Cite this work as:
Gaussian 98, Revision A.6,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery,
Jr.,
R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam,
A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi,
V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo,
S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui,
K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari,
J. B. Foresman, J. Cioslowski, J. V. Ortiz, B. B. Stefanov, G.
Liu,
A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin,
D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara,
C. Gonzalez, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen,
M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon,
E. S. Replogle, and J. A. Pople,
Gaussian, Inc., Pittsburgh PA, 1998.
***************************************
Gaussian 98: SGI-G98RevA.6 19-Oct-1998
28-Apr-2000
***************************************
%chk=co.chk
-------------------------
#b3lyp/6-31G(d) fopt freq
-------------------------
1/14=-1,18=20,26=3,38=1/1,3;
2/9=110,14=103,17=6,18=5/2;
3/5=1,6=6,7=1,11=2,25=1,30=1/1,2,3;
4//1;
5/5=2,38=4,42=-5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7//1,2,3,16;
1/14=-1,18=20/3(1);
99//99;
2/9=110/2;
3/5=1,6=6,7=1,11=2,25=1,30=1/1,2,3;
4/5=5,16=2/1;
5/5=2,38=4,42=-5/2;
7//1,2,3,16;
1/14=-1,18=20/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
--------------------------------------
CO optimization and frequency analysis
--------------------------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C
O
1 B1
Variables:
B1
1.2
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
------------------------
-------------------------
! Name Definition
Value Derivative
Info.
!
-----------------------------------------------------------------------------
! R1 R(1,2)
1.2 estimate
D2E/DX2
!
-----------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
Number of steps in this run= 20 maximum allowed number
of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic
Atomic
Coordinates (Angstroms)
Number Number
Type
X Y
Z
---------------------------------------------------------------------
1
6
0 0.000000
0.000000 0.000000
2
8
0 0.000000
0.000000 1.200000
---------------------------------------------------------------------
Stoichiometry CO
Framework group C*V[C*(CO)]
Deg. of freedom 1
Full point group
C*V NOp 4
Largest Abelian subgroup
C2V NOp 4
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic
Atomic
Coordinates (Angstroms)
Number Number
Type
X Y
Z
---------------------------------------------------------------------
1
6
0 0.000000
0.000000 -0.685714
2
8
0 0.000000
0.000000 0.514286
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000
51.1883035 51.1883035
Isotopes: C-12,O-16
Standard basis: 6-31G(d) (6D, 7F)
There are 16 symmetry adapted basis functions
of A1 symmetry.
There are 2 symmetry adapted basis functions
of A2 symmetry.
There are 6 symmetry adapted basis functions
of B1 symmetry.
There are 6 symmetry adapted basis functions
of B2 symmetry.
Crude estimate of integral set expansion from redundant integrals=1.000.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
30 basis functions
56 primitive gaussians
7 alpha electrons
7 beta electrons
nuclear repulsion energy
21.1670899600 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 30 RedAO= T NBF=
16 2 6
6
NBsUse= 30 1.00D-04 NBFU=
16 2 6
6
Projected INDO Guess.
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG)
(SG) (PI) (PI) (SG)
Virtual (PI) (PI)
(SG) (SG) (SG) (SG) (?A) (?A) (SG) (SG)
(SG) (SG) (DLTA) (?A) (DLTA) (PI) (PI) (PI) (PI)
(PI) (PI) (PI) (PI)
Requested convergence on RMS density matrix=1.00D-08 within
64 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Keep R1 and R2 integrals in memory in canonical form, NReq=
654211.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral
accuracy.
SCF Done: E(RB+HF-LYP) = -113.301902417
A.U. after 12 cycles
Convg = 0.2488D-08
-V/T = 2.0110
S**2 = 0.0000
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital Symmetries:
Occupied (SG) (SG) (SG)
(SG) (PI) (PI) (SG)
Virtual (PI) (PI)
(SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI)
(SG) (PI) (PI) (DLTA) (DLTA) (DLTA) (DLTA) (SG)
(PI) (PI) (SG) (SG) (SG)
The electronic state is 1-SG.
