Entering Gaussian System, Link 0=/gaussiandv/gdv/gdv
Initial command:
/gaussiandv/gdv/l1.exe /work2/Gau-37290.inp -scrdir=/work2/
Entering Link 1 = /gaussiandv/gdv/l1.exe PID= 167752.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc.
All Rights Reserved.
This is the private, development version of the
the Gaussian(R) DV system of programs. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under DFARS:
RESTRICTED RIGHTS LEGEND
Use, duplication or disclosure by the US Government is subject
to restrictions as set forth in subparagraph (c)(1)(ii) of the
Rights in Technical Data and Computer Software clause at DFARS
252.227-7013.
Gaussian, Inc.
Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is subject
to restrictions as set forth in subparagraph (c) of the
Commercial Computer Software - Restricted Rights clause at FAR
52.227-19.
Gaussian, Inc.
Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian Development Version, Revision B.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, and J. A. Pople,
Gaussian, Inc., Pittsburgh PA, 2003.
*************************************************
Gaussian DV: IBM64-RS6000-GDVRevB.01 23-Feb-2003
26-Jun-2003
*************************************************
%rwf=/work2/martin_CrCO5_D3h
%int=/work2/martin_CrCO5_D3h
%d2e=/work2/martin_CrCO5_D3h
%scr=/work2/martin_CrCO5_D3h
%chk=/scratch/martin_CrCO5_D3h
%mem=40000000
%nprocshare=2
Will use up to 2 processors via shared memory.
%nproclinda=3
Will use up to 3 processors via Linda.
-------------------------------------------------------
#P RHF/SDD extrabasis pop=full scf(tight) freq(HPModes)
-------------------------------------------------------
1/10=4,30=1,38=1/1,3;
2/17=6,18=5,40=1/2;
3/5=17,6=7,10=1,11=1,16=1,25=1,30=1/1,2,3;
4/7=1/1;
5/5=2,32=2,38=5/2;
8/6=4,10=90,11=11/1;
10/13=10/2;
11/6=2,8=1,9=11,15=111,16=1/1,2,10;
10/6=1/2;
6/7=3,18=1,28=1/1;
7/8=11,10=1,25=1/1,2,3,16;
1/10=4,30=1/3;
99//99;
Leave Link 1 at Thu Jun 26 16:30:21 2003, MaxMem= 40000000 cpu: .7
(Enter /gaussiandv/gdv/l101.exe)
--------------------
Oh CrCO6 frequencies
--------------------
Symbolic Z-matrix:
Charge = 2 Multiplicity = 1
24 0. 0. 0.
6 0. 2.0628 0.
8 0. 3.2034 0.
6 1.78644 -1.0314 0.
8 2.77423 -1.6017 0.
6 -1.78644 -1.0314 0.
8 -2.77423 -1.6017 0.
6 0. 0. 1.9971
8 0. 0. 3.1434
6 0. 0. -1.9971
8 0. 0. -3.1434
Isotopes and Nuclear Properties:
Atom 1 2 3 4 5 6 7 8 9 10
IAtWgt= 52 12 16 12 16 12 16 12 16 12
AtmWgt= 51.9405097 12.0000000 15.9949146 12.0000000 15.9949146 12.0000000 15.9949146 12.0000000 15.9949146 12.0000000
IAtSpn= 0 0 0 0 0 0 0 0 0 0
AtZEff= .0000000 .0000000 .0000000 .0000000 .0000000 .0000000 .0000000 .0000000 .0000000 .0000000
AtQMom= .0000000 .0000000 .0000000 .0000000 .0000000 .0000000 .0000000 .0000000 .0000000 .0000000
AtGFac= .0000000 .0000000 .0000000 .0000000 .0000000 .0000000 .0000000 .0000000 .0000000 .0000000
Atom 11
IAtWgt= 16
AtmWgt= 15.9949146
IAtSpn= 0
AtZEff= .0000000
AtQMom= .0000000
AtGFac= .0000000
Leave Link 101 at Thu Jun 26 16:30:22 2003, MaxMem= 40000000 cpu: .2
(Enter /gaussiandv/gdv/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
Number of steps in this run= 2 maximum allowed number of steps= 2.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Thu Jun 26 16:30:23 2003, MaxMem= 40000000 cpu: .1
(Enter /gaussiandv/gdv/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 24 0 .000000 .000000 .000000
2 6 0 .000000 2.074751 .000000
3 8 0 .000000 3.195571 .000000
4 6 0 1.796787 -1.037376 .000000
5 8 0 2.767446 -1.597786 .000000
6 6 0 -1.796787 -1.037376 .000000
7 8 0 -2.767446 -1.597786 .000000
8 6 0 .000000 .000000 2.012363
9 8 0 .000000 .000000 3.138271
10 6 0 .000000 .000000 -2.012363
11 8 0 .000000 .000000 -3.138271
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 Cr .000000
2 C 2.062800 .000000
3 O 3.203400 1.140600 .000000
4 C 2.062800 3.572874 4.596182 .000000
5 O 3.203400 4.596182 5.548452 1.140600 .000000
6 C 2.062800 3.572874 4.596182 3.572874 4.596182
7 O 3.203400 4.596182 5.548452 4.596182 5.548452
8 C 1.997100 2.871159 3.774941 2.871159 3.774941
9 O 3.143400 3.759802 4.488066 3.759801 4.488066
10 C 1.997100 2.871159 3.774941 2.871159 3.774941
11 O 3.143400 3.759802 4.488066 3.759801 4.488066
6 7 8 9 10
6 C .000000
7 O 1.140600 .000000
8 C 2.871159 3.774941 .000000
9 O 3.759801 4.488066 1.146300 .000000
10 C 2.871159 3.774941 3.994200 5.140500 .000000
11 O 3.759801 4.488066 5.140500 6.286800 1.146300
11
11 O .000000
Stoichiometry C5CrO5(2+)
Framework group D3H[O(Cr),C3(OC.CO),3C2(.CO)]
Deg. of freedom 4
Full point group D3H NOp 12
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C2V NOp 4
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 24 0 .000000 .000004 .000000
2 6 0 .000000 2.074767 .000000
3 8 0 .000000 3.195587 .000000
4 6 0 1.796786 -1.037378 .000000
5 8 0 2.767444 -1.597789 .000000
6 6 0 -1.796786 -1.037378 .000000
7 8 0 -2.767444 -1.597789 .000000
8 6 0 .000000 -.000003 2.012363
9 8 0 .000000 -.000007 3.138271
10 6 0 .000000 -.000003 -2.012363
11 8 0 .000000 -.000007 -3.138271
---------------------------------------------------------------------
Rotational constants (GHZ): .7828128 .6879565 .6879565
Leave Link 202 at Thu Jun 26 16:30:24 2003, MaxMem= 40000000 cpu: .3
(Enter /gaussiandv/gdv/l301.exe)
Standard basis: SDD (6D, 10F)
Centers: 2 4 6 8 10
D 1 1.00
Exponent= 7.5000000000D-01 Coefficients= 1.0000000000D+00
****
Centers: 3 5 7 9 11
D 1 1.00
Exponent= 8.5000000000D-01 Coefficients= 1.0000000000D+00
****
There are 89 symmetry adapted basis functions of A1 symmetry.
There are 22 symmetry adapted basis functions of A2 symmetry.
There are 49 symmetry adapted basis functions of B1 symmetry.
There are 49 symmetry adapted basis functions of B2 symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
209 basis functions, 375 primitive gaussians, 209 cartesian basis functions
41 alpha electrons 41 beta electrons
nuclear repulsion energy 567.0010421181 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0
NAtoms= 11 NActive= 11 NUniq= 5 SFac= 5.66D+00 NAtFMM= 60 Big=F
Leave Link 301 at Thu Jun 26 16:30:25 2003, MaxMem= 40000000 cpu: .2
(Enter /gaussiandv/gdv/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= .0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
12 Symmetry operations used in ECPInt.
ECPInt: NShTT= 3655 NPrTT= 15099 LenC2= 3399 LenP2D= 9807.
LDataN: DoStor=F MaxTD1= 6 Len= 172
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 209 RedAO= T NBF= 89 22 49 49
NBsUse= 209 1.00D-06 NBFU= 89 22 49 49
Leave Link 302 at Thu Jun 26 16:30:28 2003, MaxMem= 40000000 cpu: 1.7
(Enter /gaussiandv/gdv/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Jun 26 16:30:28 2003, MaxMem= 40000000 cpu: .2
(Enter /gaussiandv/gdv/l401.exe)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.00D-02 ExpMax= 7.82D+03 ExpMxC= 1.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Harris En= -564.455327992426
Initial guess orbital symmetries:
Occupied (E') (E') (A1') (A1') (A2") (A1') (A2") (A1')
(E') (E') (A1') (A2") (E') (E') (A1') (E') (E')
(A1') (A2") (A1') (E') (E') (A2") (A1') (A1')
(E") (E") (A2") (E') (E') (E') (E') (A2') (E")
(E") (A1') (E') (E') (A2") (E") (E")
Virtual (E') (E') (A1') (E') (E') (E") (E") (A2") (A2')
(E') (E') (E") (E") (A1') (A2") (E') (E') (A1')
(A1') (E') (E') (E") (E") (A1') (A1') (A2") (E')
(E') (A1') (A2") (E') (E') (E") (E") (E') (E')
(A2') (A2") (A1') (E") (E") (E') (E') (A1') (E')
(E') (A1') (A2") (A2") (E') (E') (A1') (E") (E")
(E') (E') (A1') (A2') (E") (E") (E') (E') (A2")
(E') (E') (E") (E") (A1') (A2") (A1') (E') (E')
(A1') (E') (E') (A2") (A1') (A1') (A2") (E') (E')
(A1") (E") (E") (A2') (E') (E') (E") (E") (E')
(E') (E") (E") (A2") (A1') (E') (E') (E') (E')
(E") (E") (A1') (A1") (E") (E") (E') (E') (E")
(E") (E') (E') (A1') (A1') (E') (E') (A2") (A1')
(A2') (E') (E') (E") (E") (A2") (E') (E') (E")
(E") (A1') (A2") (E') (E') (A1') (A1') (E') (E')
(A2") (A1') (A1') (E") (E") (A2') (E') (E') (A2")
(A1') (E') (E') (A1') (A2") (A1') (E') (E') (A2")
(E') (E') (A1') (A2") (A1') (A1') (E') (E') (A2")
(A1') (A2") (E') (E') (A1') (A1')
The electronic state of the initial guess is 1-A1'.
Leave Link 401 at Thu Jun 26 16:30:35 2003, MaxMem= 40000000 cpu: 2.5
(Enter /gaussiandv/gdv/l502.exe)
Closed shell SCF:
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
IEnd= 174064 IEndB= 174064 NGot= 40000000 MDV= 39886467
LenX= 39886467
Fock matrices will be formed incrementally for 20 cycles.
Cycle 1 Pass 1 IDiag 1:
Petite list used in FoFDir.
MinBra= 0 MaxBra= 3 Meth= 1.
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
E= -648.885110006483
DIIS: error= 1.81D-01 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -648.885110006483 IErMin= 1 ErrMin= 1.81D-01
ErrMax= 1.81D-01 EMaxC= 1.00D-01 BMatC= 2.53D+00 BMatP= 2.53D+00
IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00
Coeff-Com: .100D+01
Coeff-En: .100D+01
Coeff: .100D+01
Gap= .461 Goal= None Shift= .000
GapD= .461 DampG=2.000 DampE= .125 DampFc= .2500 IDamp=-1.
