegendisapplicableonlytoUSGovernment
contractsunderDFARS:
RESTRICTEDRIGHTSLEGEND
Use,duplicationordisclosurebytheUSGovernmentissubject
torestrictionsassetforthinsubparagraph（c）
（1）（ii）ofthe
RightsinTechnicalDataandComputerSoftwareclauseatDFARS
252.227-7013.
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CarnegieOfficePark,Building6,Pittsburgh,PA15106USA
contractsunderFAR:
Use,reproductionanddisclosurebytheUSGovernmentissubject
torestrictionsassetforthinsubparagraph（c）ofthe
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52.227-19.
---------------------------------------------------------------
Warning--Thisprogrammaynotbeusedinanymannerthat
competeswiththebusinessofGaussian,Inc.orwillprovide
assistancetoanycompetitorofGaussian,Inc.Thelicensee
ofthisprogramisprohibitedfromgivinganycompetitorof
Gaussian,Inc.accesstothisprogram.Byusingthisprogram,
theuseracknowledgesthatGaussian,Inc.isengagedinthe
businessofcreatingandlicensingsoftwareinthefieldof
computationalchemistryandrepresentsandwarrantstothe
licenseethatitisnotacompetitorofGaussian,Inc.andthat
itwillnotusethisprograminanymannerprohibitedabove.
Citethisworkas:
Gaussian03,RevisionB.01,
M.J.Frisch,G.W.Trucks,H.B.Schlegel,G.E.Scuseria,
M.A.Robb,J.R.Cheeseman,J.A.Montgomery,Jr.,T.Vreven,
K.N.Kudin,J.C.Burant,J.M.Millam,S.S.Iyengar,J.Tomasi,
V.Barone,B.Mennucci,M.Cossi,G.Scalmani,N.Rega,
G.A.Petersson,H.Nakatsuji,M.Hada,M.Ehara,K.Toyota,
R.Fukuda,J.Hasegawa,M.Ishida,T.Nakajima,Y.Honda,O.Kitao,
H.Nakai,M.Klene,X.Li,J.E.Knox,H.P.Hratchian,J.B.Cross,
C.Adamo,J.Jaramillo,R.Gomperts,R.E.Stratmann,O.Yazyev,
A.J.Austin,R.Cammi,C.Pomelli,J.W.Ochterski,P.Y.Ayala,
K.Morokuma,G.A.Voth,P.Salvador,J.J.Dannenberg,
V.G.Zakrzewski,S.Dapprich,A.D.Daniels,M.C.Strain,
O.Farkas,D.K.Malick,A.D.Rabuck,K.Raghavachari,
J.B.Foresman,J.V.Ortiz,Q.Cui,A.G.Baboul,S.Clifford,
J.Cioslowski,B.B.Stefanov,G.Liu,A.Liashenko,P.Piskorz,
I.Komaromi,R.L.Martin,D.J.Fox,T.Keith,M.A.Al-Laham,
C.Y.Peng,A.Nanayakkara,M.Challacombe,P.M.W.Gill,
B.Johnson,W.Chen,M.W.Wong,C.Gonzalez,andJ.A.Pople,
Gaussian,Inc.,PittsburghPA,2003.
*********************************************
Gaussian03:
x86-Win32-G03RevB.013-Mar-2003
22-Dec-2014
%mem=32mb
Defaultroute:
MaxDisk=2000MB
----------------------
#pb3lyp/3-21Gpop=NBO
1/38=1/1;
2/17=6,18=5,40=1/2;
3/5=5,11=2,16=1,25=1,30=1,74=-5/1,2,3;
4//1;
5/5=2,32=1,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1,7;
99/5=1,9=1/99;
LeaveLink1atMonDec2210:
12:
152014,MaxMem=4194304cpu:
0.0
（EnterC:
\G03W\l101.exe）
----------------------------
TheNBOanalysisofethylene
SymbolicZ-matrix:
Charge=0Multiplicity=1
C
C1CC
H1CH2HCC
H1CH2HCC3180.0
H2CH1HCC3180.0
H2CH1HCC4180.0
Variables:
CC1.31477
CH1.07363
HCC121.8867
IsotopesandNuclearProperties:
Atom123456
IAtWgt=12121111
AtmWgt=12.000000012.00000001.00782501.00782501.00782501.0078250
IAtSpn=001111
AtZEff=0.00000000.00000000.00000000.00000000.00000000.0000000
AtQMom=0.00000000.00000000.00000000.00000000.00000000.0000000
AtGFac=0.00000000.00000002.79284602.79284602.79284602.7928460
LeaveLink101atMonDec2210:
\G03W\l202.exe）
Inputorientation:
---------------------------------------------------------------------
CenterAtomicAtomicCoordinates（Angstroms）
NumberNumberTypeXYZ
1600.0000000.0000000.000000
2600.0000000.0000001.314770
3100.9116130.000000-0.567136
410-0.9116130.000000-0.567136
510-0.9116130.0000001.881906
6100.9116130.0000001.881906
Distancematrix（angstroms）:
12345
1C0.000000
2C1.3147700.000000
3H1.0736302.0910780.000000
4H1.0736302.0910781.8232260.000000
5H2.0910781.0736303.0531882.4490410.000000
6H2.0910781.0736302.4490413.0531881.823226
6
6H0.000000
StoichiometryC2H4
FrameworkgroupD2H[C2"
（C.C）,SG（H4）]
Deg.offreedom3
FullpointgroupD2HNOp8
LargestAbeliansubgroupD2HNOp8
LargestconciseAbeliansubgroupD2NOp4
Standardorientation:
1600.0000000.0000000.657385
2600.0000000.000000-0.657385
3100.0000000.9116131.224521
4100.000000-0.9116131.224521
5100.000000-0.911613-1.224521
6100.0000000.911613-1.224521
Rotationalconstants（GHZ）:
150.851941230.784900625.5672912
LeaveLink202atMonDec2210:
\G03W\l301.exe）
Standardbasis:
3-21G（6D,7F）
Thereare7symmetryadaptedbasisfunctionsofAGsymmetry.