Alpha occ. eigenvalues -- -19.25911 -10.32337
-1.12364 -0.57026 -0.44746
Alpha occ. eigenvalues -- -0.44746 -0.37692
Alpha virt. eigenvalues -- -0.04508 -0.04508
0.25254 0.51316 0.51316
Alpha virt. eigenvalues -- 0.57098
0.65858 0.80371 0.91463 0.91463
Alpha virt. eigenvalues -- 1.34617
1.49869 1.49869 1.50011 1.50011
Alpha virt. eigenvalues -- 1.91072
1.91073 2.27789 2.53227 2.53227
Alpha virt. eigenvalues -- 2.86533
3.61689 3.88503
Condensed to
atoms (all electrons):
1 2
1 C 5.257357 0.524202
2 O 0.524202 7.694239
Total atomic charges:
1
1 C 0.218441
2 O -0.218441
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 C 0.218441
2 O -0.218441
Sum of Mulliken charges= 0.00000
Electronic spatial extent (au): <R**2>=
41.3884
Charge= 0.0000 electrons
Dipole moment (Debye):
X= 0.0000
Y= 0.0000 Z=
-0.1463 Tot= 0.1463
Quadrupole moment (Debye-Ang):
XX= -10.0004 YY= -10.0004
ZZ= -11.9541
XY= 0.0000 XZ=
0.0000 YZ= 0.0000
Octapole moment (Debye-Ang**2):
XXX= 0.0000 YYY=
0.0000 ZZZ= 5.8058 XYY=
0.0000
XXY= 0.0000 XXZ=
1.0603 XZZ= 0.0000 YZZ=
0.0000
YYZ= 1.0603 XYZ=
0.0000
Hexadecapole moment (Debye-Ang**3):
XXXX= -8.0279 YYYY= -8.0279
ZZZZ= -36.9422 XXXY= 0.0000
XXXZ= 0.0000 YYYX=
0.0000 YYYZ= 0.0000 ZZZX=
0.0000
ZZZY= 0.0000 XXYY=
-2.6760 XXZZ= -6.9247 YYZZ= -6.9247
XXYZ= 0.0000 YYXZ=
0.0000 ZZXY= 0.0000
N-N= 2.116708996000D+01 E-N=-3.078743066774D+02 KE= 1.120728635701D+02
Symmetry A1 KE= 1.040247707395D+02
Symmetry A2 KE= 0.000000000000D+00
Symmetry B1 KE= 4.024046415294D+00
Symmetry B2 KE= 4.024046415292D+00
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic
Forces (Hartrees/Bohr)
Number Number
X
Y
Z
-------------------------------------------------------------------
1
6 0.000000000
0.000000000 0.119828440
2
8 0.000000000
0.000000000 -0.119828440
-------------------------------------------------------------------
Cartesian Forces: Max 0.119828440
RMS 0.069182982
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.119828440
RMS 0.119828440
Search for a local minimum.
Step number 1 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Second derivative matrix not updated -- first step.
The second derivative matrix:
R1
R1
1.04823
Eigenvalues --- 1.04823
RFO step: Lambda=-1.35237014D-02.
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.07980327 RMS(Int)=
0.00000000
Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)=
0.00000000
Variable Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear) (Quad) (Total)
R1 2.26767
-0.11983 0.00000 -0.11286 -0.11286
2.15481
Item
Value Threshold Converged?
Maximum Force
0.119828 0.000450 NO
RMS Force
0.119828 0.000300 NO
Maximum Displacement 0.056429
0.001800 NO
RMS Displacement
0.079803 0.001200 NO
Predicted change in Energy=-6.675724D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic
Atomic
Coordinates (Angstroms)
Number Number
Type
X Y
Z
---------------------------------------------------------------------
1
6
0 0.000000
0.000000 -0.655853
2
8
0 0.000000
0.000000 0.484425
---------------------------------------------------------------------
Stoichiometry CO
Framework group C*V[C*(CO)]
Deg. of freedom 1
Full point group
C*V NOp 4
Largest Abelian subgroup
C2V NOp 4
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic
Atomic
Coordinates (Angstroms)
Number Number
Type
X Y
Z
---------------------------------------------------------------------
1
6
0 0.000000
0.000000 -0.651587
2
8
0 0.000000
0.000000 0.488690
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000
56.6907234 56.6907234
Isotopes: C-12,O-16
Standard basis: 6-31G(d) (6D, 7F)
There are 16 symmetry adapted basis functions
of A1 symmetry.