Damping current iteration by 2.50D-01
RMSDP=3.90D-03 MaxDP=1.68D-01 OVMax= 1.52D-01
Cycle 2 Pass 1 IDiag 1:
RMSU= 1.35D-02 CP: 9.87D-01
E= -648.992841547585 Delta-E= -.107731541101 Rises=F Damp=T
DIIS: error= 1.32D-01 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -648.992841547585 IErMin= 2 ErrMin= 1.32D-01
ErrMax= 1.32D-01 EMaxC= 1.00D-01 BMatC= 1.40D+00 BMatP= 2.53D+00
IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00
Coeff-Com: -.265D+01 .365D+01
Coeff-En: .000D+00 .100D+01
Coeff: .000D+00 .100D+01
Gap= .427 Goal= None Shift= .000
RMSDP=2.81D-03 MaxDP=1.38D-01 DE=-1.08D-01 OVMax= 2.68D-02
Cycle 3 Pass 1 IDiag 1:
RMSU= 1.42D-02 CP: 9.51D-01 3.00D+00
E= -649.288554925904 Delta-E= -.295713378320 Rises=F Damp=F
DIIS: error= 1.51D-02 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -649.288554925904 IErMin= 3 ErrMin= 1.51D-02
ErrMax= 1.51D-02 EMaxC= 1.00D-01 BMatC= 4.20D-02 BMatP= 1.40D+00
IDIUse=3 WtCom= 8.49D-01 WtEn= 1.51D-01
Coeff-Com: .277D+01 -.372D+01 .195D+01
Coeff-En: .000D+00 .000D+00 .100D+01
Coeff: .236D+01 -.316D+01 .181D+01
Gap= .484 Goal= None Shift= .000
RMSDP=1.01D-03 MaxDP=5.40D-02 DE=-2.96D-01 OVMax= 6.06D-02
Cycle 4 Pass 1 IDiag 1:
RMSU= 1.18D-02 CP: 9.52D-01 3.00D+00 1.60D+00
E= -649.336653309099 Delta-E= -.048098383194 Rises=F Damp=F
DIIS: error= 5.61D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -649.336653309099 IErMin= 4 ErrMin= 5.61D-03
ErrMax= 5.61D-03 EMaxC= 1.00D-01 BMatC= 2.93D-03 BMatP= 4.20D-02
IDIUse=3 WtCom= 9.44D-01 WtEn= 5.61D-02
Coeff-Com: -.589D+00 .779D+00 -.243D+00 .105D+01
Coeff-En: .000D+00 .000D+00 .000D+00 .100D+01
Coeff: -.556D+00 .736D+00 -.229D+00 .105D+01
Gap= .487 Goal= None Shift= .000
RMSDP=3.40D-04 MaxDP=1.12D-02 DE=-4.81D-02 OVMax= 2.90D-02
Cycle 5 Pass 1 IDiag 1:
RMSU= 4.07D-03 CP: 9.50D-01 3.00D+00 1.74D+00 1.16D+00
E= -649.341241449093 Delta-E= -.004588139994 Rises=F Damp=F
DIIS: error= 3.30D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -649.341241449093 IErMin= 5 ErrMin= 3.30D-03
ErrMax= 3.30D-03 EMaxC= 1.00D-01 BMatC= 6.62D-04 BMatP= 2.93D-03
IDIUse=3 WtCom= 9.67D-01 WtEn= 3.30D-02
Coeff-Com: -.826D+00 .111D+01 -.503D+00 .334D+00 .890D+00
Coeff-En: .000D+00 .000D+00 .000D+00 .000D+00 .100D+01
Coeff: -.798D+00 .107D+01 -.486D+00 .323D+00 .893D+00
Gap= .501 Goal= None Shift= .000
RMSDP=1.89D-04 MaxDP=1.50D-02 DE=-4.59D-03 OVMax= 1.93D-02
Cycle 6 Pass 1 IDiag 1:
RMSU= 1.97D-03 CP: 9.50D-01 3.00D+00 1.81D+00 1.26D+00 1.23D+00
E= -649.342660031782 Delta-E= -.001418582689 Rises=F Damp=F
DIIS: error= 1.47D-03 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -649.342660031782 IErMin= 6 ErrMin= 1.47D-03
ErrMax= 1.47D-03 EMaxC= 1.00D-01 BMatC= 2.04D-04 BMatP= 6.62D-04
IDIUse=3 WtCom= 9.85D-01 WtEn= 1.47D-02
Coeff-Com: .127D+00 -.169D+00 .499D-01 -.309D+00 .267D+00 .103D+01
Coeff-En: .000D+00 .000D+00 .000D+00 .000D+00 .000D+00 .100D+01
Coeff: .125D+00 -.167D+00 .492D-01 -.305D+00 .263D+00 .103D+01
Gap= .502 Goal= None Shift= .000
RMSDP=1.08D-04 MaxDP=3.17D-03 DE=-1.42D-03 OVMax= 8.53D-03
Cycle 7 Pass 1 IDiag 1:
RMSU= 3.09D-04 CP: 9.50D-01 3.00D+00 1.85D+00 1.33D+00 1.52D+00
CP: 1.05D+00
E= -649.342905548093 Delta-E= -.000245516311 Rises=F Damp=F
DIIS: error= 1.88D-04 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -649.342905548093 IErMin= 7 ErrMin= 1.88D-04
ErrMax= 1.88D-04 EMaxC= 1.00D-01 BMatC= 4.24D-06 BMatP= 2.04D-04
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.88D-03
Coeff-Com: .332D-01 -.445D-01 .236D-01 .127D-01 -.169D-01 -.191D+00
Coeff-Com: .118D+01
Coeff-En: .000D+00 .000D+00 .000D+00 .000D+00 .000D+00 .000D+00
Coeff-En: .100D+01
Coeff: .332D-01 -.444D-01 .235D-01 .127D-01 -.169D-01 -.190D+00
Coeff: .118D+01
Gap= .501 Goal= None Shift= .000
RMSDP=1.24D-05 MaxDP=3.98D-04 DE=-2.46D-04 OVMax= 3.52D-04
Cycle 8 Pass 1 IDiag 1:
RMSU= 9.57D-05 CP: 9.49D-01 3.00D+00 1.85D+00 1.34D+00 1.54D+00
CP: 1.03D+00 1.36D+00
E= -649.342909222898 Delta-E= -.000003674805 Rises=F Damp=F
DIIS: error= 3.23D-05 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -649.342909222898 IErMin= 8 ErrMin= 3.23D-05
ErrMax= 3.23D-05 EMaxC= 1.00D-01 BMatC= 3.30D-07 BMatP= 4.24D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: .436D-02 -.588D-02 .470D-02 .189D-01 -.169D-01 -.110D+00
Coeff-Com: .316D+00 .789D+00
Coeff: .436D-02 -.588D-02 .470D-02 .189D-01 -.169D-01 -.110D+00
Coeff: .316D+00 .789D+00
Gap= .501 Goal= None Shift= .000
RMSDP=3.09D-06 MaxDP=1.23D-04 DE=-3.67D-06 OVMax= 1.35D-04
Cycle 9 Pass 1 IDiag 1:
RMSU= 3.27D-05 CP: 9.49D-01 3.00D+00 1.85D+00 1.34D+00 1.55D+00
CP: 1.03D+00 1.43D+00 1.08D+00
E= -649.342909593581 Delta-E= -.000000370683 Rises=F Damp=F
DIIS: error= 1.93D-05 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -649.342909593581 IErMin= 9 ErrMin= 1.93D-05
ErrMax= 1.93D-05 EMaxC= 1.00D-01 BMatC= 6.48D-08 BMatP= 3.30D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -.234D-02 .313D-02 -.176D-02 .200D-02 -.206D-02 .355D-02
Coeff-Com: -.114D+00 .224D+00 .888D+00
Coeff: -.234D-02 .313D-02 -.176D-02 .200D-02 -.206D-02 .355D-02
Coeff: -.114D+00 .224D+00 .888D+00
Gap= .501 Goal= None Shift= .000
RMSDP=1.60D-06 MaxDP=6.44D-05 DE=-3.71D-07 OVMax= 7.83D-05
Cycle 10 Pass 1 IDiag 1:
RMSU= 1.43D-05 CP: 9.49D-01 3.00D+00 1.85D+00 1.34D+00 1.55D+00
CP: 1.03D+00 1.46D+00 1.21D+00 1.06D+00
E= -649.342909719130 Delta-E= -.000000125550 Rises=F Damp=F
DIIS: error= 7.80D-06 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -649.342909719130 IErMin=10 ErrMin= 7.80D-06
ErrMax= 7.80D-06 EMaxC= 1.00D-01 BMatC= 1.08D-08 BMatP= 6.48D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: .126D-02 -.167D-02 .330D-03 -.378D-02 .304D-02 .168D-01
Coeff-Com: -.163D-01 -.222D+00 -.281D+00 .150D+01
Coeff: .126D-02 -.167D-02 .330D-03 -.378D-02 .304D-02 .168D-01
Coeff: -.163D-01 -.222D+00 -.281D+00 .150D+01
Gap= .501 Goal= None Shift= .000
RMSDP=1.20D-06 MaxDP=6.41D-05 DE=-1.26D-07 OVMax= 7.28D-05
Cycle 11 Pass 1 IDiag 1:
RMSU= 6.63D-06 CP: 9.49D-01 3.00D+00 1.85D+00 1.34D+00 1.55D+00
CP: 1.03D+00 1.48D+00 1.28D+00 1.31D+00 1.71D+00
E= -649.342909767701 Delta-E= -.000000048570 Rises=F Damp=F
DIIS: error= 3.69D-06 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -649.342909767701 IErMin=11 ErrMin= 3.69D-06
ErrMax= 3.69D-06 EMaxC= 1.00D-01 BMatC= 1.56D-09 BMatP= 1.08D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -.460D-03 .609D-03 .614D-04 .151D-02 -.726D-03 -.880D-02
Coeff-Com: .284D-01 .781D-01 .220D-02 -.789D+00 .169D+01
Coeff: -.460D-03 .609D-03 .614D-04 .151D-02 -.726D-03 -.880D-02
Coeff: .284D-01 .781D-01 .220D-02 -.789D+00 .169D+01
Gap= .501 Goal= None Shift= .000
RMSDP=6.02D-07 MaxDP=3.19D-05 DE=-4.86D-08 OVMax= 4.54D-05
Cycle 12 Pass 1 IDiag 1:
RMSU= 2.21D-06 CP: 9.49D-01 3.00D+00 1.85D+00 1.34D+00 1.55D+00
CP: 1.03D+00 1.48D+00 1.29D+00 1.39D+00 2.12D+00
CP: 1.78D+00
E= -649.342909777248 Delta-E= -.000000009547 Rises=F Damp=F
DIIS: error= 1.06D-06 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -649.342909777248 IErMin=12 ErrMin= 1.06D-06
ErrMax= 1.06D-06 EMaxC= 1.00D-01 BMatC= 2.10D-10 BMatP= 1.56D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: .960D-06 -.180D-05 -.235D-04 -.115D-03 -.417D-03 .994D-03
Coeff-Com: -.548D-02 -.458D-02 .211D-01 .115D+00 -.621D+00 .150D+01
Coeff: .960D-06 -.180D-05 -.235D-04 -.115D-03 -.417D-03 .994D-03
Coeff: -.548D-02 -.458D-02 .211D-01 .115D+00 -.621D+00 .150D+01
Gap= .501 Goal= None Shift= .000
RMSDP=1.94D-07 MaxDP=1.00D-05 DE=-9.55D-09 OVMax= 1.39D-05
Cycle 13 Pass 1 IDiag 1:
RMSU= 6.07D-07 CP: 9.49D-01 3.00D+00 1.85D+00 1.34D+00 1.55D+00
CP: 1.03D+00 1.48D+00 1.29D+00 1.41D+00 2.22D+00
CP: 2.02D+00 1.56D+00
E= -649.342909778028 Delta-E= -.000000000781 Rises=F Damp=F
DIIS: error= 1.62D-07 at cycle 13 NSaved= 13.
NSaved=13 IEnMin=13 EnMin= -649.342909778028 IErMin=13 ErrMin= 1.62D-07
ErrMax= 1.62D-07 EMaxC= 1.00D-01 BMatC= 5.92D-12 BMatP= 2.10D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: .283D-04 -.375D-04 .939D-05 -.657D-04 .108D-03 .312D-03
Coeff-Com: -.490D-03 -.377D-02 -.577D-02 .301D-01 .350D-02 -.261D+00
Coeff-Com: .124D+01
Coeff: .283D-04 -.375D-04 .939D-05 -.657D-04 .108D-03 .312D-03
Coeff: -.490D-03 -.377D-02 -.577D-02 .301D-01 .350D-02 -.261D+00
Coeff: .124D+01
Gap= .501 Goal= None Shift= .000
RMSDP=2.78D-08 MaxDP=1.30D-06 DE=-7.81D-10 OVMax= 1.69D-06
Cycle 14 Pass 1 IDiag 1:
RMSU= 9.37D-08 CP: 9.49D-01 3.00D+00 1.85D+00 1.34D+00 1.55D+00
CP: 1.03D+00 1.48D+00 1.29D+00 1.41D+00 2.23D+00
CP: 2.03D+00 1.67D+00 1.32D+00
E= -649.342909778044 Delta-E= -.000000000015 Rises=F Damp=F
DIIS: error= 2.68D-08 at cycle 14 NSaved= 14.
NSaved=14 IEnMin=14 EnMin= -649.342909778044 IErMin=14 ErrMin= 2.68D-08
ErrMax= 2.68D-08 EMaxC= 1.00D-01 BMatC= 1.26D-13 BMatP= 5.92D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: .332D-05 -.440D-05 .193D-05 -.711D-05 .241D-04 .107D-04
Coeff-Com: .110D-03 -.325D-03 -.923D-03 -.270D-03 .142D-01 -.434D-01
Coeff-Com: -.639D-02 .104D+01
Coeff: .332D-05 -.440D-05 .193D-05 -.711D-05 .241D-04 .107D-04
Coeff: .110D-03 -.325D-03 -.923D-03 -.270D-03 .142D-01 -.434D-01
Coeff: -.639D-02 .104D+01
Gap= .501 Goal= None Shift= .000
RMSDP=3.21D-09 MaxDP=1.12D-07 DE=-1.55D-11 OVMax= 1.10D-07
SCF Done: E(RHF) = -649.342909778 A.U. after 14 cycles
Convg = .3210D-08 -V/T = 2.0706
S**2 = .0000
KE= 6.064955325432D+02 PE=-2.622337442629D+03 EE= 7.994979581894D+02
Leave Link 502 at Thu Jun 26 16:33:44 2003, MaxMem= 40000000 cpu: 101.0
(Enter /gaussiandv/gdv/l801.exe)
Range of M.O.s used for correlation: 1 209
NBasis= 209 NAE= 41 NBE= 41 NFC= 0 NFV= 0
NROrb= 209 NOA= 41 NOB= 41 NVA= 168 NVB= 168
**** Warning!!: The largest alpha MO coefficient is .26386488D+02
Leave Link 801 at Thu Jun 26 16:33:44 2003, MaxMem= 40000000 cpu: .0
(Enter /gaussiandv/gdv/l1002.exe)
Minotr: Closed-shell wavefunction.
Direct CPHF calculation.
Solving linear equations simultaneously.
Differentiating once with respect to electric field.
with respect to dipole field.
Electric field/nuclear overlap derivatives assumed to be zero.
Using symmetry in CPHF.
Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F.
MDV= 40000000 using IRadAn= 2.
Integrals replicated using symmetry in FoFDir.
MinBra= 0 MaxBra= 3 Meth= 1.
IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 JSym2E=2.
There are 3 degrees of freedom in the 1st order CPHF.
3 vectors were produced by pass 0.
AX will form 3 AO Fock derivatives at one time.
3 vectors were produced by pass 1.
3 vectors were produced by pass 2.
3 vectors were produced by pass 3.
3 vectors were produced by pass 4.
3 vectors were produced by pass 5.
3 vectors were produced by pass 6.
3 vectors were produced by pass 7.
3 vectors were produced by pass 8.
3 vectors were produced by pass 9.
3 vectors were produced by pass 10.
3 vectors were produced by pass 11.
Inv2: IOpt= 1 Iter= 1 AM= 1.24D-14 Conv= 1.00D-12.
Inverted reduced A of dimension 36 with in-core refinement.
