溴乙烷高斯程序应用.docx

溴乙烷高斯程序应用.docx

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溴乙烷高斯程序应用

高斯程序应用

1、用HyperChem程序画分子图：

2、设置工作环境：

3、格式转化：

4、分子构型进行优化：

5、优化结果：

EnteringLink1=F:

\G94W\l1.exePID=5732.

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:

RESTRICTEDRIGHTSLEGEND

Use,duplicationordisclosurebytheUSGovernmentissubject

torestrictionsassetforthinsubparagraph（c）

（1）（ii）ofthe

RightsinTechnicalDataandComputerSoftwareclauseatDFARS

252.227-7013.

Gaussian,Inc.

CarnegieOfficePark,Building6,Pittsburgh,PA15106USA

ThefollowinglegendisapplicableonlytoUSGovernment

contractsunderFAR:

RESTRICTEDRIGHTSLEGEND

Use,reproductionanddisclosurebytheUSGovernmentissubject

torestrictionsassetforthinsubparagraph（c）ofthe

CommercialComputerSoftware-RestrictedRightsclauseatFAR

52.227-19.

Gaussian,Inc.

CarnegieOfficePark,Building6,Pittsburgh,PA15106USA

---------------------------------------------------------------

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

12-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;

------

溴乙烷

------

SymbolicZ-matrix:

Charge=0Multiplicity=1

C

C1R2

H1R32A3

H1R42A43D40

H1R52A53D50

H2R61A63D60

H2R71A76D70

Br2R81A86D80

Variables:

R21.54

R31.09021

R41.0887

R51.08951

R61.08926

R71.08998

R81.90999

A3109.44878

A4109.47688

A5109.46169

A6109.46629

A7109.45294

A8109.48196

D4119.98722

D5-119.95934

D6180.

D7-120.00764

D8120.0251

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Bernyoptimization.

Initializationpass.

----------------------------

!

InitialParameters!

!

（AngstromsandDegrees）!

-------------------------------------------------

!

NameDefinitionValueDerivativeInfo.!

-----------------------------------------------------------------------------

!

R1R（2,1）1.54estimateD2E/DX2!

!

R2R（3,1）1.0902estimateD2E/DX2!

!

R3R（4,1）1.0887estimateD2E/DX2!

!

R4R（5,1）1.0895estimateD2E/DX2!

!

R5R（6,2）1.0893estimateD2E/DX2!

!

R6R（7,2）1.09estimateD2E/DX2!

!

R7R（8,2）1.91estimateD2E/DX2!

!

A1A（2,1,3）109.4488estimateD2E/DX2!

!

A2A（2,1,4）109.4769estimateD2E/DX2!

!

A3A（3,1,4）109.4692estimateD2E/DX2!

!

A4A（2,1,5）109.4617estimateD2E/DX2!

!

A5A（3,1,5）109.454estimateD2E/DX2!

!

A6A（4,1,5）109.5168estimateD2E/DX2!

!

A7A（1,2,6）109.4663estimateD2E/DX2!

!

A8A（1,2,7）109.4529estimateD2E/DX2!

!

A9A（6,2,7）109.4891estimateD2E/DX2!

!

A10A（1,2,8）109.482estimateD2E/DX2!

!

A11A（6,2,8）109.4888estimateD2E/DX2!

!

A12A（7,2,8）109.4483estimateD2E/DX2!

!

D1D（6,2,1,3）180.estimateD2E/DX2!

!

D2D（6,2,1,4）-60.0128estimateD2E/DX2!

!

D3D（6,2,1,5）60.0407estimateD2E/DX2!

!

D4D（7,2,1,3）59.9924estimateD2E/DX2!

!

D5D（7,2,1,4）179.9796estimateD2E/DX2!

!

D6D（7,2,1,5）-59.967estimateD2E/DX2!

!

D7D（8,2,1,3）-59.9749estimateD2E/DX2!

!

D8D（8,2,1,4）60.0123estimateD2E/DX2!

!

D9D（8,2,1,5）-179.9342estimateD2E/DX2!

-----------------------------------------------------------------------------

TrustRadius=3.00E-01FncErr=1.00E-07GrdErr=1.00E-07

Numberofstepsinthisrun=38maximumallowednumberofsteps=100.