There are 2 symmetry adapted basis functions
of A2 symmetry.
There are 6 symmetry adapted basis functions
of B1 symmetry.
There are 6 symmetry adapted basis functions
of B2 symmetry.
Crude estimate of integral set expansion from redundant integrals=1.000.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
30 basis functions
56 primitive gaussians
7 alpha electrons
7 beta electrons
nuclear repulsion energy
22.2757218644 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 30 RedAO= T NBF=
16 2 6
6
NBsUse= 30 1.00D-04 NBFU=
16 2 6
6
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG)
(SG) (PI) (PI) (SG)
Virtual (PI) (PI)
(SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI)
(SG) (PI) (PI) (DLTA) (DLTA) (DLTA) (DLTA) (SG)
(PI) (PI) (SG) (SG) (SG)
Requested convergence on RMS density matrix=1.00D-08 within
64 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Keep R1 and R2 integrals in memory in canonical form, NReq=
654211.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral
accuracy.
SCF Done: E(RB+HF-LYP) = -113.309442089
A.U. after 10 cycles
Convg = 0.2450D-08
-V/T = 2.0088
S**2 = 0.0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic
Forces (Hartrees/Bohr)
Number Number
X
Y
Z
-------------------------------------------------------------------
1
6 0.000000000
0.000000000 0.005537663
2
8 0.000000000
0.000000000 -0.005537663
-------------------------------------------------------------------
Cartesian Forces: Max 0.005537663
RMS 0.003197171
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.005537663
RMS 0.005537663
Search for a local minimum.
Step number 2 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using information from points
1 2
Trust test= 1.13D+00 RLast= 1.13D-01 DXMaxT set to 3.39D-01
The second derivative matrix:
R1
R1
1.01269
Eigenvalues --- 1.01269
RFO step: Lambda= 0.00000000D+00.
Quartic linear search produced a step of 0.03927.
Iteration 1 RMS(Cart)= 0.00313409 RMS(Int)=
0.00000000
Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)=
0.00000000
Variable Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear) (Quad) (Total)
R1 2.15481
-0.00554 -0.00443 0.00000 -0.00443
2.15038
Item
Value Threshold Converged?
Maximum Force
0.005538 0.000450 NO
RMS Force
0.005538 0.000300 NO
Maximum Displacement 0.002216
0.001800 NO
RMS Displacement
0.003134 0.001200 NO
Predicted change in Energy=-9.947116D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic
Atomic
Coordinates (Angstroms)
Number Number
Type
X Y
Z
---------------------------------------------------------------------
1
6
0 0.000000
0.000000 -0.650415
2
8
0 0.000000
0.000000 0.487518
---------------------------------------------------------------------
Stoichiometry CO
Framework group C*V[C*(CO)]
Deg. of freedom 1
Full point group
C*V NOp 4
Largest Abelian subgroup
C2V NOp 4
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic
Atomic
Coordinates (Angstroms)
Number Number
Type
X Y
Z
---------------------------------------------------------------------
1
6
0 0.000000
0.000000 -0.650247
2
8
0 0.000000
0.000000 0.487685
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000
56.9246609 56.9246609
Isotopes: C-12,O-16
Standard basis: 6-31G(d) (6D, 7F)
There are 16 symmetry adapted basis functions
of A1 symmetry.
There are 2 symmetry adapted basis functions
of A2 symmetry.
There are 6 symmetry adapted basis functions
of B1 symmetry.
There are 6 symmetry adapted basis functions
of B2 symmetry.