End of Minotr Frequency-dependent properties file 721 does not exist.
Leave Link 1002 at Thu Jun 26 16:47:54 2003, MaxMem= 40000000 cpu: 572.2
(Enter /gaussiandv/gdv/l1101.exe)
Using compressed storage, NAtomX= 11.
Will process 12 centers per pass.
12 Symmetry operations used in ECPInt.
ECPInt: NShTT= 3655 NPrTT= 15099 LenC2= 3399 LenP2D= 9807.
LDataN: DoStor=F MaxTD1= 7 Len= 274
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 1101 at Thu Jun 26 16:48:07 2003, MaxMem= 40000000 cpu: 5.4
(Enter /gaussiandv/gdv/l1102.exe)
Use density number 0.
Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
Leave Link 1102 at Thu Jun 26 16:48:07 2003, MaxMem= 40000000 cpu: .2
(Enter /gaussiandv/gdv/l1110.exe)
Forming Gx(P) for the SCF density, NAtomX= 11.
Integral derivatives from FoFDir, PRISM(SPDF).
Do as many integral derivatives as possible in FoFDir.
G2DrvN: MDV= 39999910.
G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=3.
Petite list used in FoFDir.
MinBra= 0 MaxBra= 3 Meth= 1.
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
FoFDir/FoFCou used for L=0 through L=3.
Leave Link 1110 at Thu Jun 26 16:49:19 2003, MaxMem= 40000000 cpu: 50.2
(Enter /gaussiandv/gdv/l1002.exe)
Minotr: Closed-shell wavefunction.
Direct CPHF calculation.
Solving linear equations simultaneously.
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Using symmetry in CPHF.
Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F.
MDV= 40000000 using IRadAn= 2.
Integrals replicated using symmetry in FoFDir.
MinBra= 0 MaxBra= 3 Meth= 1.
IRaf= 0 NMat= 18 IRICut= 18 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2.
There are 18 degrees of freedom in the 1st order CPHF.
18 vectors were produced by pass 0.
AX will form 18 AO Fock derivatives at one time.
18 vectors were produced by pass 1.
18 vectors were produced by pass 2.
18 vectors were produced by pass 3.
18 vectors were produced by pass 4.
18 vectors were produced by pass 5.
18 vectors were produced by pass 6.
18 vectors were produced by pass 7.
14 vectors were produced by pass 8.
6 vectors were produced by pass 9.
3 vectors were produced by pass 10.
Inv2: IOpt= 1 Iter= 1 AM= 8.19D-15 Conv= 1.00D-12.
Inverted reduced A of dimension 167 with in-core refinement.
Isotropic polarizability for W= .000000 58.64 Bohr**3.
End of Minotr Frequency-dependent properties file 721 does not exist.
Leave Link 1002 at Thu Jun 26 17:20:22 2003, MaxMem= 40000000 cpu: 1100.0
(Enter /gaussiandv/gdv/l601.exe)
Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1') (E') (E') (A1') (A2") (E') (E') (A1') (A2")
(A1') (A1') (E') (E') (A2") (A1') (E') (E') (A1')
(A2") (A1') (E') (E') (A1') (A2") (A1') (E') (E')
(A2") (E") (E") (E') (E') (A2') (A1') (E") (E")
(E') (E') (A2") (E") (E")
Virtual (E') (E') (E") (E") (A2") (A2') (E') (E') (A1')
(E') (E') (E') (E') (E") (E") (A2") (A1') (A1')
(A1') (E") (E") (E') (E') (A1') (A1') (A2") (E')
(E') (A1') (E') (E') (A2") (E") (E") (E') (E')
(A2') (A2") (A1') (E') (E') (E") (E") (E') (E')
(A1') (A2") (A1') (E') (E') (A1') (A2") (E") (E")
(A1') (E') (E') (E") (E") (A2') (E') (E') (A2")
(E') (E') (E") (E") (A1') (A2") (A1') (E') (E')
(E') (E') (A1') (A2") (A1') (A1') (E') (E') (A1")
(A2") (E") (E") (E') (E') (A2') (E") (E") (E")
(E") (E') (E') (A1') (A2") (E') (E') (A1') (E')
(E') (E") (E") (A1") (E") (E") (E') (E') (A1')
(E") (E") (E') (E') (A1') (E') (E') (A2") (A1')
(A2') (A2") (E") (E") (E') (E') (E') (E') (E")
(E") (A1') (A2") (E') (E') (A1') (A1') (E') (E')
(A2") (A1') (A1') (E") (E") (A2') (E') (E') (A1')
(A2") (A1') (E') (E') (A2") (A1') (E') (E') (A2")
(E') (E') (A1') (A2") (A1') (A1') (E') (E') (A2")
(A1') (A2") (E') (E') (A1') (A1')
The electronic state is 1-A1'.
Gross orbital populations:
1
1 1 Cr 1S -.30100
2 2S 1.20080
3 3S 1.11050
4 4S .07801
5 5S .36473
6 6S -.00867
7 7PX -.07359
8 7PY -.07359
9 7PZ -.07406
10 8PX 1.49249
11 8PY 1.49249
12 8PZ 1.49748
13 9PX .56332
14 9PY .56332
15 9PZ .57184
16 10PX .19261
17 10PY .19261
18 10PZ .12895
19 11PX .00998
20 11PY .00998
21 11PZ .02100
22 12XX .06424
23 12YY .06424
24 12ZZ .07207
25 12XY .04811
26 12XZ 1.45569
27 12YZ 1.45569
28 13XX .10361
29 13YY .10361
30 13ZZ .19381
31 13XY .09368
32 13XZ .45935
33 13YZ .45935
34 14XX -.08210
35 14YY -.08210
36 14ZZ -.07283
37 14XY .03707
38 14XZ .01189
39 14YZ .01189
40 15XXX .01783
41 15YYY .01793
42 15ZZZ -.01795
43 15XYY .00596
44 15XXY .00625
45 15XXZ .02258
46 15XZZ .01105
47 15YZZ .01105
48 15YYZ .02258
49 15XYZ .00001
50 2 C 1S 1.17603
51 2S .81763
52 3S .83280
53 4S .58269
54 5PX .50762
55 5PY 1.00641
56 5PZ .48288
57 6PX .06980
58 6PY .04740
59 6PZ .05850
60 7XX -.00261
61 7YY .07338
62 7ZZ -.00448
63 7XY .02458
64 7XZ .00006
65 7YZ .02881
66 3 O 1S 1.13290
67 2S .86227
68 3S .99281
69 4S .78071
70 5PX 1.01702
71 5PY 1.20098
72 5PZ 1.06423
73 6PX .35628
74 6PY .14977
75 6PZ .36510
76 7XX .00101
77 7YY .02627
78 7ZZ .00138
79 7XY .01590
80 7XZ .00000
81 7YZ .01532
82 4 C 1S 1.17603
83 2S .81763
84 3S .83280
85 4S .58269
86 5PX .88171
87 5PY .63232
88 5PZ .48288
89 6PX .05300
90 6PY .06420
91 6PZ .05850
92 7XX .05754
93 7YY .01954
94 7ZZ -.00448
95 7XY .01827
96 7XZ .02163
97 7YZ .00725
98 5 O 1S 1.13290
99 2S .86227
100 3S .99281
101 4S .78071
102 5PX 1.15499
103 5PY 1.06301
104 5PZ 1.06423
105 6PX .20140
106 6PY .30466
107 6PZ .36510
108 7XX .02191
109 7YY .00928
110 7ZZ .00138
111 7XY .01200
112 7XZ .01149
113 7YZ .00383
114 6 C 1S 1.17603
115 2S .81763
116 3S .83280
117 4S .58269
118 5PX .88171
119 5PY .63232
120 5PZ .48288
121 6PX .05300
122 6PY .06420
123 6PZ .05850
124 7XX .05754
125 7YY .01954
126 7ZZ -.00448
127 7XY .01827
128 7XZ .02163
129 7YZ .00725
130 7 O 1S 1.13290
131 2S .86227
132 3S .99281
133 4S .78071
134 5PX 1.15499
135 5PY 1.06301
136 5PZ 1.06423
137 6PX .20140
138 6PY .30466
139 6PZ .36510
140 7XX .02191
141 7YY .00928
142 7ZZ .00138
143 7XY .01200
144 7XZ .01149
145 7YZ .00383
146 8 C 1S 1.17611
147 2S .81750
148 3S .82976
149 4S .65898
150 5PX .48644
151 5PY .48644
152 5PZ 1.00100
153 6PX .06106
154 6PY .06106
155 6PZ .05347
156 7XX -.00505
157 7YY -.00505
158 7ZZ .06222
159 7XY .00004
160 7XZ .02837
161 7YZ .02837
162 9 O 1S 1.13287
163 2S .86232
164 3S .98949
165 4S .77677
166 5PX 1.04825
167 5PY 1.04825
168 5PZ 1.19560
169 6PX .37081
170 6PY .37081
171 6PZ .15185
172 7XX .00156
173 7YY .00156
174 7ZZ .02684
175 7XY .00000
176 7XZ .01511
177 7YZ .01511
178 10 C 1S 1.17611
179 2S .81750
180 3S .82976
181 4S .65898
182 5PX .48644
183 5PY .48644
184 5PZ 1.00100
185 6PX .06106
186 6PY .06106
187 6PZ .05347
188 7XX -.00505
189 7YY -.00505
190 7ZZ .06222
191 7XY .00004
192 7XZ .02837
193 7YZ .02837
194 11 O 1S 1.13287
195 2S .86232
196 3S .98949
197 4S .77677
198 5PX 1.04825
199 5PY 1.04825
200 5PZ 1.19560
201 6PX .37081
202 6PY .37081
203 6PZ .15185
204 7XX .00156
205 7YY .00156
206 7ZZ .02684
207 7XY .00000
208 7XZ .01511
209 7YZ .01511
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 Cr 12.583069 .186131 .000729 .186131 .000729 .186131
2 C .186131 4.803297 .752026 .000295 .000040 .000295
3 O .000729 .752026 7.229208 .000040 .000000 .000040
4 C .186131 .000295 .000040 4.803297 .752026 .000295
5 O .000729 .000040 .000000 .752026 7.229208 .000040
6 C .186131 .000295 .000040 .000295 .000040 4.803297
7 O .000729 .000040 .000000 .000040 .000000 .752026
8 C .158912 -.020270 -.000038 -.020270 -.000038 -.020270
9 O -.003846 -.000038 -.000001 -.000038 -.000001 -.000038
10 C .158912 -.020270 -.000038 -.020270 -.000038 -.020270
11 O -.003846 -.000038 -.000001 -.000038 -.000001 -.000038
7 8 9 10 11
1 Cr .000729 .158912 -.003846 .158912 -.003846
2 C .000040 -.020270 -.000038 -.020270 -.000038
3 O .000000 -.000038 -.000001 -.000038 -.000001
4 C .000040 -.020270 -.000038 -.020270 -.000038
5 O .000000 -.000038 -.000001 -.000038 -.000001
6 C .752026 -.020270 -.000038 -.020270 -.000038
7 O 7.229208 -.000038 -.000001 -.000038 -.000001
8 C -.000038 4.916460 .742290 -.016053 .000026
9 O -.000001 .742290 7.268843 .000026 .000000
10 C -.000038 -.016053 .000026 4.916460 .742290
11 O -.000001 .000026 .000000 .742290 7.268843
Mulliken atomic charges:
1
1 Cr .546218
2 C .298494
3 O .018035
4 C .298494
5 O .018035
6 C .298494
7 O .018035
8 C .259290
9 O -.007194
10 C .259290
11 O -.007194
Sum of Mulliken charges= 2.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 Cr .546218
2 C .298494
3 O .018035
4 C .298494
5 O .018035
6 C .298494
7 O .018035