Thereare0symmetryadaptedbasisfunctionsofB1Gsymmetry.
Thereare2symmetryadaptedbasisfunctionsofB2Gsymmetry.
Thereare4symmetryadaptedbasisfunctionsofB3Gsymmetry.
Thereare0symmetryadaptedbasisfunctionsofAUsymmetry.
Thereare7symmetryadaptedbasisfunctionsofB1Usymmetry.
Thereare4symmetryadaptedbasisfunctionsofB2Usymmetry.
Thereare2symmetryadaptedbasisfunctionsofB3Usymmetry.
Integralbufferswillbe262144wordslong.
Raffenetti2integralformat.
Two-electronintegralsymmetryisturnedon.
26basisfunctions,42primitivegaussians,26cartesianbasisfunctions
8alphaelectrons8betaelectrons
nuclearrepulsionenergy33.7515964359Hartrees.
IExCor=402DFT=TEx=B+HFCorr=LYPExCW=0ScaHFX=0.200000
ScaDFX=0.8000000.7200001.0000000.810000
IRadAn=0IRanWt=-1IRanGd=0ICorTp=0
NAtoms=6NActive=6NUniq=2SFac=5.66D+00NAtFMM=60Big=F
LeaveLink301atMonDec2210:
162014,MaxMem=4194304cpu:
\G03W\l302.exe）
NPDir=0NMtPBC=1NCelOv=1NCel=1NClECP=1NCelD=1
NCelK=1NCelE2=1NClLst=1CellRange=0.0.
One-electronintegralscomputedusingPRISM.
One-electronintegralsymmetryusedinSTVInt
NBasis=26RedAO=TNBF=70240742
NBsUse=261.00D-06NBFU=70240742
PrecomputingXCquadraturegridusing
IXCGrd=2IRadAn=0IRanWt=-1IRanGd=0.
NRdTot=359NPtTot=45406NUsed=47035NTot=47051
NSgBfM=26262626.
LeaveLink302atMonDec2210:
\G03W\l303.exe）
DipDrv:
MaxL=1.
LeaveLink303atMonDec2210:
\G03W\l401.exe）
HarrisfunctionalwithIExCor=402diagonalizedforinitialguess.
ExpMin=1.83D-01ExpMax=1.72D+02ExpMxC=1.72D+02IAcc=1IRadAn=1AccDes=1.00D-06
HarFok:
IExCor=402AccDes=1.00D-06IRadAn=1IDoV=1
ScaDFX=1.0000001.0000001.0000001.000000
HarrisEn=-78.89
Initialguessorbitalsymmetries:
Occupied（B1U）（AG）（AG）（B1U）（B2U）（AG）（B3G）（B3U）
Virtual（B2G）（B2U）（AG）（B1U）（B3G）（B1U）（AG）（B3U）
（B2U）（B2G）（B1U）（AG）（B3G）（B2U）（B1U）（AG）
（B3G）（B1U）
Theelectronicstateoftheinitialguessis1-AG.
LeaveLink401atMonDec2210:
\G03W\l502.exe）
Warning!
Cutoffsforsingle-pointcalculationsused.
ClosedshellSCF:
RequestedconvergenceonRMSdensitymatrix=1.00D-04within128cycles.
RequestedconvergenceonMAXdensitymatrix=1.00D-02.
Requestedconvergenceonenergy=5.00D-05.
Nospecialactionsifenergyrises.
UsingDIISextrapolation,
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