Crude estimate of integral set expansion from redundant integrals=1.000.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
30 basis functions
56 primitive gaussians
7 alpha electrons
7 beta electrons
nuclear repulsion energy
22.3216355749 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 30 RedAO= T NBF=
16 2 6
6
NBsUse= 30 1.00D-04 NBFU=
16 2 6
6
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG)
(SG) (PI) (PI) (SG)
Virtual (PI) (PI)
(SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI)
(SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG)
(PI) (PI) (SG) (SG) (SG)
Requested convergence on RMS density matrix=1.00D-08 within
64 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Keep R1 and R2 integrals in memory in canonical form, NReq=
654211.
SCF Done: E(RB+HF-LYP) = -113.309454336
A.U. after 7 cycles
Convg = 0.2395D-08
-V/T = 2.0087
S**2 = 0.0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic
Forces (Hartrees/Bohr)
Number Number
X
Y
Z
-------------------------------------------------------------------
1
6 0.000000000
0.000000000 -0.000026774
2
8 0.000000000
0.000000000 0.000026774
-------------------------------------------------------------------
Cartesian Forces: Max 0.000026774
RMS 0.000015458
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000026774
RMS 0.000026774
Search for a local minimum.
Step number 3 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using information from points
2 3
Trust test= 1.23D+00 RLast= 4.43D-03 DXMaxT set to 3.39D-01
The second derivative matrix:
R1
R1
1.25544
Eigenvalues --- 1.25544
RFO step: Lambda= 0.00000000D+00.
Quartic linear search produced a step of -0.00477.
Iteration 1 RMS(Cart)= 0.00001496 RMS(Int)=
0.00000000
Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)=
0.00000000
Variable Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear) (Quad) (Total)
R1 2.15038
0.00003 0.00002 0.00000 0.00002
2.15040
Item
Value Threshold Converged?
Maximum Force
0.000027 0.000450 YES
RMS Force
0.000027 0.000300 YES
Maximum Displacement 0.000011
0.001800 YES
RMS Displacement
0.000015 0.001200 YES
Predicted change in Energy=-2.808812D-10
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
------------------------
-------------------------
! Name Definition
Value Derivative
Info.
!
-----------------------------------------------------------------------------
! R1 R(1,2)
1.1379 -DE/DX =
0.
!
-----------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic
Atomic
Coordinates (Angstroms)
Number Number
Type
X Y
Z
---------------------------------------------------------------------
1
6
0 0.000000
0.000000 -0.650247
2
8
0 0.000000
0.000000 0.487685
---------------------------------------------------------------------
Stoichiometry CO
Framework group C*V[C*(CO)]
Deg. of freedom 1
Full point group
C*V NOp 4
Largest Abelian subgroup
C2V NOp 4
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic
Atomic
Coordinates (Angstroms)
Number Number
Type
X Y
Z
---------------------------------------------------------------------
1
6
0 0.000000
0.000000 -0.650247
2
8
0 0.000000
0.000000 0.487685
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000
56.9246609 56.9246609
Isotopes: C-12,O-16
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital Symmetries:
Occupied (SG) (SG) (SG)
(SG) (PI) (PI) (SG)
Virtual (PI) (PI)
(SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI)
(SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG)
(PI) (PI) (SG) (SG) (SG)
The electronic state is 1-SG.