8 C .259290
9 O -.007194
10 C .259290
11 O -.007194
Sum of Mulliken charges= 2.00000
APT atomic charges:
1
1 Cr .295986
2 C .629341
3 O -.292903
4 C .629341
5 O -.292903
6 C .629341
7 O -.292903
8 C .692860
9 O -.345511
10 C .692861
11 O -.345511
Sum of APT charges= 2.00000
APT Atomic charges with hydrogens summed into heavy atoms:
1
1 Cr .295986
2 C .629341
3 O -.292903
4 C .629341
5 O -.292903
6 C .629341
7 O -.292903
8 C .692860
9 O -.345511
10 C .692861
11 O -.345511
Sum of APT charges= 2.00000
Electronic spatial extent (au): = 1996.3702
Charge= 2.0000 electrons
Dipole moment (field-independent basis, Debye):
X= .0000 Y= .0000 Z= .0000 Tot= .0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -47.3943 YY= -47.3943 ZZ= -50.3122
XY= .0000 XZ= .0000 YZ= .0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= .9726 YY= .9726 ZZ= -1.9452
XY= .0000 XZ= .0000 YZ= .0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= .0000 YYY= 11.0541 ZZZ= .0000 XYY= .0000
XXY= -11.0541 XXZ= .0000 XZZ= .0000 YZZ= .0000
YYZ= .0000 XYZ= .0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -623.8054 YYYY= -623.8054 ZZZZ= -818.9202 XXXY= .0000
XXXZ= .0000 YYYX= .0000 YYYZ= .0000 ZZZX= .0000
ZZZY= .0000 XXYY= -207.9351 XXZZ= -251.6871 YYZZ= -251.6871
XXYZ= .0000 YYXZ= .0000 ZZXY= .0000
N-N= 5.670010421181D+02 E-N=-2.622337441849D+03 KE= 6.064955325432D+02
Symmetry A1 KE= 3.325323397943D+02
Symmetry A2 KE= 1.786356007743D+01
Symmetry B1 KE= 1.230925122402D+02
Symmetry B2 KE= 1.330071204313D+02
Orbital energies and kinetic energies (alpha):
1 2
1 (A1')--O -21.06363 29.21112
2 (E')--O -21.06363 29.21112
3 (E')--O -21.06363 29.21112
4 (A1')--O -21.04142 29.21067
5 (A2")--O -21.04142 29.21070
6 (E')--O -11.77305 16.03211
7 (E')--O -11.77305 16.03211
8 (A1')--O -11.77305 16.03212
9 (A2")--O -11.75602 16.03330
10 (A1')--O -11.75602 16.03333
11 (A1')--O -4.07592 1.89556
12 (E')--O -2.72721 3.12580
13 (E')--O -2.72721 3.12580
14 (A2")--O -2.71550 3.09771
15 (A1')--O -1.88726 2.85354
16 (E')--O -1.88721 2.85615
17 (E')--O -1.88721 2.85615
18 (A1')--O -1.86630 2.84097
19 (A2")--O -1.86597 2.84032
20 (A1')--O -1.20104 2.01970
21 (E')--O -1.17517 2.54726
22 (E')--O -1.17517 2.54726
23 (A1')--O -1.15785 2.63132
24 (A2")--O -1.15616 2.55913
25 (A1')--O -1.07873 2.01481
26 (E')--O -1.03129 1.83096
27 (E')--O -1.03129 1.83096
28 (A2")--O -1.01732 1.86141
29 (E")--O -1.01352 2.05021
30 (E")--O -1.01352 2.05021
31 (E')--O -.99904 1.95419
32 (E')--O -.99904 1.95419
33 (A2')--O -.99608 1.97962
34 (A1')--O -.98930 1.95641
35 (E")--O -.98421 2.06499
36 (E")--O -.98421 2.06499
37 (E')--O -.97795 2.00904
38 (E')--O -.97795 2.00904
39 (A2")--O -.97563 1.96921
40 (E")--O -.87193 4.81659
41 (E")--O -.87193 4.81659
42 (E')--V -.37063 1.91532
43 (E')--V -.37063 1.91532
44 (E")--V -.27124 2.05001
45 (E")--V -.27124 2.05001
46 (A2")--V -.25450 1.60605
47 (A2')--V -.22503 1.78155
48 (E')--V -.22440 1.93183
49 (E')--V -.22440 1.93183
50 (A1')--V -.21269 .26272
51 (E')--V -.17800 3.67075
52 (E')--V -.17800 3.67075
53 (E')--V -.17254 .33333
54 (E')--V -.17254 .33333
55 (E")--V -.16832 1.91601
56 (E")--V -.16832 1.91601
57 (A2")--V -.16673 .31106
58 (A1')--V -.14076 3.88080
59 (A1')--V -.12227 .53196
60 (A1')--V -.08239 .70886
61 (E")--V -.05021 .67983
62 (E")--V -.05021 .67983
63 (E')--V -.04755 .95493
64 (E')--V -.04755 .95493
65 (A1')--V .02317 .82369
66 (A1')--V .03574 1.74651
67 (A2")--V .07357 .90621
68 (E')--V .09142 1.55782
69 (E')--V .09142 1.55782
70 (A1')--V .12588 1.32972
71 (E')--V .15365 1.32342
72 (E')--V .15365 1.32342
73 (A2")--V .17457 1.96115
74 (E")--V .17557 1.47837
75 (E")--V .17557 1.47837
76 (E')--V .18917 1.58606
77 (E')--V .18917 1.58606
78 (A2')--V .19431 1.43674
79 (A2")--V .20856 1.17570
80 (A1')--V .22459 1.12495
81 (E')--V .30196 1.40893
82 (E')--V .30196 1.40893
83 (E")--V .31825 1.50420
84 (E")--V .31825 1.50420
85 (E')--V .42056 1.72100
86 (E')--V .42056 1.72100
87 (A1')--V .44014 1.91825
88 (A2")--V .46272 1.62466
89 (A1')--V .46662 1.62760
90 (E')--V .49613 2.53409
91 (E')--V .49613 2.53409
92 (A1')--V .49827 3.32023
93 (A2")--V .52265 2.91986
94 (E")--V .54656 3.68462
95 (E")--V .54656 3.68462
96 (A1')--V .62620 2.02866
97 (E')--V .65929 3.41047
98 (E')--V .65929 3.41047
99 (E")--V .68312 2.66267
100 (E")--V .68312 2.66267
101 (A2')--V .68515 2.77046
102 (E')--V .70155 2.90467
103 (E')--V .70155 2.90467
104 (A2")--V .73521 2.57537
105 (E')--V .76891 2.78604
106 (E')--V .76891 2.78604
107 (E")--V .79940 2.65878
108 (E")--V .79940 2.65878
109 (A1')--V .80192 3.86551
110 (A2")--V .87454 2.87737
111 (A1')--V .91662 3.29859
112 (E')--V .97145 3.60510
113 (E')--V .97145 3.60510
114 (E')--V 1.11633 3.26968
115 (E')--V 1.11633 3.26968
116 (A1')--V 1.16202 2.69608
117 (A2")--V 1.17194 2.77787
118 (A1')--V 1.24167 3.57665
119 (A1')--V 1.25056 3.91339
120 (E')--V 1.29859 3.00610
121 (E')--V 1.29859 3.00610
122 (A1")--V 1.30969 2.54070
123 (A2")--V 1.31498 3.71912
124 (E")--V 1.33076 2.55780
125 (E")--V 1.33076 2.55780
126 (E')--V 1.34921 2.63947
127 (E')--V 1.34921 2.63947
128 (A2')--V 1.37866 2.87061
129 (E")--V 1.38371 2.60206
130 (E")--V 1.38371 2.60206
131 (E")--V 1.39981 2.96243
132 (E")--V 1.39981 2.96243
133 (E')--V 1.40615 2.90244
134 (E')--V 1.40615 2.90244
135 (A1')--V 1.46389 2.81084
136 (A2")--V 1.49567 3.08048
137 (E')--V 1.51031 3.07009
138 (E')--V 1.51031 3.07009
139 (A1')--V 1.51041 2.80242
140 (E')--V 1.56760 3.28409
141 (E')--V 1.56760 3.28409
142 (E")--V 1.62359 3.32126
143 (E")--V 1.62359 3.32126
144 (A1")--V 1.92126 3.13344
145 (E")--V 1.92697 3.14336
146 (E")--V 1.92697 3.14336
147 (E')--V 1.92705 3.14346
148 (E')--V 1.92705 3.14346
149 (A1')--V 1.93923 3.17533
150 (E")--V 1.94110 3.14038
151 (E")--V 1.94110 3.14038
152 (E')--V 1.94562 3.15902
153 (E')--V 1.94562 3.15902
154 (A1')--V 2.25792 4.23966
155 (E')--V 2.35400 4.18141
156 (E')--V 2.35400 4.18141
157 (A2")--V 2.36843 4.26996
158 (A1')--V 2.43850 4.14257
159 (A2')--V 2.54559 3.93956
160 (A2")--V 2.55830 3.97901
161 (E")--V 2.55957 3.92708
162 (E")--V 2.55957 3.92708
163 (E')--V 2.56618 3.97058
164 (E')--V 2.56618 3.97058
165 (E')--V 2.60627 4.07438
166 (E')--V 2.60627 4.07438
167 (E")--V 2.64761 4.05620
168 (E")--V 2.64761 4.05620
169 (A1')--V 2.74233 5.76283
170 (A2")--V 2.83744 5.74534
171 (E')--V 2.88478 5.79710
172 (E')--V 2.88478 5.79710
173 (A1')--V 2.88582 5.64636
174 (A1')--V 3.05976 5.79379
175 (E')--V 3.72705 8.60113
176 (E')--V 3.72705 8.60113
177 (A2")--V 3.77742 8.38523
178 (A1')--V 3.79495 8.56148
179 (A1')--V 3.92209 8.53918
180 (E")--V 3.93355 7.20364
181 (E")--V 3.93355 7.20364
182 (A2')--V 3.95279 7.20666
183 (E')--V 4.01080 7.33415
184 (E')--V 4.01080 7.33415
185 (A1')--V 4.08432 7.67638
186 (A2")--V 4.15691 7.87931
187 (A1')--V 4.21361 9.64131
188 (E')--V 4.22446 9.65916
189 (E')--V 4.22446 9.65916
190 (A2")--V 4.22748 9.43928
191 (A1')--V 4.30214 9.72223
192 (E')--V 6.27509 10.11278
193 (E')--V 6.27509 10.11278
194 (A2")--V 6.42723 10.18200
195 (E')--V 27.08364 59.51776
196 (E')--V 27.08364 59.51776
197 (A1')--V 27.11715 59.42950
198 (A2")--V 27.17191 59.57640
199 (A1')--V 27.18097 59.56724
200 (A1')--V 31.05724 21.07225
201 (E')--V 36.61115 33.00344
202 (E')--V 36.61115 33.00344
203 (A2")--V 36.71344 33.04304
204 (A1')--V 45.07414 106.44240
205 (A2")--V 45.09139 106.45038
206 (E')--V 45.09394 106.45708
207 (E')--V 45.09394 106.45708
208 (A1')--V 45.15868 106.47920
209 (A1')--V 79.78061 37.71709
Total kinetic energy from orbitals= 6.064955325432D+02
Exact polarizability: 57.008 .000 57.008 .000 .000 61.918
Approx polarizability: 54.150 .000 54.150 .000 .000 62.954
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Thu Jun 26 17:20:36 2003, MaxMem= 40000000 cpu: 4.9
(Enter /gaussiandv/gdv/l701.exe)
Compute integral second derivatives.
... and contract with generalized density number 0.
12 Symmetry operations used in ECPInt.
ECPInt: NShTT= 3655 NPrTT= 15099 LenC2= 3656 LenP2D= 13782.
LDataN: DoStor=F MaxTD1= 8 Len= 415
LDataN: DoStor=T MaxTD1= 8 Len= 415
Leave Link 701 at Thu Jun 26 17:20:54 2003, MaxMem= 40000000 cpu: 11.0
(Enter /gaussiandv/gdv/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Thu Jun 26 17:20:55 2003, MaxMem= 40000000 cpu: .0
(Enter /gaussiandv/gdv/l703.exe)
Compute integral second derivatives, UseDBF=F.
Integral derivatives from FoFDir, PRISM(SPDF).
Petite list used in FoFDir.
MinBra= 0 MaxBra= 3 Meth= 1.
