量子化学计算.docx
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量子化学计算
高等物理化学
2012级化学院系分析化学专业
学号20123006
姓名
评分
题目：
PropeneCCCH=0RHF/6-31G（d）Optimization
输入文件：
#TRHF/6-31G（d）OptTest
PropeneCCCH=0RHF/6-31G（d）Optimization
01
C
C1R2
C2R31A3
H1R42A430.
H1R52A53180.
H2R61A64180.
H3R72A710.
H3R82A81D8
H3R82A81-D8
Variables:
R2=1.34
R3=1.52
R4=1.079
R5=1.081
R6=1.080
R7=1.089
R8=1.091
A3=120.01
A4=120.02
A5=120.03
A6=120.04
A7=109.469
A8=109.471
D8=120.0
重要计算结果：
**********************************************
Gaussian03:
x86-Win32-G03RevB.058-Nov-2003
21-Nov-2012
**********************************************
Defaultroute:
MaxDisk=2000MB
------------------------
#TRHF/6-31G（d）OptTest
------------------------
----------------------------------------
PropeneCCCH=0RHF/6-31G（d）Optimization
----------------------------------------
SymbolicZ-matrix:
Charge=0Multiplicity=1
C
C1R2
C2R31A3
H1R42A430.0
H1R52A53180.0
H2R61A64180.0
H3R72A710.0
H3R82A81D80
H3R82A81-D80
Variables:
R21.34
R31.52
R41.079
R51.081
R61.08
R71.089
R81.091
A3120.01
A4120.02
A5120.03
A6120.04
A7109.469
A8109.471
D8120.
2tetrahedralanglesreplaced.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Distancematrix（angstroms）:
12345
1C0.000000
2C1.3400000.000000
3C2.4785911.5200000.000000
4H1.0790002.0991842.6675450.000000
5H1.0810002.1009563.4710331.8701440.000000
6H2.1002261.0800002.2618403.0581962.421643
7H2.5566572.1446961.0890002.2799513.636632
8H3.1812342.1462121.0910003.4149754.100188
9H3.1812342.1462121.0910003.4149754.100188
6789
6H0.000000
7H3.1174080.000000
8H2.6156011.7799750.000000
9H2.6156011.7799751.7815960.000000
FrameworkgroupCS[SG（C3H4）,X（H2）]
Deg.offreedom14
Standardorientation:
---------------------------------------------------------------------
CenterAtomicAtomicCoordinates（Angstroms）
NumberNumberTypeXYZ
---------------------------------------------------------------------
1601.2737830.1035070.000000
2600.0000000.5195340.000000
360-1.131308-0.4956230.000000
4101.496877-0.9521770.000000
5102.0786030.8251900.000000
610-0.2236701.5761190.000000
710-0.715732-1.5022100.000000
810-1.745463-0.3557180.890798
910-1.745463-0.355718-0.890798
---------------------------------------------------------------------
Rotationalconstants（GHZ）:
43.54816659.59701128.2759231
57basisfunctions,108primitivegaussians,57cartesianbasisfunctions
12alphaelectrons12betaelectrons
nuclearrepulsionenergy70.7991136702Hartrees.
NAtoms=9NActive=9NUniq=8SFac=1.34D+00NAtFMM=60Big=F
HarrisfunctionalwithIExCor=205diagonalizedforinitialguess.
ExpMin=1.61D-01ExpMax=3.05D+03ExpMxC=4.57D+02IAcc=1IRadAn=1AccDes=1.00D-06
HarFok:
IExCor=205AccDes=1.00D-06IRadAn=1IDoV=1
ScaDFX=1.0000001.0000001.0000001.000000
Initialguessorbitalsymmetries:
Occupied（A'）（A'）（A'）（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"）（A"）
（A'）（A'）（A'）（A"）（A'）（A'）（A"）（A'）（A"）（A'）
（A'）（A'）（A'）（A'）（A'）
Theelectronicstateoftheinitialguessis1-A'.
SCFDone:
E（RHF）=-117.068776140A.U.after12cycles
Convg=0.2618D-08-V/T=2.0015
S**2=0.0000
**********************************************************************
PopulationanalysisusingtheSCFdensity.
**********************************************************************
Orbitalsymmetries:
Occupied（A'）（A'）（A'）（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"）（A"）
（A'）（A'）（A'）（A"）（A'）（A'）（A"）（A'）（A"）（A'）
（A'）（A'）（A'）（A'）（A'）
Theelectronicstateis1-A'.
Alphaocc.eigenvalues---11.23165-11.22025-11.21532-1.05808-0.92434
Alphaocc.eigenvalues---0.75506-0.63505-0.57342-0.56843-0.51915
Alphaocc.eigenvalues---0.48911-0.35184
Alphavirt.eigenvalues--0.188730.256460.280730.296560.32637
Alphavirt.eigenvalues--0.336690.351270.441990.539420.68891
Alphavirt.eigenvalues--0.751840.753560.823450.849340.90408
Alphavirt.eigenvalues--0.912110.952081.031221.135731.16070
Alphavirt.eigenvalues--1.166751.183971.216791.242411.34866
Alphavirt.eigenvalues--1.502171.563751.675711.798372.00766
Alphavirt.eigenvalues--2.064332.186382.307542.370622.41522
Alphavirt.eigenvalues--2.555352.643612.648552.749302.84835
Alphavirt.eigenvalues--3.126763.167984.532994.631944.81013
Condensedtoatoms（allelectrons）:
Mullikenatomiccharges:
1
1C-0.397002
2C-0.133076
3C-0.504025
4H0.171523
5H0.172242
6H0.182182
7H0.170897
8H0.168630
9H0.168630
SumofMullikencharges=0.00000
Atomicchargeswithhydrogenssummedintoheavyatoms:
1
1C-0.053238
2C0.049105
3C0.004133
4H0.000000
5H0.000000
6H0.000000
7H0.000000
8H0.000000
9H0.000000
SumofMullikencharges=0.00000
Electronicspatialextent（au）:
=194.4544
Charge=0.0000electrons
Dipolemoment（field-independentbasis,Debye）:
X=-0.2930Y=0.0330Z=0.0000Tot=0.2948
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
InternalForces:
Max0.000173020RMS0.000045289
Stepnumber4outofamaximumof40
Allquantitiesprintedininternalunits（Hartrees-Bohrs-Radians）
Trusttest=8.35D-01RLast=3.82D-03DXMaxTsetto4.24D-01
Eigenvalues---0.005010.014850.028820.028820.06999
Eigenvalues---0.070820.139860.159260.160000.16000
Eigenvalues---0.161610.168870.210090.334190.34697
Eigenvalues---0.352310.353020.360260.370470.37803
Eigenvalues---0.622481000.000001000.000001000.000001000.00000
Eigenvalues---1000.000001000.000001000.000001000.000001000.00000
Quarticlinearsearchproducedastepof-0.14134.