Alpha occ. eigenvalues -- -19.25805 -10.30433
-1.15790 -0.57004 -0.46743
Alpha occ. eigenvalues -- -0.46743 -0.37145
Alpha virt. eigenvalues -- -0.02177 -0.02177
0.26241 0.51174 0.51174
Alpha virt. eigenvalues -- 0.57522
0.74923 0.79954 0.91633 0.91633
Alpha virt. eigenvalues -- 1.37167
1.47906 1.47906 1.54043 1.54043
Alpha virt. eigenvalues -- 1.94253
1.94253 2.39580 2.59906 2.59906
Alpha virt. eigenvalues -- 2.94966
3.67316 3.90056
Condensed to
atoms (all electrons):
1 2
1 C 5.251701 0.573922
2 O 0.573922 7.600455
Total atomic charges:
1
1 C 0.174377
2 O -0.174377
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 C 0.174377
2 O -0.174377
Sum of Mulliken charges= 0.00000
Electronic spatial extent (au): <R**2>=
39.4002
Charge= 0.0000 electrons
Dipole moment (Debye):
X= 0.0000
Y= 0.0000 Z=
0.0599 Tot= 0.0599
Quadrupole moment (Debye-Ang):
XX= -9.8673 YY=
-9.8673 ZZ= -11.9358
XY= 0.0000 XZ=
0.0000 YZ= 0.0000
Octapole moment (Debye-Ang**2):
XXX= 0.0000 YYY=
0.0000 ZZZ= 5.7300 XYY=
0.0000
XXY= 0.0000 XXZ=
1.0709 XZZ= 0.0000 YZZ=
0.0000
YYZ= 1.0709 XYZ=
0.0000
Hexadecapole moment (Debye-Ang**3):
XXXX= -7.8299 YYYY= -7.8299
ZZZZ= -34.3623 XXXY= 0.0000
XXXZ= 0.0000 YYYX=
0.0000 YYYZ= 0.0000 ZZZX=
0.0000
ZZZY= 0.0000 XXYY=
-2.6100 XXZZ= -6.4991 YYZZ= -6.4991
XXYZ= 0.0000 YYXZ=
0.0000 ZZXY= 0.0000
N-N= 2.232163557488D+01 E-N=-3.103258181354D+02 KE= 1.123290592945D+02
Symmetry A1 KE= 1.042143952121D+02
Symmetry A2 KE= 0.000000000000D+00
Symmetry B1 KE= 4.057332041155D+00
Symmetry B2 KE= 4.057332041155D+00
Final structure in terms of initial Z-matrix:
C
O,1,B1
Variables:
B1=1.1379322
1\1\GINC-TEA\FOpt\RB3LYP\6-31G(d)\C1O1\AXEL\28-Apr-2000\0\\#B3LYP/6-31
G(D) FOPT FREQ\\CO optimization and frequency analysis\\0,1\C,0.,0.,-0
.6502469733\O,0.,0.,0.48768523\\Version=SGI-G98RevA.6\State=1-SG\HF=-1
13.3094543\RMSD=2.395e-09\RMSF=1.546e-05\Dipole=0.,0.,0.0235682\PG=C*V
[C*(C1O1)]\\@
IF OTHER PEOPLE ARE GOING TO TALK, CONVERSATION IS SIMPLY IMPOSSIBLE.
-- WHISTLER'S PRINCIPLE
Job cpu time: 0 days 0 hours 0 minutes 34.1
seconds.
File lengths (MBytes): RWF= 10 Int=
0 D2E= 0 Chk= 6 Scr=
1
Normal termination of Gaussian 98.
Link1: Proceeding to internal job step number 2.
--------------------------------------------------
#N Geom=AllCheck Guess=TCheck RB3LYP/6-31G(d) Freq
--------------------------------------------------
1/10=4,29=7,30=1,38=1/1,3;
2/14=103/2;
3/5=1,6=6,7=1,11=2,25=1,30=1/1,2,3;
4/5=101,7=1/1;
5/5=2,42=-5/2;
8/6=4,11=11,23=2/1;
11/6=1,8=1,9=11,15=111,16=11/1,2,10;
10/6=1/2;
6/7=2,8=2,9=2,10=2,18=1,28=1/1;
7/8=1,10=1,25=1/1,2,3,16;
1/10=4,30=1/3;
99//99;
--------------------------------------
CO optimization and frequency analysis
--------------------------------------
Redundant internal coordinates taken from checkpointfile:
co.chk
Charge = 0 Multiplicity = 1
C,0,0.,0.,-0.6502469733
O,0,0.,0.,0.48768523
Recover connectivity data from disk.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
------------------------
-------------------------
! Name Definition
Value Derivative
Info.
!
-----------------------------------------------------------------------------
! R1 R(1,2)
1.1379 calculate D2E/DX2
analyticall!