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
Leave Link 703 at Thu Jun 26 17:24:36 2003, MaxMem= 40000000 cpu: 109.7
(Enter /gaussiandv/gdv/l716.exe)
Dipole = 6.08830602D-14-2.20893513D-13-2.28782590D-13
Polarizability= 5.70080064D+01-1.18181814D-14 5.70080080D+01
4.43355599D-16 1.99449400D-06 6.19182135D+01
HyperPolar = 8.29552068D-13 1.07763879D+01 4.45331241D-16
-1.07763848D+01-7.91598467D-05-3.25647669D-14
-1.82809641D-04 8.07096412D-14-3.07658125D-04
4.34176497D-04
Full mass-weighted force constant matrix:
Low frequencies --- -82.5209 -82.5163 -81.8325 -81.8321 -80.1075 -.0018
Low frequencies --- -.0008 -.0002 152.9825
****** 2 imaginary frequencies (negative Signs) ******
Diagonal vibrational polarizability:
5.4435357 5.4435231 9.1554820
Diagonal vibrational hyperpolarizability:
.0000000 49.0349155 .0005770
Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
activities (A**4/AMU), depolarization ratios for plane and unpolarized
incident light, reduced masses (AMU), force constants (mDyne/A),
and normal coordinates:
1 2 3 4 5
E' E' E" E" E'
Frequencies --- -81.8325 -81.8321 152.9168 152.9172 180.6118
Reduced masses --- 14.8904 14.8904 14.7814 14.7814 16.8505
Force constants --- .0588 .0587 .2036 .2036 .3239
IR Intensities --- .5069 .5068 .0000 .0000 .3095
Raman Activities --- .4078 .4078 .9640 .9640 .0318
Depol. (Plane) --- .7500 .7500 .7500 .7500 .7500
Depol. (Unpol) --- .8571 .8571 .8571 .8571 .8571
Coord Atom Element:
1 1 24 -.14670 .00000 .00000 .00000 .00000
2 1 24 .00000 -.14670 .00000 .00000 .23153
3 1 24 .00000 .00000 .00000 .00000 .00000
1 2 6 .50949 .00000 .00000 .00000 .00000
2 2 6 .00000 -.14126 .00000 .00000 .27716
3 2 6 .00000 .00000 .32969 .00000 .00000
1 3 8 .53851 .00000 .00000 .00000 .00000
2 3 8 .00000 -.14079 .00000 .00000 .28191
3 3 8 .00000 .00000 .51349 .00000 .00000
1 4 6 .02143 .28179 .00000 .00000 -.11594
2 4 6 .28178 .34681 .00000 .00000 .07635
3 4 6 .00000 .00000 -.16485 .28552 .00000
1 5 8 .02903 .29415 .00000 .00000 -.12943
2 5 8 .29414 .36869 .00000 .00000 .05772
3 5 8 .00000 .00000 -.25675 .44469 .00000
1 6 6 .02143 -.28179 .00000 .00000 .11594
2 6 6 -.28179 .34680 .00000 .00000 .07635
3 6 6 .00000 .00000 -.16484 -.28552 .00000
1 7 8 .02903 -.29415 .00000 .00000 .12943
2 7 8 -.29415 .36868 .00000 .00000 .05772
3 7 8 .00000 .00000 -.25674 -.44469 .00000
1 8 6 -.15938 .00000 .00000 .26526 .00000
2 8 6 .00000 -.15938 .26526 .00000 -.27641
3 8 6 .00000 .00000 .00000 .00000 .00000
1 9 8 -.14772 .00000 .00000 .38777 .00000
2 9 8 .00000 -.14772 .38777 .00000 -.52848
3 9 8 .00000 .00000 .00000 .00000 .00000
1 10 6 -.15938 .00000 .00000 -.26526 .00000
2 10 6 .00000 -.15938 -.26526 .00000 -.27641
3 10 6 .00000 .00000 .00000 .00000 .00000
1 11 8 -.14772 .00000 .00000 -.38777 .00000
2 11 8 .00000 -.14772 -.38777 .00000 -.52848
3 11 8 .00000 .00000 .00000 .00000 .00000
6 7 8 9 10
E' A2" A1' A1' E'
Frequencies --- 180.6127 222.1846 334.0640 355.5630 449.7500
Reduced masses --- 16.8505 16.7466 14.1094 14.1165 20.5998
Force constants --- .3239 .4871 .9277 1.0515 2.4550
IR Intensities --- .3095 1.3620 .0000 .0000 7.9452
Raman Activities --- .0318 .0000 4.0075 .0699 .5255
Depol. (Plane) --- .7500 .5055 .3027 .5158 .7500
Depol. (Unpol) --- .8571 .6715 .4647 .6806 .8571
Coord Atom Element:
1 1 24 .23153 .00000 .00000 .00000 .41295
2 1 24 .00000 .00000 .00000 .00000 .00001
3 1 24 .00000 -.21125 .00000 .00000 .00000
1 2 6 .00941 .00000 .00000 .00000 .06558
2 2 6 .00000 .00000 .38188 -.10689 -.00001
3 2 6 .00000 .14693 .00000 .00000 .00000
1 3 8 -.01701 .00000 .00000 .00000 -.03755
2 3 8 .00000 .00000 .40409 -.11305 -.00001
3 3 8 .00000 .44157 .00000 .00000 .00000
1 4 6 .21022 .00000 .33072 -.09257 -.34208
2 4 6 -.11594 .00000 -.19094 .05345 .23536
3 4 6 .00000 .14693 .00000 .00000 -.00001
1 5 8 .20718 .00000 .34995 -.09791 -.40732
2 5 8 -.12943 .00000 -.20204 .05653 .21349
3 5 8 .00000 .44157 .00000 .00000 .00000
1 6 6 .21022 .00000 -.33072 .09257 -.34209
2 6 6 .11594 .00000 -.19094 .05345 -.23537
3 6 6 .00000 .14693 .00000 .00000 .00001
1 7 8 .20718 .00000 -.34995 .09791 -.40733
2 7 8 .12943 .00000 -.20204 .05653 -.21350
3 7 8 .00000 .44157 .00000 .00000 .00000
1 8 6 -.27641 .00000 .00000 .00000 .12761
2 8 6 .00000 .00000 .00000 .00000 .00000
3 8 6 .00000 -.27260 .13130 .46686 .00000
1 9 8 -.52848 .00000 .00000 .00000 -.10808
2 9 8 .00000 .00000 .00000 .00000 .00000
3 9 8 .00000 -.28020 .13814 .49571 .00000
1 10 6 -.27641 .00000 .00000 .00000 .12760
2 10 6 .00000 .00000 .00000 .00000 .00000
3 10 6 .00000 -.27260 -.13130 -.46686 .00000
1 11 8 -.52848 .00000 .00000 .00000 -.10808
2 11 8 .00000 .00000 .00000 .00000 .00000
3 11 8 .00000 -.28020 -.13814 -.49571 .00000
11 12 13 14 15
E' A2" A2' E" E"
Frequencies --- 449.7500 481.2450 517.1395 526.9358 526.9362
Reduced masses --- 20.5999 21.5671 12.7560 12.7480 12.7480
Force constants --- 2.4550 2.9429 2.0099 2.0855 2.0855
IR Intensities --- 7.9452 .2633 .0000 .0000 .0000
Raman Activities --- .5255 .0000 .0000 .0356 .0356
Depol. (Plane) --- .7500 .6886 .7500 .7500 .7500
Depol. (Unpol) --- .8571 .8156 .8571 .8571 .8571
Coord Atom Element:
1 1 24 -.00001 .00000 .00000 .00000 .00000
2 1 24 .41295 .00000 .00000 .00000 .00000
3 1 24 .00000 .44452 .00000 .00001 .00000
1 2 6 .00000 .00000 .51986 .00000 -.00008
2 2 6 -.47797 .00000 .00000 .00000 .00000
3 2 6 -.00001 .15993 .00000 -.47744 .00000
1 3 8 .00000 .00000 -.25115 .00000 .00006
2 3 8 -.53059 .00000 .00000 .00000 .00000
3 3 8 .00000 -.11491 .00000 .22018 .00000
1 4 6 .23538 .00000 -.25993 -.00004 -.00002
2 4 6 -.07031 .00000 -.45021 -.00006 -.00004
3 4 6 .00000 .15992 .00000 .23872 -.41348
1 5 8 .21350 .00000 .12558 .00003 .00002
2 5 8 -.16081 .00000 .21750 .00005 .00003
3 5 8 .00000 -.11490 .00000 -.11009 .19068
1 6 6 -.23536 .00000 -.25993 .00004 -.00002
2 6 6 -.07030 .00000 .45021 -.00006 .00004
3 6 6 .00000 .15992 .00000 .23872 .41348
1 7 8 -.21348 .00000 .12558 -.00003 .00002
2 7 8 -.16080 .00000 -.21750 .00005 -.00003
3 7 8 .00000 -.11490 .00000 -.11009 -.19068
1 8 6 .00000 .00000 .00000 .00000 .48521
2 8 6 .12761 -.00001 .00000 .48521 .00000
3 8 6 .00000 -.39140 .00000 -.00001 .00000
1 9 8 .00000 .00000 .00000 .00000 -.23928
2 9 8 -.10808 .00001 .00000 -.23928 .00000
3 9 8 .00000 -.43571 .00000 -.00001 .00000
1 10 6 .00000 .00000 .00000 .00000 -.48520
2 10 6 .12760 .00001 .00000 -.48520 .00000
3 10 6 .00000 -.39140 .00000 -.00001 .00000
1 11 8 .00000 .00000 .00000 .00000 .23928
2 11 8 -.10808 -.00001 .00000 .23927 .00000
3 11 8 .00000 -.43571 .00000 -.00001 .00000
16 17 18 19 20
E' E' E" E" E'
Frequencies --- 532.2980 532.2980 642.8720 642.8733 650.6446
Reduced masses --- 13.3862 13.3862 12.7864 12.7864 13.3735
Force constants --- 2.2347 2.2347 3.1135 3.1135 3.3357
IR Intensities --- 2.5576 2.5576 .0000 .0000 16.7217
Raman Activities --- 1.5651 1.5651 5.2950 5.2949 .0063
Depol. (Plane) --- .7500 .7500 .7500 .7500 .7500
Depol. (Unpol) --- .8571 .8571 .8571 .8571 .8571
Coord Atom Element:
1 1 24 .00000 -.02342 .00000 .00000 .00000
2 1 24 -.02342 .00000 .00000 .00000 .12045
3 1 24 .00000 .00000 .00000 .00000 .00000
1 2 6 .00000 .65943 .00000 .00000 .00000
2 2 6 .01819 .00000 .00000 .00000 -.02018
3 2 6 -.00006 .00000 .00000 .56003 .00000
1 3 8 .00000 -.47494 .00000 .00000 .00000
2 3 8 .02120 .00000 .00000 .00000 -.02589
3 3 8 .00003 .00000 .00000 -.27859 .00000
1 4 6 .27766 .17850 .00000 .00000 -.01438
2 4 6 .49912 .27767 .00000 .00000 -.04510
3 4 6 .00003 -.00005 .48500 -.28001 .00000
1 5 8 -.21483 -.10284 .00000 .00000 .02323
2 5 8 -.35091 -.21484 .00000 .00000 .01434
3 5 8 -.00001 .00002 -.24127 .13930 .00000
1 6 6 -.27766 .17850 .00000 .00000 .01438
2 6 6 .49912 -.27766 .00000 .00000 -.04510
3 6 6 .00003 .00005 -.48500 -.28001 .00000
1 7 8 .21483 -.10284 .00000 .00000 -.02323
2 7 8 -.35091 .21483 .00000 .00000 .01434
3 7 8 -.00001 -.00002 .24127 .13930 .00000
1 8 6 .00000 -.05080 .40785 .00000 .00000
2 8 6 -.05080 .00000 .00000 .40786 -.62525
3 8 6 .00000 .00000 .00000 .00000 .00000
1 9 8 .00000 .03518 -.20055 .00000 .00000
2 9 8 .03518 .00000 .00000 -.20055 .31351
3 9 8 .00000 .00000 .00000 .00000 .00000
1 10 6 .00000 -.05093 -.40786 .00000 .00000
2 10 6 -.05093 .00000 .00000 -.40786 -.62524
3 10 6 .00000 .00000 .00000 .00000 .00000
1 11 8 .00000 .03525 .20055 .00000 .00000
2 11 8 .03525 .00000 .00000 .20055 .31351
3 11 8 .00000 .00000 .00000 .00000 .00000
21 22 23 24 25
E' A2" A2" A1' E'
Frequencies --- 650.6453 735.4204 2210.7699 2218.1030 2263.1167
Reduced masses --- 13.3735 13.7710 13.3431 13.3310 13.3386
Force constants --- 3.3357 4.3882 38.4232 38.6436 40.2509
IR Intensities --- 16.7217 129.6850 350.4343 .0000 150.0439
Raman Activities --- .0063 .0000 .0000 69.9329 27.0804
Depol. (Plane) --- .7500 .7499 .4805 .3264 .7500
Depol. (Unpol) --- .8571 .8571 .6491 .4922 .8571
Coord Atom Element:
1 1 24 .12045 .00000 .00000 .00000 .00000
2 1 24 .00000 .00000 .00000 .00000 -.01232
3 1 24 .00000 -.17432 -.01081 .00000 .00000
1 2 6 -.05340 .00000 .00000 .00000 .00000
2 2 6 .00000 .00000 .00000 .06250 .66647
3 2 6 .00000 .52598 -.00613 .00000 .00000
1 3 8 .02775 .00000 .00000 .00000 .00000
2 3 8 .00000 .00000 .00000 -.04352 -.47157
3 3 8 .00000 -.21554 .00080 .00000 .00000
1 4 6 -.02848 .00000 .00000 .05413 -.28843
2 4 6 -.01438 .00000 .00000 -.03125 .16678
3 4 6 .00000 .52598 -.00613 .00000 .00000
1 5 8 -.01248 .00000 .00000 -.03769 .20411
2 5 8 .02323 .00000 .00000 .02176 -.11796
3 5 8 .00000 -.21554 .00080 .00000 .00000
1 6 6 -.02848 .00000 .00000 -.05413 .28853
2 6 6 .01438 .00000 .00000 -.03125 .16684
3 6 6 .00000 .52598 -.00613 .00000 .00000
1 7 8 -.01248 .00000 .00000 .03769 -.20418
2 7 8 -.02323 .00000 .00000 .02176 -.11800
