甲醇高斯程序应用.docx
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甲醇高斯程序应用
甲醇分子高斯程序应用
用HyperChem程序画分子图
转化保存格式
进行优化
进行单点计算
进行振动分析
进行核磁分析
计算结果输出：
优化结果
EnteringLink1=C:
\E盘学习\G94W_1\G94W\l1.exePID=4736.
Copyright（c）1988,1990,1992,1993,1995Gaussian,Inc.
AllRightsReserved.
ThisispartoftheGaussian94（TM）systemofprograms.Itis
basedonthetheGaussian92（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
（copyright1983CarnegieMellonUniversity）.Gaussianisa
federallyregisteredtrademarkofGaussian,Inc.
Thissoftwareisprovidedunderwrittenlicenseandmaybe
used,copied,transmitted,orstoredonlyinaccordwiththat
writtenlicense.
ThefollowinglegendisapplicableonlytoUSGovernment
contractsunderDFARS:
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Use,duplicationordisclosurebytheUSGovernmentissubject
torestrictionsassetforthinsubparagraph（c）
（1）（ii）ofthe
RightsinTechnicalDataandComputerSoftwareclauseatDFARS
252.227-7013.
Gaussian,Inc.
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ThefollowinglegendisapplicableonlytoUSGovernment
contractsunderFAR:
RESTRICTEDRIGHTSLEGEND
Use,reproductionanddisclosurebytheUSGovernmentissubject
torestrictionsassetforthinsubparagraph（c）ofthe
CommercialComputerSoftware-RestrictedRightsclauseatFAR
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Gaussian,Inc.
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---------------------------------------------------------------
Warning--Thisprogrammaynotbeusedinanymannerthat
competeswiththebusinessofGaussian,Inc.orwillprovide
assistancetoanycompetitorofGaussian,Inc.Thelicensee
ofthisprogramisprohibitedfromgivinganycompetitorof
Gaussian,Inc.accesstothisprogram.Byusingthisprogram,
theuseracknowledgesthatGaussian,Inc.isengagedinthe
businessofcreatingandlicensingsoftwareinthefieldof
computationalchemistryandrepresentsandwarrantstothe
licenseethatitisnotacompetitorofGaussian,Inc.andthat
itwillnotusethisprograminanymannerprohibitedabove.
---------------------------------------------------------------
Citethisworkas:
Gaussian94,RevisionE.1,
M.J.Frisch,G.W.Trucks,H.B.Schlegel,P.M.W.Gill,
B.G.Johnson,M.A.Robb,J.R.Cheeseman,T.Keith,
G.A.Petersson,J.A.Montgomery,K.Raghavachari,
M.A.Al-Laham,V.G.Zakrzewski,J.V.Ortiz,J.B.Foresman,
J.Cioslowski,B.B.Stefanov,A.Nanayakkara,M.Challacombe,
C.Y.Peng,P.Y.Ayala,W.Chen,M.W.Wong,J.L.Andres,
E.S.Replogle,R.Gomperts,R.L.Martin,D.J.Fox,
J.S.Binkley,D.J.Defrees,J.Baker,J.P.Stewart,
M.Head-Gordon,C.Gonzalez,andJ.A.Pople,
Gaussian,Inc.,PittsburghPA,1995.
*********************************************
Gaussian94:
x86-Win32-G94RevE.123-Nov-1996
05-Jan-1911
*********************************************
---------------
#HF/6-31G*opt
---------------
1/18=20,38=1/1,3;
2/9=110,12=2,17=6,18=5/2;
3/5=1,6=6,7=1,11=9,25=1,30=1/1,2,3;
4//1;
5/5=2,38=4/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7//1,2,3,16;
1//3
（1）;
99//99;
2/9=110/2;
3/5=1,6=6,7=1,11=9,25=1,30=1/1,2,3;
4/5=5,16=2/1;
5/5=2,38=4/2;
7//1,2,3,16;
1//3（-5）;
2/9=110/2;
3/5=1,6=6,7=1,11=9,25=1,30=1,39=1/1,3;
6/7=2,8=2,9=2,10=2,28=1/1;
99/9=1/99;
----
甲醇
----
SymbolicZ-matrix:
Charge=0Multiplicity=1
C
O1R2
H1R32A3
H1R42A43D40
H1R42A43-D40
H2R61A63180.0
Variables:
R21.43
R31.08926
R41.08998
R60.96085
A3109.46629
A4109.45294
A6109.45327
D4120.00764
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Bernyoptimization.
Initializationpass.
----------------------------
!
InitialParameters!
!
（AngstromsandDegrees）!
-------------------------------------------------
!
NameDefinitionValueDerivativeInfo.!
-----------------------------------------------------------------------------
!
R1R（2,1）1.43estimateD2E/DX2!
!
R2R（3,1）1.0893estimateD2E/DX2!
!
R3R（4,1）1.09estimateD2E/DX2!
!
R4R（5,1）1.09estimateD2E/DX2!
!
R5R（6,2）0.9609estimateD2E/DX2!
!
A1A（2,1,3）109.4663estimateD2E/DX2!
!
A2A（2,1,4）109.4529estimateD2E/DX2!
!
A3A（3,1,4）109.4891estimateD2E/DX2!
!
A4A（2,1,5）109.4529estimateD2E/DX2!
!
A5A（3,1,5）109.4891estimateD2E/DX2!
!
A6A（4,1,5）109.477estimateD2E/DX2!
!
A7A（1,2,6）109.4533estimateD2E/DX2!
!
D1D（6,2,1,3）180.estimateD2E/DX2!
!
D2D（6,2,1,4）-59.9924estimateD2E/DX2!
!
D3D（6,2,1,5）59.9924estimateD2E/DX2!