-----------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
Number of steps in this run= 20 maximum allowed number
of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic
Atomic
Coordinates (Angstroms)
Number Number
Type
X Y
Z
---------------------------------------------------------------------
1
6
0 0.000000
0.000000 -0.650247
2
8
0 0.000000
0.000000 0.487685
---------------------------------------------------------------------
Stoichiometry CO
Framework group C*V[C*(CO)]
Deg. of freedom 1
Full point group
C*V NOp 4
Largest Abelian subgroup
C2V NOp 4
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic
Atomic
Coordinates (Angstroms)
Number Number
Type
X Y
Z
---------------------------------------------------------------------
1
6
0 0.000000
0.000000 -0.650247
2
8
0 0.000000
0.000000 0.487685
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000
56.9246609 56.9246609
Isotopes: C-12,O-16
Standard basis: 6-31G(d) (6D, 7F)
There are 16 symmetry adapted basis functions
of A1 symmetry.
There are 2 symmetry adapted basis functions
of A2 symmetry.
There are 6 symmetry adapted basis functions
of B1 symmetry.
There are 6 symmetry adapted basis functions
of B2 symmetry.
Crude estimate of integral set expansion from redundant integrals=1.000.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
30 basis functions
56 primitive gaussians
7 alpha electrons
7 beta electrons
nuclear repulsion energy
22.3216355749 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 30 RedAO= T NBF=
16 2 6
6
NBsUse= 30 1.00D-04 NBFU=
16 2 6
6
Initial guess read from the checkpoint file:
co.chk
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG)
(SG) (PI) (PI) (SG)
Virtual (PI) (PI)
(SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI)
(SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG)
(PI) (PI) (SG) (SG) (SG)
Requested convergence on RMS density matrix=1.00D-08 within
64 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Keep R1 and R2 integrals in memory in canonical form, NReq=
654211.
SCF Done: E(RB+HF-LYP) = -113.309454336
A.U. after 1 cycles
Convg = 0.1644D-09
-V/T = 2.0087
S**2 = 0.0000
Range of M.O.s used for correlation:
1 30
NBasis= 30 NAE= 7 NBE=
7 NFC= 0 NFV= 0
NROrb= 30 NOA=
7 NOB= 7 NVA= 23 NVB=
23
G2DrvN: will do 2 atoms at a time, making
1 passes doing MaxLOS=2.
FoFDir used for L=0 through L=2.
Differentiating
once with respect to electric field.
with respect to dipole field.
Differentiating
once with respect to nuclear coordinates.
Store integrals
in memory, NReq= 656884.
There are
9 degrees of freedom in the 1st order CPHF.
6 vectors were produced by pass 0.
AX will form 6 AO Fock derivatives at one time.
6 vectors were produced by pass 1.
6 vectors were produced by pass 2.
6 vectors were produced by pass 3.
6 vectors were produced by pass 4.
6 vectors were produced by pass 5.
1 vectors were produced by pass 6.
1 vectors were produced by pass 7.
Inv2: IOpt= 1 Iter= 1 AM= 6.15D-16 Conv= 1.00D-12.
Inverted reduced A of dimension 38 with in-core refinement.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital Symmetries:
Occupied (SG) (SG) (SG)
(SG) (PI) (PI) (SG)
Virtual (PI) (PI)
(SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI)
(SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG)
(PI) (PI) (SG) (SG) (SG)
The electronic state is 1-SG.