3 7 8 .00000 -.21554 .00080 .00000 .00000
1 8 6 -.62525 .00000 .00000 .00000 .00000
2 8 6 .00000 .00000 .00000 .00000 -.00179
3 8 6 .00000 .00911 .57652 -.57232 .00000
1 9 8 .31351 .00000 .00000 .00000 .00000
2 9 8 .00000 .00000 .00000 .00000 -.00004
3 9 8 .00000 .00761 -.40929 .40466 .00000
1 10 6 -.62524 .00000 .00000 .00000 .00000
2 10 6 .00000 .00000 .00000 .00000 -.00179
3 10 6 .00000 .00911 .57652 .57232 .00000
1 11 8 .31351 .00000 .00000 .00000 .00000
2 11 8 .00000 .00000 .00000 .00000 -.00004
3 11 8 .00000 .00761 -.40928 -.40466 .00000
26 27
E' A1'
Frequencies --- 2263.1167 2266.8987
Reduced masses --- 13.3386 13.3369
Force constants --- 40.2509 40.3804
IR Intensities --- 150.0439 .0000
Raman Activities --- 27.0804 97.1754
Depol. (Plane) --- .7500 .1073
Depol. (Unpol) --- .8571 .1938
Coord Atom Element:
1 1 24 -.01232 .00000
2 1 24 .00000 .00000
3 1 24 .00000 .00000
1 2 6 .00026 .00000
2 2 6 -.00007 .46682
3 2 6 .00000 .00000
1 3 8 -.00012 .00000
2 3 8 .00005 -.33110
3 3 8 .00000 .00000
1 4 6 .49995 .40427
2 4 6 -.28850 -.23341
3 4 6 .00000 .00000
1 5 8 -.35373 -.28674
2 5 8 .20416 .16555
3 5 8 .00000 .00000
1 6 6 .49989 -.40427
2 6 6 .28846 -.23341
3 6 6 .00000 .00000
1 7 8 -.35369 .28674
2 7 8 -.20413 .16555
3 7 8 .00000 .00000
1 8 6 -.00179 .00000
2 8 6 .00000 .00000
3 8 6 .00000 .07613
1 9 8 -.00004 .00000
2 9 8 .00000 .00000
3 9 8 .00000 -.05378
1 10 6 -.00179 .00000
2 10 6 .00000 .00000
3 10 6 .00000 -.07613
1 11 8 -.00004 .00000
2 11 8 .00000 .00000
3 11 8 .00000 .05378
Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
activities (A**4/AMU), depolarization ratios for plane and unpolarized
incident light, reduced masses (AMU), force constants (mDyne/A),
and normal coordinates:
1 2 3
E' E' E"
Frequencies -- -81.8325 -81.8321 152.9168
Red. masses -- 14.8904 14.8904 14.7814
Frc consts -- .0588 .0587 .2036
IR Inten -- .5069 .5068 .0000
Raman Activ -- .4078 .4078 .9640
Depolar (P) -- .7500 .7500 .7500
Depolar (U) -- .8571 .8571 .8571
Atom AN X Y Z X Y Z X Y Z
1 24 -.15 .00 .00 .00 -.15 .00 .00 .00 .00
2 6 .51 .00 .00 .00 -.14 .00 .00 .00 .33
3 8 .54 .00 .00 .00 -.14 .00 .00 .00 .51
4 6 .02 .28 .00 .28 .35 .00 .00 .00 -.16
5 8 .03 .29 .00 .29 .37 .00 .00 .00 -.26
6 6 .02 -.28 .00 -.28 .35 .00 .00 .00 -.16
7 8 .03 -.29 .00 -.29 .37 .00 .00 .00 -.26
8 6 -.16 .00 .00 .00 -.16 .00 .00 .27 .00
9 8 -.15 .00 .00 .00 -.15 .00 .00 .39 .00
10 6 -.16 .00 .00 .00 -.16 .00 .00 -.27 .00
11 8 -.15 .00 .00 .00 -.15 .00 .00 -.39 .00
4 5 6
E" E' E'
Frequencies -- 152.9172 180.6118 180.6127
Red. masses -- 14.7814 16.8505 16.8505
Frc consts -- .2036 .3239 .3239
IR Inten -- .0000 .3095 .3095
Raman Activ -- .9640 .0318 .0318
Depolar (P) -- .7500 .7500 .7500
Depolar (U) -- .8571 .8571 .8571
Atom AN X Y Z X Y Z X Y Z
1 24 .00 .00 .00 .00 .23 .00 .23 .00 .00
2 6 .00 .00 .00 .00 .28 .00 .01 .00 .00
3 8 .00 .00 .00 .00 .28 .00 -.02 .00 .00
4 6 .00 .00 .29 -.12 .08 .00 .21 -.12 .00
5 8 .00 .00 .44 -.13 .06 .00 .21 -.13 .00
6 6 .00 .00 -.29 .12 .08 .00 .21 .12 .00
7 8 .00 .00 -.44 .13 .06 .00 .21 .13 .00
8 6 .27 .00 .00 .00 -.28 .00 -.28 .00 .00
9 8 .39 .00 .00 .00 -.53 .00 -.53 .00 .00
10 6 -.27 .00 .00 .00 -.28 .00 -.28 .00 .00
11 8 -.39 .00 .00 .00 -.53 .00 -.53 .00 .00
7 8 9
A2" A1' A1'
Frequencies -- 222.1846 334.0640 355.5630
Red. masses -- 16.7466 14.1094 14.1165
Frc consts -- .4871 .9277 1.0515
IR Inten -- 1.3620 .0000 .0000
Raman Activ -- .0000 4.0075 .0699
Depolar (P) -- .5055 .3027 .5158
Depolar (U) -- .6715 .4647 .6806
Atom AN X Y Z X Y Z X Y Z
1 24 .00 .00 -.21 .00 .00 .00 .00 .00 .00
2 6 .00 .00 .15 .00 .38 .00 .00 -.11 .00
3 8 .00 .00 .44 .00 .40 .00 .00 -.11 .00
4 6 .00 .00 .15 .33 -.19 .00 -.09 .05 .00
5 8 .00 .00 .44 .35 -.20 .00 -.10 .06 .00
6 6 .00 .00 .15 -.33 -.19 .00 .09 .05 .00
7 8 .00 .00 .44 -.35 -.20 .00 .10 .06 .00
8 6 .00 .00 -.27 .00 .00 .13 .00 .00 .47
9 8 .00 .00 -.28 .00 .00 .14 .00 .00 .50
10 6 .00 .00 -.27 .00 .00 -.13 .00 .00 -.47
11 8 .00 .00 -.28 .00 .00 -.14 .00 .00 -.50
10 11 12
E' E' A2"
Frequencies -- 449.7500 449.7500 481.2450
Red. masses -- 20.5998 20.5999 21.5671
Frc consts -- 2.4550 2.4550 2.9429
IR Inten -- 7.9452 7.9452 .2633
Raman Activ -- .5255 .5255 .0000
Depolar (P) -- .7500 .7500 .6886
Depolar (U) -- .8571 .8571 .8156
Atom AN X Y Z X Y Z X Y Z
1 24 .41 .00 .00 .00 .41 .00 .00 .00 .44
2 6 .07 .00 .00 .00 -.48 .00 .00 .00 .16
3 8 -.04 .00 .00 .00 -.53 .00 .00 .00 -.11
4 6 -.34 .24 .00 .24 -.07 .00 .00 .00 .16
5 8 -.41 .21 .00 .21 -.16 .00 .00 .00 -.11
6 6 -.34 -.24 .00 -.24 -.07 .00 .00 .00 .16
7 8 -.41 -.21 .00 -.21 -.16 .00 .00 .00 -.11
8 6 .13 .00 .00 .00 .13 .00 .00 .00 -.39
9 8 -.11 .00 .00 .00 -.11 .00 .00 .00 -.44
10 6 .13 .00 .00 .00 .13 .00 .00 .00 -.39
11 8 -.11 .00 .00 .00 -.11 .00 .00 .00 -.44
13 14 15
A2' E" E"
Frequencies -- 517.1395 526.9358 526.9362
Red. masses -- 12.7560 12.7480 12.7480
Frc consts -- 2.0099 2.0855 2.0855
IR Inten -- .0000 .0000 .0000
Raman Activ -- .0000 .0356 .0356
Depolar (P) -- .7500 .7500 .7500
Depolar (U) -- .8571 .8571 .8571
Atom AN X Y Z X Y Z X Y Z
1 24 .00 .00 .00 .00 .00 .00 .00 .00 .00
2 6 .52 .00 .00 .00 .00 -.48 .00 .00 .00
3 8 -.25 .00 .00 .00 .00 .22 .00 .00 .00
4 6 -.26 -.45 .00 .00 .00 .24 .00 .00 -.41
5 8 .13 .22 .00 .00 .00 -.11 .00 .00 .19
6 6 -.26 .45 .00 .00 .00 .24 .00 .00 .41
7 8 .13 -.22 .00 .00 .00 -.11 .00 .00 -.19
8 6 .00 .00 .00 .00 .49 .00 .49 .00 .00
9 8 .00 .00 .00 .00 -.24 .00 -.24 .00 .00
10 6 .00 .00 .00 .00 -.49 .00 -.49 .00 .00
11 8 .00 .00 .00 .00 .24 .00 .24 .00 .00
16 17 18
E' E' E"
Frequencies -- 532.2980 532.2980 642.8720
Red. masses -- 13.3862 13.3862 12.7864
Frc consts -- 2.2347 2.2347 3.1135
IR Inten -- 2.5576 2.5576 .0000
Raman Activ -- 1.5651 1.5651 5.2950
Depolar (P) -- .7500 .7500 .7500
Depolar (U) -- .8571 .8571 .8571
Atom AN X Y Z X Y Z X Y Z
1 24 .00 -.02 .00 -.02 .00 .00 .00 .00 .00
2 6 .00 .02 .00 .66 .00 .00 .00 .00 .00
3 8 .00 .02 .00 -.47 .00 .00 .00 .00 .00
4 6 .28 .50 .00 .18 .28 .00 .00 .00 .48
5 8 -.21 -.35 .00 -.10 -.21 .00 .00 .00 -.24
6 6 -.28 .50 .00 .18 -.28 .00 .00 .00 -.48
7 8 .21 -.35 .00 -.10 .21 .00 .00 .00 .24
8 6 .00 -.05 .00 -.05 .00 .00 .41 .00 .00
9 8 .00 .04 .00 .04 .00 .00 -.20 .00 .00
10 6 .00 -.05 .00 -.05 .00 .00 -.41 .00 .00
11 8 .00 .04 .00 .04 .00 .00 .20 .00 .00
19 20 21
E" E' E'
Frequencies -- 642.8733 650.6446 650.6453
Red. masses -- 12.7864 13.3735 13.3735
Frc consts -- 3.1135 3.3357 3.3357
IR Inten -- .0000 16.7217 16.7217
Raman Activ -- 5.2949 .0063 .0063
Depolar (P) -- .7500 .7500 .7500
Depolar (U) -- .8571 .8571 .8571
Atom AN X Y Z X Y Z X Y Z
1 24 .00 .00 .00 .00 .12 .00 .12 .00 .00
2 6 .00 .00 .56 .00 -.02 .00 -.05 .00 .00
3 8 .00 .00 -.28 .00 -.03 .00 .03 .00 .00
4 6 .00 .00 -.28 -.01 -.05 .00 -.03 -.01 .00
5 8 .00 .00 .14 .02 .01 .00 -.01 .02 .00
6 6 .00 .00 -.28 .01 -.05 .00 -.03 .01 .00
7 8 .00 .00 .14 -.02 .01 .00 -.01 -.02 .00
8 6 .00 .41 .00 .00 -.63 .00 -.63 .00 .00
9 8 .00 -.20 .00 .00 .31 .00 .31 .00 .00
10 6 .00 -.41 .00 .00 -.63 .00 -.63 .00 .00
11 8 .00 .20 .00 .00 .31 .00 .31 .00 .00
22 23 24
A2" A2" A1'
Frequencies -- 735.4204 2210.7699 2218.1030
Red. masses -- 13.7710 13.3431 13.3310
Frc consts -- 4.3882 38.4232 38.6436
IR Inten -- 129.6850 350.4343 .0000
Raman Activ -- .0000 .0000 69.9329
Depolar (P) -- .7499 .4805 .3264
Depolar (U) -- .8571 .6491 .4922
Atom AN X Y Z X Y Z X Y Z
1 24 .00 .00 -.17 .00 .00 -.01 .00 .00 .00
2 6 .00 .00 .53 .00 .00 -.01 .00 .06 .00
3 8 .00 .00 -.22 .00 .00 .00 .00 -.04 .00
4 6 .00 .00 .53 .00 .00 -.01 .05 -.03 .00
5 8 .00 .00 -.22 .00 .00 .00 -.04 .02 .00
6 6 .00 .00 .53 .00 .00 -.01 -.05 -.03 .00
7 8 .00 .00 -.22 .00 .00 .00 .04 .02 .00
8 6 .00 .00 .01 .00 .00 .58 .00 .00 -.57
9 8 .00 .00 .01 .00 .00 -.41 .00 .00 .40
10 6 .00 .00 .01 .00 .00 .58 .00 .00 .57
11 8 .00 .00 .01 .00 .00 -.41 .00 .00 -.40
25 26 27
E' E' A1'
Frequencies -- 2263.1167 2263.1167 2266.8987
Red. masses -- 13.3386 13.3386 13.3369
Frc consts -- 40.2509 40.2509 40.3804
IR Inten -- 150.0439 150.0439 .0000
Raman Activ -- 27.0804 27.0804 97.1754
Depolar (P) -- .7500 .7500 .1073
Depolar (U) -- .8571 .8571 .1938
Atom AN X Y Z X Y Z X Y Z
1 24 .00 -.01 .00 -.01 .00 .00 .00 .00 .00
2 6 .00 .67 .00 .00 .00 .00 .00 .47 .00
3 8 .00 -.47 .00 .00 .00 .00 .00 -.33 .00
4 6 -.29 .17 .00 .50 -.29 .00 .40 -.23 .00
5 8 .20 -.12 .00 -.35 .20 .00 -.29 .17 .00
6 6 .29 .17 .00 .50 .29 .00 -.40 -.23 .00
7 8 -.20 -.12 .00 -.35 -.20 .00 .29 .17 .00
8 6 .00 .00 .00 .00 .00 .00 .00 .00 .08
9 8 .00 .00 .00 .00 .00 .00 .00 .00 -.05
10 6 .00 .00 .00 .00 .00 .00 .00 .00 -.08
11 8 .00 .00 .00 .00 .00 .00 .00 .00 .05
-------------------
- Thermochemistry -
-------------------
Temperature 298.150 Kelvin. Pressure 1.00000 Atm.
Atom 1 has atomic number 24 and mass 51.94051
Atom 2 has atomic number 6 and mass 12.00000
Atom 3 has atomic number 8 and mass 15.99491
Atom 4 has atomic number 6 and mass 12.00000
Atom 5 has atomic number 8 and mass 15.99491
Atom 6 has atomic number 6 and mass 12.00000
Atom 7 has atomic number 8 and mass 15.99491
Atom 8 has atomic number 6 and mass 12.00000
Atom 9 has atomic number 8 and mass 15.99491
Atom 10 has atomic number 6 and mass 12.00000
Atom 11 has atomic number 8 and mass 15.99491
Molecular mass: 191.91508 amu.
Principal axes and moments of inertia in atomic units:
1 2 3
EIGENVALUES -- 2305.456832623.336272623.33627
X .00000 1.00000 .00000
Y .00000 .00000 1.00000
Z 1.00000 .00000 .00000
This molecule is a prolate symmetric top.
Rotational symmetry number 6.
Warning -- assumption of classical behavior for rotation
may cause significant error
Rotational temperatures (Kelvin) .03757 .03302 .03302
Rotational constants (GHZ): .78281 .68796 .68796
2 imaginary frequencies ignored.
