自然电子轨道NBO分析方法.docx
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自然电子轨道NBO分析方法.docx
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自然电子轨道NBO分析方法
自然键轨道(NBO)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C—C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
TheNBOanalysisofethylene
0,1
C
C,1,CC
H,1,CH,2,HCC
H,1,CH,2,HCC,3,180.,0
H,2,CH,1,HCC,3,180.,0
H,2,CH,1,HCC,4,180.,0
CC=1.31477
CH=1.07363
HCC=121.8867
EnteringLink1=C:
\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
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---------------------------------------------------------------
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---------------------------------------------------------------
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:
12:
152014,MaxMem=4194304cpu:
0.0
(EnterC:
\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:
---------------------------------------------------------------------
CenterAtomicAtomicCoordinates(Angstroms)
NumberNumberTypeXYZ
---------------------------------------------------------------------
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:
12:
152014,MaxMem=4194304cpu:
0.0
(EnterC:
\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:
12:
162014,MaxMem=4194304cpu:
0.0
(EnterC:
\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:
12:
162014,MaxMem=4194304cpu:
0.0
(EnterC:
\G03W\l303.exe)
DipDrv:
MaxL=1.
LeaveLink303atMonDec2210:
12:
162014,MaxMem=4194304cpu:
0.0
(EnterC:
\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:
12:
162014,MaxMem=4194304cpu:
0.0
(EnterC:
\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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