Alpha occ. eigenvalues -- -19.25805 -10.30433
-1.15790 -0.57004 -0.46743
Alpha occ. eigenvalues -- -0.46743 -0.37145
Alpha virt. eigenvalues -- -0.02177 -0.02177
0.26241 0.51174 0.51174
Alpha virt. eigenvalues -- 0.57522
0.74923 0.79954 0.91633 0.91633
Alpha virt. eigenvalues -- 1.37167
1.47906 1.47906 1.54043 1.54043
Alpha virt. eigenvalues -- 1.94253
1.94253 2.39580 2.59906 2.59906
Alpha virt. eigenvalues -- 2.94966
3.67316 3.90056
Condensed to
atoms (all electrons):
1 2
1 C 5.251701 0.573922
2 O 0.573922 7.600455
Total atomic charges:
1
1 C 0.174377
2 O -0.174377
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 C 0.174377
2 O -0.174377
Sum of Mulliken charges= 0.00000
Electronic spatial extent (au): <R**2>=
39.4002
Charge= 0.0000 electrons
Dipole moment (Debye):
X= 0.0000
Y= 0.0000 Z=
0.0599 Tot= 0.0599
Quadrupole moment (Debye-Ang):
XX= -9.8673 YY=
-9.8673 ZZ= -11.9358
XY= 0.0000 XZ=
0.0000 YZ= 0.0000
Octapole moment (Debye-Ang**2):
XXX= 0.0000 YYY=
0.0000 ZZZ= 5.7300 XYY=
0.0000
XXY= 0.0000 XXZ=
1.0709 XZZ= 0.0000 YZZ=
0.0000
YYZ= 1.0709 XYZ=
0.0000
Hexadecapole moment (Debye-Ang**3):
XXXX= -7.8299 YYYY= -7.8299
ZZZZ= -34.3623 XXXY= 0.0000
XXXZ= 0.0000 YYYX=
0.0000 YYYZ= 0.0000 ZZZX=
0.0000
ZZZY= 0.0000 XXYY=
-2.6100 XXZZ= -6.4991 YYZZ= -6.4991
XXYZ= 0.0000 YYXZ=
0.0000 ZZXY= 0.0000
N-N= 2.232163557488D+01 E-N=-3.103258180738D+02 KE= 1.123290592659D+02
Symmetry A1 KE= 1.042143952057D+02
Symmetry A2 KE= 0.000000000000D+00
Symmetry B1 KE= 4.057332030107D+00
Symmetry B2 KE= 4.057332030109D+00
Exact polarizability: 7.981 0.000
7.981 0.000 0.000 12.607
Approx polarizability: 11.027 0.000 11.027
0.000 0.000 23.210
Full mass-weighted force constant matrix:
Low frequencies --- -0.0012 -0.0011
0.0007 17.4611 17.4617 2208.7181
Harmonic frequencies (cm**-1), IR intensities (KM/Mole),
Raman scattering activities (A**4/AMU), Raman depolarization
ratios,
reduced masses (AMU), force constants (mDyne/A) and normal coordinates:
1
SG
Frequencies -- 2208.7181
Red. masses -- 13.4388
Frc consts -- 38.6269
IR Inten -- 67.9408
Raman Activ -- 0.0000
Depolar -- 0.0000
Atom AN X
Y Z
1 6 0.00
0.00 0.80
2 8 0.00
0.00 -0.60
-------------------
- Thermochemistry -
-------------------
Temperature 298.150 Kelvin. Pressure
1.00000 Atm.
Atom 1 has atomic number 6 and mass 12.00000
Atom 2 has atomic number 8 and mass 15.99491
Molecular mass: 27.99491 amu.
Principal axes and moments of inertia in atomic units:
1 2
3
EIGENVALUES -- 0.00000
31.70403 31.70403
X
0.00000 0.00000 1.00000
Y
0.00000 1.00000 0.00000
Z
1.00000 0.00000 0.00000
THIS MOLECULE IS A PROLATE SYMMETRIC TOP.
ROTATIONAL SYMMETRY NUMBER 1.