Zero-point vibrational energy 120462.1 (Joules/Mol)
28.79112 (Kcal/Mol)
Warning -- explicit consideration of 15 degrees of freedom as
vibrations may cause significant error
Vibrational temperatures: 220.01 220.01 259.86 259.86 319.67
(Kelvin) 480.64 511.58 647.09 647.09 692.40
744.05 758.14 758.14 765.86 765.86
924.95 924.95 936.13 936.13 1058.10
3180.80 3191.35 3256.12 3256.12 3261.56
Zero-point correction= .045882 (Hartree/Particle)
Thermal correction to Energy= .054870
Thermal correction to Enthalpy= .055814
Thermal correction to Gibbs Free Energy= .012805
Sum of electronic and zero-point Energies= -649.297028
Sum of electronic and thermal Energies= -649.288040
Sum of electronic and thermal Enthalpies= -649.287095
Sum of electronic and thermal Free Energies= -649.330105
E (Thermal) CV S
KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
Total 34.432 32.960 90.521
Electronic .000 .000 .000
Translational .889 2.981 41.661
Rotational .889 2.981 27.580
Vibrational 32.654 26.998 21.280
Vibration 1 .619 1.899 2.636
Vibration 2 .619 1.899 2.636
Vibration 3 .630 1.866 2.322
Vibration 4 .630 1.866 2.322
Vibration 5 .648 1.807 1.941
Vibration 6 .716 1.607 1.240
Vibration 7 .731 1.564 1.141
Vibration 8 .809 1.361 .797
Vibration 9 .809 1.361 .797
Vibration 10 .838 1.292 .707
Vibration 11 .872 1.212 .617
Vibration 12 .882 1.190 .594
Vibration 13 .882 1.190 .594
Vibration 14 .887 1.179 .582
Vibration 15 .887 1.179 .582
Q Log10(Q) Ln(Q)
Total Bot .128843D-05 -5.889941 -13.562089
Total V=0 .163710D+16 15.214074 35.031701
Vib (Bot) .518816D-19 -19.284987 -44.405324
Vib (Bot) 1 .132488D+01 .122177 .281323
Vib (Bot) 2 .132488D+01 .122176 .281321
Vib (Bot) 3 .111182D+01 .046035 .106001
Vib (Bot) 4 .111182D+01 .046033 .105995
Vib (Bot) 5 .889449D+00 -.050879 -.117153
Vib (Bot) 6 .557909D+00 -.253437 -.583559
Vib (Bot) 7 .517011D+00 -.286500 -.659692
Vib (Bot) 8 .381372D+00 -.418651 -.963980
Vib (Bot) 9 .381372D+00 -.418651 -.963980
Vib (Bot) 10 .347158D+00 -.459473 -1.057976
Vib (Bot) 11 .312946D+00 -.504530 -1.161724
Vib (Bot) 12 .304373D+00 -.516594 -1.189502
Vib (Bot) 13 .304373D+00 -.516594 -1.189503
Vib (Bot) 14 .299807D+00 -.523159 -1.204618
Vib (Bot) 15 .299807D+00 -.523159 -1.204618
Vib (V=0) .659216D+02 1.819028 4.188467
Vib (V=0) 1 .191609D+01 .282416 .650287
Vib (V=0) 2 .191609D+01 .282415 .650285
Vib (V=0) 3 .171908D+01 .235295 .541788
Vib (V=0) 4 .171907D+01 .235294 .541785
Vib (V=0) 5 .152035D+01 .181944 .418942
Vib (V=0) 6 .124917D+01 .096623 .222483
Vib (V=0) 7 .121924D+01 .086088 .198224
Vib (V=0) 8 .112884D+01 .052634 .121194
Vib (V=0) 9 .112884D+01 .052634 .121194
Vib (V=0) 10 .110870D+01 .044815 .103190
Vib (V=0) 11 .108986D+01 .037371 .086050
Vib (V=0) 12 .108536D+01 .035573 .081909
Vib (V=0) 13 .108536D+01 .035573 .081909
Vib (V=0) 14 .108300D+01 .034627 .079731
Vib (V=0) 15 .108300D+01 .034627 .079731
Electronic .100000D+01 .000000 .000000
Translational .104501D+09 8.019119 18.464703
Rotational .237644D+06 5.375928 12.378531
Oh CrCO6 frequencies
IR Spectrum
22 22
22 22 7 66 555 44 33 2 1 1
66 11 3 54 321 85 53 2 8 5
73 81 5 13 277 10 64 2 1 3
X X X X X XX X X
X X X X
X X X
X X X
X X X
X X X
X X X
X X
X X
X X
X X
X X
X X
X X
X X
X X
X X
X
X
X
Oh CrCO6 frequencies
Raman Spectrum
22 22
22 22 7 66 555 44 33 2 1 1
66 11 3 54 321 85 53 2 8 5
73 81 5 13 277 10 64 2 1 3
XX X X XX X XX X X
XX X X
XX X
XX X
XX X
XX X
XX X
XX X
XX X
XX X
XX X
X X
X X
X X
X
X
X
X
X
X
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 24 .000000000 .000000000 .000000000
2 6 -.000000008 .162165654 .000000000
3 8 .000000006 -.123437186 .000000000
4 6 .140439580 -.081082820 .000000000
5 8 -.106899742 .061718588 .000000000
6 6 -.140439572 -.081082834 .000000000
7 8 .106899736 .061718598 .000000000
8 6 .000000000 .000000000 .171925929
9 8 .000000000 .000000000 -.129153107
10 6 .000000000 .000000000 -.171925929
11 8 .000000000 .000000000 .129153107
-------------------------------------------------------------------
Cartesian Forces: Max .171925929 RMS .081106256
------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
------------------------------------------------------------------------
1 Cr .000000( 1) .000000( 12) .000000( 23)
2 C .000000( 2) .162166( 13) .000000( 24)
3 O .000000( 3) -.123437( 14) .000000( 25)
4 C .140440( 4) -.081083( 15) .000000( 26)
5 O -.106900( 5) .061719( 16) .000000( 27)
6 C -.140440( 6) -.081083( 17) .000000( 28)
7 O .106900( 7) .061719( 18) .000000( 29)
8 C .000000( 8) .000000( 19) .171926( 30)
9 O .000000( 9) .000000( 20) -.129153( 31)
10 C .000000( 10) .000000( 21) -.171926( 32)
11 O .000000( 11) .000000( 22) .129153( 33)
------------------------------------------------------------------------
Internal Forces: Max .171925929 RMS .081106256
Force constants in Cartesian coordinates:
1 2 3 4 5
1 .234586D+00
2 .000000D+00 .234586D+00
3 .000000D+00 .000000D+00 .356279D+00
4 -.537815D-02 .000000D+00 .000000D+00 .743993D-01
5 .000000D+00 -.119375D+00 .000000D+00 .000000D+00 .141479D+01
6 .000000D+00 .000000D+00 -.685195D-01 .000000D+00 .000000D+00
7 .683880D-02 .000000D+00 .000000D+00 -.740505D-01 .000000D+00
8 .000000D+00 .271731D-02 .000000D+00 .000000D+00 -.128748D+01
9 .000000D+00 .000000D+00 .204061D-01 .000000D+00 .000000D+00
10 -.908756D-01 .493620D-01 .000000D+00 .825195D-03 .106394D-02
11 .493620D-01 -.338773D-01 .000000D+00 .641949D-03 -.159703D-03
12 .000000D+00 .000000D+00 -.685195D-01 .000000D+00 .000000D+00
13 .374769D-02 .178464D-02 .000000D+00 -.210908D-03 -.146726D-02
14 .178463D-02 .580842D-02 .000000D+00 -.224973D-03 .627959D-03
15 .000000D+00 .000000D+00 .204061D-01 .000000D+00 .000000D+00
16 -.908756D-01 -.493620D-01 .000000D+00 .825195D-03 -.106394D-02
17 -.493620D-01 -.338773D-01 .000000D+00 -.641949D-03 -.159703D-03
18 .000000D+00 .000000D+00 -.685195D-01 .000000D+00 .000000D+00
19 .374769D-02 -.178464D-02 .000000D+00 -.210908D-03 .146726D-02
20 -.178463D-02 .580842D-02 .000000D+00 .224973D-03 .627960D-03
21 .000000D+00 .000000D+00 .204061D-01 .000000D+00 .000000D+00
22 -.464044D-01 .000000D+00 .000000D+00 .250902D-02 .000000D+00
23 .000000D+00 -.464040D-01 .000000D+00 .000000D+00 -.455973D-02
24 .000000D+00 .000000D+00 -.953739D-01 .000000D+00 .240729D-02
25 .155084D-01 .000000D+00 .000000D+00 -.608630D-03 .000000D+00
26 .000000D+00 .155083D-01 .000000D+00 .000000D+00 .122113D-03
27 .000000D+00 .000000D+00 -.105961D-01 .000000D+00 -.287558D-02
28 -.464044D-01 .000000D+00 .000000D+00 .250901D-02 .000000D+00
29 .000000D+00 -.464040D-01 .000000D+00 .000000D+00 -.455974D-02
30 .000000D+00 .000000D+00 -.953742D-01 .000000D+00 -.240721D-02
31 .155084D-01 .000000D+00 .000000D+00 -.608614D-03 .000000D+00
32 .000000D+00 .155083D-01 .000000D+00 .000000D+00 .122123D-03
33 .000000D+00 .000000D+00 -.105962D-01 .000000D+00 .287558D-02
6 7 8 9 10
6 .138450D+00
7 .000000D+00 .679020D-01
8 .000000D+00 .000000D+00 .128450D+01
9 -.877685D-01 .000000D+00 .000000D+00 .717099D-01
10 .000000D+00 -.314516D-03 -.140744D-02 .000000D+00 .107970D+01
11 .000000D+00 -.165154D-03 .731568D-03 .000000D+00 -.580408D+00
12 .224666D-01 .000000D+00 .000000D+00 -.471395D-02 .000000D+00
13 .000000D+00 .100183D-03 .154093D-02 .000000D+00 -.984123D+00
14 .000000D+00 .655555D-04 -.827321D-03 .000000D+00 .525431D+00
15 -.471395D-02 .000000D+00 .000000D+00 .105363D-02 .000000D+00
16 .000000D+00 -.314517D-03 .140744D-02 .000000D+00 -.652152D-03
17 .000000D+00 .165154D-03 .731568D-03 .000000D+00 -.210997D-03
18 .224666D-01 .000000D+00 .000000D+00 -.471395D-02 .000000D+00
19 .000000D+00 .100183D-03 -.154093D-02 .000000D+00 .115100D-02
20 .000000D+00 -.655554D-04 -.827321D-03 .000000D+00 .680963D-03
21 -.471395D-02 .000000D+00 .000000D+00 .105363D-02 .000000D+00
22 .000000D+00 -.270801D-03 .000000D+00 .000000D+00 -.279267D-02
23 .194810D-01 .000000D+00 -.810198D-04 -.373424D-02 .306121D-02
24 -.103311D-01 .000000D+00 -.415470D-02 .160257D-02 .208475D-02
25 .000000D+00 .139976D-03 .000000D+00 .000000D+00 -.605877D-04
26 -.299078D-02 .000000D+00 .308028D-03 .733491D-03 -.316429D-03
27 .149702D-02 .000000D+00 .290332D-02 -.115933D-03 -.249032D-02
28 .000000D+00 -.270801D-03 .000000D+00 .000000D+00 -.279268D-02
29 -.194809D-01 .000000D+00 -.810199D-04 .373422D-02 .306121D-02
30 -.103309D-01 .000000D+00 .415468D-02 .160255D-02 -.208468D-02
31 .000000D+00 .139974D-03 .000000D+00 .000000D+00 -.605766D-04
32 .299063D-02 .000000D+00 .308027D-03 -.733458D-03 -.316426D-03
33 .149749D-02 .000000D+00 -.290333D-02 -.116055D-03 .249031D-02
11 12 13 14 15
11 .409498D+00
12 .000000D+00 .138450D+00
13 .525431D+00 .000000D+00 .980351D+00
14 -.377408D+00 .000000D+00 -.526802D+00 .372051D+00
15 .000000D+00 -.877685D-01 .000000D+00 .000000D+00 .717099D-01
16 .210997D-03 .000000D+00 .115100D-02 -.680963D-03 .000000D+00
17 .131764D-02 .000000D+00 .561326D-03 -.733950D-03 .000000D+00
18 .000000D+00 .224666D-01 .000000D+00 .000000D+00 -.471395D-02
19 -.561326D-03 .000000D+00 -.129107D-02 .737686D-03 .000000D+00
20 -.733950D-03 .000000D+00 -.737686D-03 .563935D-03 .000000D+00
21 .000000D+00 -.471395D-02 .000000D+00 .000000D+00 .105363D-02
22 .306100D-02 .168707D-01 -.128344D-03 -.822165D-04 -.323388D-02
23 .741742D-03 -.974046D-02 -.824718D-04 -.223305D-03 .186712D-02
24 -.120361D-02 -.103311D-01 -.359810D-02 .207734D-02 .160255D-02
25 -.316398D-03 -.259008D-02 .265994D-03 -.727786D-04 .635235D-03
26 -.425940D-03 .149539D-02 -.727501D-04 .181977D-03 -.366745D-03
27 .143778D-02 .149702D-02 .251436D-02 -.145166D-02 -.115929D-03
28 .306100D-02 -.168706D-01 -.128344D-03 -.822163D-04 .323385D-02
29 .741730D-03 .974040D-02 -.824716D-04 -.223305D-03 -.186711D-02
30 .120357D-02 -.103309D-01 .359808D-02 -.207733D-02 .160253D-02
31 -.316395D-03 .258996D-02 .265993D-03 -.727789D-04 -.635206D-03
32 -.425925D-03 -.149531D-02 -.727505D-04 .181976D-03 .366728D-03
33 -.143778D-02 .149749D-02 -.251436D-02 .145166D-02 -.116051D-03
16 17 18 19 20
16 .107970D+01
17 .580408D+00 .409498D+00
18 .000000D+00 .000000D+00 .138450D+00
19 -.984123D+00 -.525431D+00 .000000D+00 .980350D+00
20 -.525431D+00 -.377408D+00 .000000D+00 .526802D+00 .372052D+00
21 .000000D+00 .000000D+00 -.877685D-01 .000000D+00 .000000D+00
22 -.279267D-02 -.306100D-02 -.168707D-01 -.128344D-03 .822166D-04