-----------------------------------------------------------------------------
TrustRadius=3.00E-01FncErr=1.00E-07GrdErr=1.00E-07
Numberofstepsinthisrun=25maximumallowednumberofsteps=100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Inputorientation:
----------------------------------------------------------
CenterAtomicCoordinates（Angstroms）
NumberNumberXYZ
----------------------------------------------------------
16.000000.000000.000000
28.000000.0000001.430000
311.027000.000000-.363000
41-.514000-.890000-.363000
51-.514000.890000-.363000
61-.906000.0000001.750000
----------------------------------------------------------
Distancematrix（angstroms）:
12345
1C.000000
2O1.430000.000000
3H1.0892652.066296.000000
4H1.0899842.0666751.779545.000000
5H1.0899842.0666751.7795451.780000.000000
6H1.970618.9608522.8637842.3260552.326055
6
6H.000000
StoichiometryCH4O
FrameworkgroupCS[SG（CH2O）,X（H2）]
Deg.offreedom8
FullpointgroupCSNOp2
LargestAbeliansubgroupCSNOp2
LargestconciseAbeliansubgroupCSNOp2
Standardorientation:
----------------------------------------------------------
CenterAtomicCoordinates（Angstroms）
NumberNumberXYZ
----------------------------------------------------------
16-.050389.672278.000000
28-.050389-.757722.000000
31-1.0773891.035278.000000
41.4636111.035278.890000
51.4636111.035278-.890000
61.855611-1.077722.000000
----------------------------------------------------------
Rotationalconstants（GHZ）:
128.220352424.604118723.7392870
Isotopes:
C-12,O-16,H-1,H-1,H-1,H-1
Standardbasis:
6-31G（d）（6D,7F）
Thereare28symmetryadaptedbasisfunctionsofA'symmetry.
Thereare10symmetryadaptedbasisfunctionsofA"symmetry.
Crudeestimateofintegralsetexpansionfromredundantintegrals=1.645.
Integralbufferswillbe262144wordslong.
Raffenetti1integralformat.
Two-electronintegralsymmetryisturnedon.
38basisfunctions72primitivegaussians
9alphaelectrons9betaelectrons
nuclearrepulsionenergy40.1978964472Hartrees.
One-electronintegralscomputedusingPRISM.
Thesmallesteigenvalueoftheoverlapmatrixis9.720E-03
ProjectedINDOGuess.
Initialguessorbitalsymmetries:
Occupied（A'）（A'）（A'）（A'）（A'）（A"）（A'）（A'）（A"）
Virtual（A'）（A'）（A"）（A'）（A'）（A'）（A'）（A'）（A"）（A'）
（A'）（A'）（A"）（A'）（A'）（A'）（A'）（A"）（A"）（A'）
（A'）（A'）（A"）（A'）（A'）（A'）（A'）（A"）（A"）
RequestedconvergenceonRMSdensitymatrix=1.00E-08within64cycles.
RequestedconvergenceonMAXdensitymatrix=1.00E-06.
KeepR1integralsinmemoryincanonicalform,NReq=723889.
SCFDone:
E（RHF）=-115.033851898A.U.after12cycles
Convg=.2636E-08-V/T=2.0024
S**2=.0000
**********************************************************************
PopulationanalysisusingtheSCFdensity.
**********************************************************************
OrbitalSymmetries:
Occupied（A'）（A'）（A'）（A'）（A'）（A"）（A'）（A'）（A"）
Virtual（A'）（A'）（A'）（A"）（A'）（A'）（A"）（A'）（A'）（A"）
（A'）（A'）（A'）（A"）（A'）（A'）（A'）（A"）（A'）（A"）
（A'）（A'）（A"）（A'）（A"）（A'）（A'）（A'）（A'）
Theelectronicstateis1-A'.
Alphaocc.eigenvalues---20.55434-11.27153-1.34460-.92413-.68075
Alphaocc.eigenvalues---.61732-.59095-.49609-.44321
Alphavirt.eigenvalues--.22349.27737.32348.32569.37628
Alphavirt.eigenvalues--.76644.77058.784941.052001.12991
Alphavirt.eigenvalues--1.140591.185151.206491.250781.27403
Alphavirt.eigenvalues--1.414001.713801.766971.878702.04301
Alphavirt.eigenvalues--2.376482.404372.503272.683622.70514
Alphavirt.eigenvalues--2.799893.151314.119974.64152
Condensedtoatoms（allelectrons）:
123456
1C4.791384.212919.398288.392755.392755-.024597
2O.2129198.375395-.030829-.038966-.038966.260486
3H.398288-.030829.515283-.032341-.032341.004601
4H.392755-.038966-.032341.578171-.041056-.003784
5H.392755-.038966-.032341-.041056.578171-.003784
6H-.024597.260486.004601-.003784-.003784.331314
Totalatomiccharges:
1
1C-.163505
2O-.740038
3H.177339
4H.145220
5H.145220
6H.435764
SumofMullikencharges=.00000
Atomicchargeswithhydrogenssummedintoheavyatoms:
1
1C.304274
2O-.304274
3H.000000
4H.000000
5H.000000
6H.000000
SumofMullikencharges=.00000
Electronicspatialextent（au）:
=84.2067
Charge=.0000electrons
Dipolemoment（Debye）:
X=1.5518Y=1.1741Z=.0000Tot=1.9459
Quadrupolemoment（Debye-Ang）:
XX=-11.5475YY=-13.0321ZZ=-13.6352
XY=-2.3623XZ=.0000YZ=.0000
Octapolemoment（Debye-Ang**2）:
XXX=1.3589YYY=-3.6172ZZZ=.0000XYY=2.3711
XXY=-2.1731XXZ=.0000XZZ=
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