Iteration1RMS（Cart）=0.00025143RMS（Int）=0.00000002
Iteration2RMS（Cart）=0.00000002RMS（Int）=0.00000001
VariableOldX-DE/DXDeltaXDeltaXDeltaXNewX
（Linear）（Quad）（Total）
R12.49169-0.00017-0.00009-0.00015-0.000252.49145
R22.03532-0.000010.00001-0.00004-0.000032.03529
R32.03267-0.00006-0.000130.00001-0.000122.03255
R42.83974-0.00011-0.000320.00006-0.000252.83949
R52.03921-0.000030.00000-0.00008-0.000072.03914
R62.04915-0.000030.00002-0.00009-0.000082.04907
R72.05415-0.00005-0.000120.00002-0.000102.05405
R82.05415-0.00005-0.000120.00002-0.000102.05405
D10.000000.000000.000000.000000.000000.00000
D23.141590.000000.000000.000000.000003.14159
D33.141590.000000.000000.000000.000003.14159
D40.000000.000000.000000.000000.000000.00000
D50.000000.000000.000000.000000.000000.00000
D62.10517-0.000010.00004-0.00012-0.000082.10509
D7-2.105170.00001-0.000040.000120.00008-2.10509
D83.141590.000000.000000.000000.000003.14159
D9-1.03642-0.000010.00004-0.00012-0.00008-1.03650
D101.036420.00001-0.000040.000120.000081.03650
ItemValueThresholdConverged?
MaximumForce0.0001730.000450YES
RMSForce0.0000450.000300YES
MaximumDisplacement0.0005550.001800YES
RMSDisplacement0.0002510.001200YES
Optimizationcompleted.
--Stationarypointfound.
----------------------------
!
OptimizedParameters!
!
（AngstromsandDegrees）!
----------------------------------------------------
!
NameDefinitionValueDerivativeInfo.!
--------------------------------------------------------------------------------
!
R1R（1,2）1.3185-DE/DX=-0.0002!
!
R2R（1,4）1.077-DE/DX=0.0!
!
R3R（1,5）1.0756-DE/DX=-0.0001!
!
R4R（2,3）1.5027-DE/DX=-0.0001!
!
R5R（2,6）1.0791-DE/DX=0.0!
!
R6R（3,7）1.0844-DE/DX=0.0!
!
R7R（3,8）1.087-DE/DX=0.0!
!
R8R（3,9）1.087-DE/DX=0.0!
!
A1A（2,1,4）121.8546-DE/DX=0.0!
!
A2A（2,1,5）121.6569-DE/DX=0.0!
!
A3A（4,1,5）116.4885-DE/DX=0.0!
!
A4A（1,2,3）125.2499-DE/DX=0.0!
!
A5A（1,2,6）118.8874-DE/DX=0.0!
!
A6A（3,2,6）115.8628-DE/DX=0.0!
!
A7A（2,3,7）111.4469-DE/DX=0.0!
!
A8A（2,3,8）110.9093-DE/DX=0.0!
!
A9A（2,3,9）110.9093-DE/DX=0.0!
!
A10A（7,3,8）108.1995-DE/DX=0.0!
!
A11A（7,3,9）108.1995-DE/DX=0.0!
!
A12A（8,3,9）107.0112-DE/DX=0.0!
!
D1D（4,1,2,3）0.0-DE/DX=0.0!
!
D2D（4,1,2,6）180.0-DE/DX=0.0!
!
D3D（5,1,2,3）180.0-DE/DX=0.0!
!
D4D（5,1,2,6）0.0-DE/DX=0.0!
!
D5D（1,2,3,7）0.0-DE/DX=0.0!
!
D6D（1,2,3,8）120.6174-DE/DX=0.0!
!
D7D（1,2,3,9）-120.6174-DE/DX=0.0!
!
D8D（6,2,3,7）180.0-DE/DX=0.0!
!
D9D（6,2,3,8）-59.3826-DE/DX=0.0!
!
D10D（6,2,3,9）59.3826-DE/DX=0.0!
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Distancematrix（angstroms）:
6789
6H0.000000
7H3.0883930.000000
8H2.5584771.7588980.000000
9H2.5584771.7588981.7477310.000000
FrameworkgroupCS[SG（C3H4）,X（H2）]
Deg.offreedom14
Standardorientation:
---------------------------------------------------------------------
CenterAtomicAtomicCoordinates（Angstroms）
NumberNumberTypeXYZ
---------------------------------------------------------------------
1601.2819470.16471
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