自然电子轨道NBO分析报告方法.docx

自然电子轨道NBO分析报告方法.docx

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自然电子轨道自然电子轨道NBO分析报告方法分析报告方法自然键轨道自然键轨道（NBO）分析方法分析方法分子轨道未经定域化处理，将导致计算结果与我们通常的成键概念有所不同。

例如在乙烯分子中，碳碳之间为双键，但在正则MO中，反映C与C之间成键作用的MO可能有多个，因此根据正则MO的结果，我们无法断定CC是单键还是双键。

此时，通过对正则MO的定域化处理，可以得到通常意义上的成键图像。

正则MO的定域化处理方法较多，其中较为常用的是NBO方法，其使用方法是在输入文件中添加关键词：

POP=NBO以乙烯分子为例：

%mem=32mb#pb3lyp/3-21gpop=nbo进行NBO成键分析TheNBOanalysisofethylene0,1CC,1,CCH,1,CH,2,HCCH,1,CH,2,HCC,3,180.,0H,2,CH,1,HCC,3,180.,0H,2,CH,1,HCC,4,180.,0CC=1.31477CH=1.07363HCC=121.8867EnteringLink1=C:

G03Wl1.exePID=2100.Copyright（c）1988,1990,1992,1993,1995,1998,2003,Gaussian,Inc.AllRightsReserved.ThisistheGaussian（R）03program.ItisbasedonthetheGaussian（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,CarnegieMellonUniversity）,andtheGaussian82（TM）system（copyright1983,CarnegieMellonUniversity）.GaussianisafederallyregisteredtrademarkofGaussian,Inc.Thissoftwarecontainsproprietaryandconfidentialinformation,includingtradesecrets,belongingtoGaussian,Inc.Thissoftwareisprovidedunderwrittenlicenseandmaybeused,copied,transmitted,orstoredonlyinaccordwiththatwrittenlicense.ThefollowinglegendisapplicableonlytoUSGovernmentcontractsunderDFARS:

RESTRICTEDRIGHTSLEGENDUse,duplicationordisclosurebytheUSGovernmentissubjecttorestrictionsassetforthinsubparagraph（c）

（1）（ii）oftheRightsinTechnicalDataandComputerSoftwareclauseatDFARS252.227-7013.Gaussian,Inc.CarnegieOfficePark,Building6,Pittsburgh,PA15106USAThefollowinglegendisapplicableonlytoUSGovernmentcontractsunderFAR:

RESTRICTEDRIGHTSLEGENDUse,reproductionanddisclosurebytheUSGovernmentissubjecttorestrictionsassetforthinsubparagraph（c）oftheCommercialComputerSoftware-RestrictedRightsclauseatFAR52.227-19.Gaussian,Inc.CarnegieOfficePark,Building6,Pittsburgh,PA15106USA-Warning-ThisprogrammaynotbeusedinanymannerthatcompeteswiththebusinessofGaussian,Inc.orwillprovideassistancetoanycompetitorofGaussian,Inc.ThelicenseeofthisprogramisprohibitedfromgivinganycompetitorofGaussian,Inc.accesstothisprogram.Byusingthisprogram,theuseracknowledgesthatGaussian,Inc.isengagedinthebusinessofcreatingandlicensingsoftwareinthefieldofcomputationalchemistryandrepresentsandwarrantstothelicenseethatitisnotacompetitorofGaussian,Inc.andthatitwillnotusethisprograminanymannerprohibitedabove.-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-200322-Dec-2014*%mem=32mbDefaultroute:

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:

G03Wl101.exe）-TheNBOanalysisofethylene-SymbolicZ-matrix:

Charge=0Multiplicity=1CC1CCH1CH2HCCH1CH2HCC3180.0H2CH1HCC3180.0H2CH1HCC4180.0Variables:

CC1.31477CH1.07363HCC121.8867IsotopesandNuclearProperties:

Atom123456IAtWgt=12121111AtmWgt=12.000000012.00000001.00782501.00782501.00782501.0078250IAtSpn=001111AtZEff=0.00000000.00000000.00000000.00000000.00000000.0000000AtQMom=0.00000000.00000000.00000000.00000000.00000000.0000000AtGFac=0.00000000.00000002.79284602.79284602.79284602.7928460LeaveLink101atMonDec2210:

12:

152014,MaxMem=4194304cpu:

0.0（EnterC:

G03Wl202.exe）Inputorientation:

-CenterAtomicAtomicCoordinates（Angstroms）NumberNumberTypeXYZ-1600.0000000.0000000.0000002600.0000000.0000001.3147703100.9116130.000000-0.567136410-0.9116130.000000-0.567136510-0.9116130.0000001.8819066100.9116130.0000001.881906-Distancematrix（angstroms）:

123451C0.0000002C1.3147700.0000003H1.0736302.0910780.0000004H1.0736302.0910781.8232260.0000005H2.0910781.0736303.0531882.4490410.0000006H2.0910781.0736302.4490413.0531881.82322666H0.000000StoichiometryC2H4FrameworkgroupD2HC2（C.C）,SG（H4）Deg.offreedom3FullpointgroupD2HNOp8LargestAbeliansubgroupD2HNOp8LargestconciseAbeliansubgroupD2NOp4Standardorientation:

-CenterAtomicAtomicCoordinates（Angstroms）NumberNumberTypeXYZ-1600.0000000.0000000.6573852600.0000000.000000-0.6573853100.0000000.9116131.2245214100.000000-0.9116131.2245215100.000000-0.911613-1.2245216100.0000000.911613-1.224521-Rotationalconstants（GHZ）:

150.851941230.784900625.5672912LeaveLink202atMonDec2210:

12:

152014,MaxMem=4194304cpu:

0.0（EnterC:

G03Wl301.exe）Standardbasis:

3-21G（6D,7F）Thereare7symmetryadaptedbasisfunctionsofAGsymmetry.Thereare0symmetryadaptedbasisfunctionsofB1Gsymmetry.Thereare2symmetryadaptedbasisfunctionsofB2Gsymmetry.Thereare4symmetryadaptedbasisfunctionsofB3Gsymmetry.Thereare0symmetryadaptedbasisfunctionsofAUsymmetry.Thereare7symmetryadaptedbasisfunctionsofB1Usymmetry.Thereare4symmetryadaptedbasisfunctionsofB2Usymmetry.Thereare2symmetryadaptedbasisfunctionsofB3Usymmetry.Integralbufferswillbe262144wordslong.Raffenetti2integralformat.Two-electronintegralsymmetryisturnedon.26basisfunctions,42primitivegaussians,26cartesianbasisfunctions8alphaelectrons8betaelectronsnuclearrepulsionenergy33.7515964359Hartrees.IExCor=402DFT=TEx=B+HFCorr=LYPExCW=0ScaHFX=0.200000ScaDFX=0.8000000.7200001.0000000.810000IRadAn=0IRanWt=-1IRanGd=0ICorTp=0NAtoms=6NActive=6NUniq=2SFac=5.66D+00NAtFMM=60Big=FLeaveLink301atMonDec2210:

12:

162014,MaxMem=4194304cpu:

0.0（EnterC:

G03Wl302.exe）NPDir=0NMtPBC=1NCelOv=1NCel=1NClECP=1NCelD=1NCelK=1NCelE2=1NClLst=1CellRange=0.0.One-electronintegralscomputedusingPRISM.One-electronintegralsymmetryusedinSTVIntNBasis=26RedAO=TNBF=70240742NBsUse=261.00D-06NBFU=70240742PrecomputingXCquadraturegridusingIXCGrd=2IRadAn=0IRanWt=-1IRanGd=0.NRdTot=359NPtTot=45406NUsed=47035NTot=47051NSgBfM=26262626.LeaveLink302atMonDec2210:

12:

162014,MaxMem=4194304cpu:

0.0（EnterC:

G03Wl303.exe）DipDrv:

MaxL=1.LeaveLink303atMonDec2210:

12:

162014,MaxMem=4194304cpu:

0.0（EnterC:

G03Wl401.exe）HarrisfunctionalwithIExCor=402diagonalizedforinitialguess.ExpMin=1.83D-01ExpMax=1.72D+02ExpMxC=1.72D+02IAcc=1IRadAn=1AccDes=1.00D-06HarFok:

IExCor=402AccDes=1.00D-06IRadAn=1IDoV=1ScaDFX=1.0000001.0000001.0000001.000000HarrisEn=-78.2050951851189Initialguessorbitalsymmetries:

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:

12:

162014,MaxMem=4194304cpu:

0.0（EnterC:

G03Wl502.exe）Warning!

Cutoffsforsingle-pointcalculationsused.ClosedshellSCF:

RequestedconvergenceonRMSdensitymatrix=1.00D-04within128cycles.RequestedconvergenceonMAXdensitymatrix=1.00D-02.Requestedconvergenceonenergy=5.00D-05.Nospecialactionsifenergyrises.UsingDIISextrapolation,IDIIS=1040.Integralsymmetryusagewillbedecideddynamically.47034wordsusedforstorageofprecomputedgrid.KeepR1integralsinmemoryincanonicalform,NReq=537976.IEnd=66709IEndB=66709NGot=4194304MDV=4083148LenX=4083148SymmetrynotusedinFoFDir.MinBra=0MaxBra=1Meth=1.IRaf=0NMat=1IRICut=1DoRegI=TDoRafI=FISym2E=0JSym2E=0.Cycle1Pass1IDiag1:

E=-78.0698393698835DIIS:

error=6.31D-02atcycle1NSaved=1.NSaved=1IEnMin=1EnMin=-78.0698393698835IErMin=1ErrMin=6.31D-02ErrMax=6.31D-02EMaxC=1.00D-01BMatC=8.34D-02BMatP=8.34D-02IDIUse=3WtCom=3.69D-01WtEn=6.31D-01Coeff-Com:

0.100D+01Coeff-En:

0.100D+01Coeff:

0.100D+01Gap=0.296Goal=NoneShift=0.000GapD=0.296DampG=1.000DampE=0.500DampFc=0.5000IDamp=-1.Dampingcurrentiterationby5.00D-01RMSDP=2.19D-02MaxDP=1.08D-01OVMax=1.56D-01Cycle2Pass1IDiag1:

E=-78.1160719860205Delta-E=-0.046232616137Rises=FDamp=TDIIS:

error=6.35D-03atcycle2NSaved=2.NSaved=2IEnMin=2EnMin=-78.1160719860205IErMin=2ErrMin=6.35D-03ErrMax=6.35D-03EMaxC=1.00D-01BMatC=1.02D-03BMatP=8.34D-02IDIUse=3WtCom=9.37D-01WtEn=6.35D-02Coeff-Com:

-0.313D-010.103D+01Coeff-En:

0.000D+000.100D+01Coeff:

-0.293D-010.103D+01Gap=0.301Goal=NoneShift=0.000RMSDP=1.90D-03MaxDP=8.30D-03DE=-4.62D-02OVMax=7.45D-02Cycle3Pass1IDiag1:

E=-78.1603678598281Delta-E=-0.044295873808Rises=FDamp=FDIIS:

error=6.21D-04atcycle3NSaved=3.NSaved=3IEnMin=3EnMin=-78.1603678598281IErMin=3ErrMin=6.21D-04ErrMax=6.21D-04EMaxC=1.00D-01BMatC=6.84D-06BMatP=1.02D-03IDIUse=3WtCom=9.94D-01WtEn=6.21D-03Coeff-Com:

-0.592D-020.384D-010.967D+00Coeff-En:

0.000D+000.000D+000.100D+01Coeff:

-0.588D-020.382D-010.968D+00Gap=0.299Goal=Non