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Inputorientation:

----------------------------------------------------------

CenterAtomicCoordinates（Angstroms）

NumberNumberXYZ

----------------------------------------------------------

16.000000.000000.000000

26.000000.0000001.540000

311.028000.000000-.363000

41-.513000-.889000-.363000

51-.513000.890000-.363000

61-1.027000.0000001.903000

71.514000.8900001.903000

835.901000-1.5590002.177000

----------------------------------------------------------

Distancematrix（angstroms）:

12345

1C.000000

2C1.540000.000000

3H1.0902082.162913.000000

4H1.0886962.1621511.779045.000000

5H1.0895132.1625631.7795451.779000.000000

6H2.1624381.0892653.0590492.4878252.488182

7H2.1628001.0899842.4881823.0584842.487868

8Br2.8251751.9099872.9829872.9832693.801131

678

6H.000000

7H1.779545.000000

8Br2.4945422.494483.000000

StoichiometryC2H5Br

FrameworkgroupC1[X（C2H5Br）]

Deg.offreedom18

FullpointgroupC1NOp1

LargestAbeliansubgroupC1NOp1

LargestconciseAbeliansubgroupC1NOp1

Standardorientation:

----------------------------------------------------------

CenterAtomicCoordinates（Angstroms）

NumberNumberXYZ

----------------------------------------------------------

162.030997-.412589-.000277

26.972900.706353-.000078

311.906732-1.029852.889722

411.907587-1.028727-.889323

513.026799.029468.000862

611.0968011.323272-.889211

711.0965751.322742.890334

835-.773082-.067985-.000007

----------------------------------------------------------

Rotationalconstants（GHZ）:

29.34384753.95175483.6429341

Isotopes:

C-12,C-12,H-1,H-1,H-1,H-1,H-1,Br-79

Standardbasis:

6-31G（d）（6D,7F）

Thereare70symmetryadaptedbasisfunctionsofAsymmetry.

Crudeestimateofintegralsetexpansionfromredundantintegrals=1.000.

Integralbufferswillbe262144wordslong.

Raffenetti1integralformat.

Two-electronintegralsymmetryisturnedon.

70basisfunctions159primitivegaussians

26alphaelectrons26betaelectrons

nuclearrepulsionenergy166.3247173715Hartrees.

One-electronintegralscomputedusingPRISM.

Thesmallesteigenvalueoftheoverlapmatrixis7.525E-04

ProjectedHuckelGuess.

RequestedconvergenceonRMSdensitymatrix=1.00E-08within64cycles.

RequestedconvergenceonMAXdensitymatrix=1.00E-06.

KeepR1integralsinmemoryincanonicalform,NReq=3539693.

SCFDone:

E（RHF）=-2648.53672793A.U.after12cycles

Convg=.8524E-08-V/T=2.0044

S**2=.0000

**********************************************************************

PopulationanalysisusingtheSCFdensity.

**********************************************************************

Alphaocc.eigenvalues---490.04914-64.46166-58.60077-58.59914-58.59910

Alphaocc.eigenvalues---11.29046-11.23426-9.71054-7.45967-7.45113

Alphaocc.eigenvalues---7.45111-3.19833-3.19429-3.19426-3.18453

Alphaocc.eigenvalues---3.18452-1.08739-.96290-.83390-.64578

Alphaocc.eigenvalues---.60301-.54189-.52701-.48544-.39510

Alphaocc.eigenvalues---.39308

Alphavirt.eigenvalues--.17698.24323.28738.29005.30991

Alphavirt.eigenvalues--.31954.35739.44717.61234.62712

Alphavirt.eigenvalues--.65202.65917.66089.70967.71388

Alphavirt.eigenvalues--.76450.78048.78965.92592.99895

Alphavirt.eigenvalues--1.033991.086861.128941.159191.20615

Alphavirt.eigenvalues--1.206691.228911.397861.713881.79893

Alphavirt.eigenvalues--1.850171.857192.206282.290562.29307

Alphavirt.eigenvalues--2.491832.592152.616112.632962.90748

Alphavirt.eigenvalues--4.533574.767289.2907074.52302

Condensedtoatoms（allelectrons）:

123456

1C5.138115.321177.393378.393424.380688-.039053

2C.3211775.076072-.039341-.039324-.035600.38