ROTATIONAL TEMPERATURE (KELVIN)
2.73194
ROTATIONAL CONSTANT (GHZ)
56.924661
Zero-point vibrational energy 13211.1
(Joules/Mol)
3.15752 (Kcal/Mol)
VIBRATIONAL TEMPERATURES: 3177.83
(KELVIN)
Zero-point correction=
0.005032 (Hartree/Particle)
Thermal correction to Energy=
0.007393
Thermal correction to Enthalpy=
0.008337
Thermal correction to Gibbs Free Energy=
-0.014107
Sum of electronic and zero-point Energies=
-113.304423
Sum of electronic and thermal Energies=
-113.302062
Sum of electronic and thermal Enthalpies=
-113.301118
Sum of electronic and thermal Free Energies=
-113.323561
E (Thermal)
CV
S
KCAL/MOL CAL/MOL-KELVIN
CAL/MOL-KELVIN
TOTAL
4.639
4.973
47.236
ELECTRONIC
0.000
0.000
0.000
TRANSLATIONAL
0.889
2.981
35.923
ROTATIONAL
0.592
1.987
11.312
VIBRATIONAL
3.158
0.005
0.001
Q LOG10(Q)
LN(Q)
TOTAL BOT 0.308026D+07
6.488588 14.940525
TOTAL V=0 0.635409D+09
8.803053 20.269780
VIB (BOT) 0.484780D-02
-2.314456 -5.329231
VIB (V=0) 0.100002D+01
0.000010 0.000024
ELECTRONIC 0.100000D+01
0.000000 0.000000
TRANSLATIONAL 0.582209D+07
6.765079 15.577170
ROTATIONAL 0.109135D+03
2.037964 4.692586
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic
Forces (Hartrees/Bohr)
Number Number
X
Y
Z
-------------------------------------------------------------------
1
6 0.000000000
0.000000000 -0.000026770
2
8 0.000000000
0.000000000 0.000026770
-------------------------------------------------------------------
Cartesian Forces: Max 0.000026770
RMS 0.000015456
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000026770
RMS 0.000026770
Search for a local minimum.
Step number 1 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Second derivative matrix not updated -- analytic derivatives
used.
The second derivative matrix:
R1
R1
1.26577
Eigenvalues --- 1.26577
Angle between quadratic step and forces= 0.00 degrees.
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.00001495 RMS(Int)=
0.00000000
Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)=
0.00000000
Variable Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear) (Quad) (Total)
R1 2.15038
0.00003 0.00000 0.00002 0.00002
2.15040
Item
Value Threshold Converged?
Maximum Force
0.000027 0.000450 YES
RMS Force
0.000027 0.000300 YES
Maximum Displacement 0.000011
0.001800 YES
RMS Displacement
0.000015 0.001200 YES
Predicted change in Energy=-2.830914D-10
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
------------------------
-------------------------
! Name Definition
Value Derivative
Info.
!
-----------------------------------------------------------------------------
! R1 R(1,2)
1.1379 -DE/DX =
0.
!
-----------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
1\1\GINC-TEA\Freq\RB3LYP\6-31G(d)\C1O1\AXEL\28-Apr-2000\0\\#N
GEOM=ALL
CHECK GUESS=TCHECK RB3LYP/6-31G(D) FREQ\\CO optimization and
frequency
analysis\\0,1\C,0.,0.,-0.6502469733\O,0.,0.,0.48768523\\Version=SGI-G
98RevA.6\State=1-SG\HF=-113.3094543\RMSD=1.644e-10\RMSF=1.546e-05\Dipo
le=0.,0.,0.0235683\DipoleDeriv=-0.0109223,0.,0.,0.,-0.0109223,0.,0.,0.
,0.6912397,0.0109223,0.,0.,0.,0.0109223,0.,0.,0.,-0.6912397\Polar=7.98
094,0.,7.9809399,0.,0.,12.6070315\PG=C*V [C*(C1O1)]\NImag=0\\0.0000791
1,0.,0.00007911,0.,0.,1.26577372,-0.00007911,0.,0.,0.00007911,0.,-0.00
007911,0.,0.,0.00007911,0.,0.,-1.26577372,0.,0.,1.26577372\\0.,0.,0.00
002677,0.,0.,-0.00002677\\\@
THE ONLY EXISTING THINGS ARE ATOMS AND EMPTY SPACE;
ALL ELSE IS MERE OPINION. -- DEMOCRITUS OF ABDERA D. 370 B.C.
EXPERIMENTS ARE THE ONLY MEANS OF KNOWLEDGE AT OUR DISPOSAL
THE REST IS POETRY, IMAGINATION. -- MAX PLANCK
Job cpu time: 0 days 0 hours 0 minutes 22.9
seconds.
File lengths (MBytes): RWF= 10 Int=
0 D2E= 0 Chk= 6 Scr=
1
Normal termination of Gaussian 98.