23 -.306121D-02 .741741D-03 -.974046D-02 .824718D-04 -.223305D-03
24 -.208475D-02 -.120361D-02 -.103311D-01 .359810D-02 .207735D-02
25 -.605877D-04 .316398D-03 .259008D-02 .265994D-03 .727786D-04
26 .316429D-03 -.425940D-03 .149539D-02 .727501D-04 .181977D-03
27 .249032D-02 .143778D-02 .149702D-02 -.251436D-02 -.145166D-02
28 -.279268D-02 -.306100D-02 .168706D-01 -.128344D-03 .822164D-04
29 -.306121D-02 .741729D-03 .974040D-02 .824716D-04 -.223305D-03
30 .208468D-02 .120357D-02 -.103309D-01 -.359808D-02 -.207733D-02
31 -.605766D-04 .316395D-03 -.258995D-02 .265993D-03 .727789D-04
32 .316426D-03 -.425925D-03 -.149531D-02 .727505D-04 .181976D-03
33 -.249031D-02 -.143778D-02 .149749D-02 .251436D-02 .145166D-02
21 22 23 24 25
21 .717099D-01
22 .323388D-02 .121149D+00
23 .186712D-02 .000000D+00 .121149D+00
24 .160255D-02 .000000D+00 .000000D+00 .135594D+01
25 -.635234D-03 -.849959D-01 .000000D+00 .000000D+00 .724096D-01
26 -.366745D-03 .000000D+00 -.849961D-01 .000000D+00 .000000D+00
27 -.115929D-03 .000000D+00 .000000D+00 -.122905D+01 .000000D+00
28 -.323385D-02 .175655D-01 .000000D+00 .000000D+00 -.371066D-02
29 -.186711D-02 .000000D+00 .175651D-01 .000000D+00 .000000D+00
30 .160253D-02 .000000D+00 .000000D+00 -.868714D-02 .000000D+00
31 .635206D-03 -.371066D-02 .000000D+00 .000000D+00 .846593D-03
32 .366728D-03 .000000D+00 -.371042D-02 .000000D+00 .000000D+00
33 -.116051D-03 .000000D+00 .000000D+00 .336228D-02 .000000D+00
26 27 28 29 30
26 .724096D-01
27 .000000D+00 .123474D+01
28 .000000D+00 .000000D+00 .121149D+00
29 -.371042D-02 .000000D+00 .000000D+00 .121149D+00
30 .000000D+00 .336228D-02 .000000D+00 .000000D+00 .135594D+01
31 .000000D+00 .000000D+00 -.849959D-01 .000000D+00 .000000D+00
32 .846522D-03 .000000D+00 .000000D+00 -.849961D-01 .000000D+00
33 .000000D+00 -.259717D-02 .000000D+00 .000000D+00 -.122905D+01
31 32 33
31 .724096D-01
32 .000000D+00 .724096D-01
33 .000000D+00 .000000D+00 .123474D+01
Force constants in internal coordinates:
1 2 3 4 5
1 .234586D+00
2 -.537815D-02 .743993D-01
3 .683880D-02 -.740505D-01 .679020D-01
4 -.908756D-01 .825195D-03 -.314516D-03 .107970D+01
5 .374769D-02 -.210908D-03 .100183D-03 -.984123D+00 .980351D+00
6 -.908756D-01 .825195D-03 -.314517D-03 -.652152D-03 .115100D-02
7 .374769D-02 -.210908D-03 .100183D-03 .115100D-02 -.129107D-02
8 -.464044D-01 .250902D-02 -.270801D-03 -.279267D-02 -.128344D-03
9 .155084D-01 -.608630D-03 .139976D-03 -.605877D-04 .265994D-03
10 -.464044D-01 .250901D-02 -.270801D-03 -.279268D-02 -.128344D-03
11 .155084D-01 -.608614D-03 .139974D-03 -.605766D-04 .265993D-03
12 .000000D+00 .000000D+00 .000000D+00 .493620D-01 .178464D-02
13 .000000D+00 .000000D+00 .000000D+00 .106394D-02 -.146726D-02
14 .000000D+00 .000000D+00 .000000D+00 -.140744D-02 .154093D-02
15 .493620D-01 .641949D-03 -.165154D-03 -.580408D+00 .525431D+00
16 .178463D-02 -.224973D-03 .655555D-04 .525431D+00 -.526802D+00
17 -.493620D-01 -.641949D-03 .165154D-03 -.210997D-03 .561326D-03
18 -.178463D-02 .224973D-03 -.655554D-04 .680963D-03 -.737686D-03
19 .000000D+00 .000000D+00 .000000D+00 .306121D-02 -.824718D-04
20 .000000D+00 .000000D+00 .000000D+00 -.316429D-03 -.727501D-04
21 .000000D+00 .000000D+00 .000000D+00 .306121D-02 -.824716D-04
22 .000000D+00 .000000D+00 .000000D+00 -.316426D-03 -.727505D-04
23 .000000D+00 .000000D+00 .000000D+00 .000000D+00 .000000D+00
24 .000000D+00 .000000D+00 .000000D+00 .000000D+00 .000000D+00
25 .000000D+00 .000000D+00 .000000D+00 .000000D+00 .000000D+00
26 .000000D+00 .000000D+00 .000000D+00 .000000D+00 .000000D+00
27 .000000D+00 .000000D+00 .000000D+00 .000000D+00 .000000D+00
28 .000000D+00 .000000D+00 .000000D+00 .000000D+00 .000000D+00
29 .000000D+00 .000000D+00 .000000D+00 .000000D+00 .000000D+00
30 .000000D+00 .000000D+00 .000000D+00 .208475D-02 -.359810D-02
31 .000000D+00 .000000D+00 .000000D+00 -.249032D-02 .251436D-02
32 .000000D+00 .000000D+00 .000000D+00 -.208468D-02 .359808D-02
33 .000000D+00 .000000D+00 .000000D+00 .249031D-02 -.251436D-02
6 7 8 9 10
6 .107970D+01
7 -.984123D+00 .980350D+00
8 -.279267D-02 -.128344D-03 .121149D+00
9 -.605877D-04 .265994D-03 -.849959D-01 .724096D-01
10 -.279268D-02 -.128344D-03 .175655D-01 -.371066D-02 .121149D+00
11 -.605766D-04 .265993D-03 -.371066D-02 .846593D-03 -.849959D-01
12 -.493620D-01 -.178464D-02 .000000D+00 .000000D+00 .000000D+00
13 -.106394D-02 .146726D-02 .000000D+00 .000000D+00 .000000D+00
14 .140744D-02 -.154093D-02 .000000D+00 .000000D+00 .000000D+00
15 .210997D-03 -.561326D-03 .306100D-02 -.316398D-03 .306100D-02
16 -.680963D-03 .737686D-03 -.822165D-04 -.727786D-04 -.822163D-04
17 .580408D+00 -.525431D+00 -.306100D-02 .316398D-03 -.306100D-02
18 -.525431D+00 .526802D+00 .822166D-04 .727786D-04 .822164D-04
19 -.306121D-02 .824718D-04 .000000D+00 .000000D+00 .000000D+00
20 .316429D-03 .727501D-04 .000000D+00 .000000D+00 .000000D+00
21 -.306121D-02 .824716D-04 .000000D+00 .000000D+00 .000000D+00
22 .316426D-03 .727505D-04 .000000D+00 .000000D+00 .000000D+00
23 .000000D+00 .000000D+00 .000000D+00 .000000D+00 .000000D+00
24 .000000D+00 .000000D+00 .000000D+00 .000000D+00 .000000D+00
25 .000000D+00 .000000D+00 .000000D+00 .000000D+00 .000000D+00
26 .000000D+00 .000000D+00 .168707D-01 -.259008D-02 -.168706D-01
27 .000000D+00 .000000D+00 -.323388D-02 .635235D-03 .323385D-02
28 .000000D+00 .000000D+00 -.168707D-01 .259008D-02 .168706D-01
29 .000000D+00 .000000D+00 .323388D-02 -.635234D-03 -.323385D-02
30 -.208475D-02 .359810D-02 .000000D+00 .000000D+00 .000000D+00
31 .249032D-02 -.251436D-02 .000000D+00 .000000D+00 .000000D+00
32 .208468D-02 -.359808D-02 .000000D+00 .000000D+00 .000000D+00
33 -.249031D-02 .251436D-02 .000000D+00 .000000D+00 .000000D+00
11 12 13 14 15
11 .724096D-01
12 .000000D+00 .234586D+00
13 .000000D+00 -.119375D+00 .141479D+01
14 .000000D+00 .271731D-02 -.128748D+01 .128450D+01
15 -.316395D-03 -.338773D-01 -.159703D-03 .731568D-03 .409498D+00
16 -.727789D-04 .580842D-02 .627959D-03 -.827321D-03 -.377408D+00
17 .316395D-03 -.338773D-01 -.159703D-03 .731568D-03 .131764D-02
18 .727789D-04 .580842D-02 .627960D-03 -.827321D-03 -.733950D-03
19 .000000D+00 -.464040D-01 -.455973D-02 -.810198D-04 .741742D-03
20 .000000D+00 .155083D-01 .122113D-03 .308028D-03 -.425940D-03
21 .000000D+00 -.464040D-01 -.455974D-02 -.810199D-04 .741730D-03
22 .000000D+00 .155083D-01 .122123D-03 .308027D-03 -.425925D-03
23 .000000D+00 .000000D+00 .000000D+00 .000000D+00 .000000D+00
24 .000000D+00 .000000D+00 .000000D+00 .000000D+00 .000000D+00
25 .000000D+00 .000000D+00 .000000D+00 .000000D+00 .000000D+00
26 .258996D-02 .000000D+00 .000000D+00 .000000D+00 .000000D+00
27 -.635206D-03 .000000D+00 .000000D+00 .000000D+00 .000000D+00
28 -.258995D-02 .000000D+00 .000000D+00 .000000D+00 .000000D+00
29 .635206D-03 .000000D+00 .000000D+00 .000000D+00 .000000D+00
30 .000000D+00 .000000D+00 .240729D-02 -.415470D-02 -.120361D-02
31 .000000D+00 .000000D+00 -.287558D-02 .290332D-02 .143778D-02
32 .000000D+00 .000000D+00 -.240721D-02 .415468D-02 .120357D-02
33 .000000D+00 .000000D+00 .287558D-02 -.290333D-02 -.143778D-02
16 17 18 19 20
16 .372051D+00
17 -.733950D-03 .409498D+00
18 .563935D-03 -.377408D+00 .372052D+00
19 -.223305D-03 .741741D-03 -.223305D-03 .121149D+00
20 .181977D-03 -.425940D-03 .181977D-03 -.849961D-01 .724096D-01
21 -.223305D-03 .741729D-03 -.223305D-03 .175651D-01 -.371042D-02
22 .181976D-03 -.425925D-03 .181976D-03 -.371042D-02 .846522D-03
23 .000000D+00 .000000D+00 .000000D+00 .000000D+00 .000000D+00
24 .000000D+00 .000000D+00 .000000D+00 .194810D-01 -.299078D-02
25 .000000D+00 .000000D+00 .000000D+00 -.373424D-02 .733491D-03
26 .000000D+00 .000000D+00 .000000D+00 -.974046D-02 .149539D-02
27 .000000D+00 .000000D+00 .000000D+00 .186712D-02 -.366745D-03
28 .000000D+00 .000000D+00 .000000D+00 -.974046D-02 .149539D-02
29 .000000D+00 .000000D+00 .000000D+00 .186712D-02 -.366745D-03
30 .207734D-02 -.120361D-02 .207735D-02 .000000D+00 .000000D+00
31 -.145166D-02 .143778D-02 -.145166D-02 .000000D+00 .000000D+00
32 -.207733D-02 .120357D-02 -.207733D-02 .000000D+00 .000000D+00
33 .145166D-02 -.143778D-02 .145166D-02 .000000D+00 .000000D+00
21 22 23 24 25
21 .121149D+00
22 -.849961D-01 .724096D-01
23 .000000D+00 .000000D+00 .356279D+00
24 -.194809D-01 .299063D-02 -.685195D-01 .138450D+00
25 .373422D-02 -.733458D-03 .204061D-01 -.877685D-01 .717099D-01
26 .974040D-02 -.149531D-02 -.685195D-01 .224666D-01 -.471395D-02
27 -.186711D-02 .366728D-03 .204061D-01 -.471395D-02 .105363D-02
28 .974040D-02 -.149531D-02 -.685195D-01 .224666D-01 -.471395D-02
29 -.186711D-02 .366728D-03 .204061D-01 -.471395D-02 .105363D-02
30 .000000D+00 .000000D+00 -.953739D-01 -.103311D-01 .160257D-02
31 .000000D+00 .000000D+00 -.105961D-01 .149702D-02 -.115933D-03
32 .000000D+00 .000000D+00 -.953742D-01 -.103309D-01 .160255D-02
33 .000000D+00 .000000D+00 -.105962D-01 .149749D-02 -.116055D-03
26 27 28 29 30
26 .138450D+00
27 -.877685D-01 .717099D-01
28 .224666D-01 -.471395D-02 .138450D+00
29 -.471395D-02 .105363D-02 -.877685D-01 .717099D-01
30 -.103311D-01 .160255D-02 -.103311D-01 .160255D-02 .135594D+01
31 .149702D-02 -.115929D-03 .149702D-02 -.115929D-03 -.122905D+01
32 -.103309D-01 .160253D-02 -.103309D-01 .160253D-02 -.868714D-02
33 .149749D-02 -.116051D-03 .149749D-02 -.116051D-03 .336228D-02
31 32 33
31 .123474D+01
32 .336228D-02 .135594D+01
33 -.259717D-02 -.122905D+01 .123474D+01
Leave Link 716 at Thu Jun 26 17:24:37 2003, MaxMem= 40000000 cpu: .1
(Enter /gaussiandv/gdv/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Search for a local minimum.
Step number 1 out of a maximum of 2
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Second derivative matrix not updated -- analytic derivatives used.
Eigenvalues --- -.00384 -.00384 .01307 .01307 .02118
Eigenvalues --- .02118 .03120 .05956 .06750 .13382
Eigenvalues --- .13885 .13885 .14540 .14540 .17372
Eigenvalues --- .17372 .19268 .20328 .20328 .30486
Eigenvalues --- .30486 .44176 2.51510 2.53300 2.63625
Eigenvalues --- 2.63625 2.64669
Eigenvalue 1 out of range, new value = .003837 Eigenvector:
1
X1 -.18466
Y1 .00000
Z1 .00000
X2 .48174
Y2 .00000
Z2 .00000
X3 .51517
Y3 .00000
Z3 .00000
X4 -.01109
Y4 .28454
Z4 .00000
X5 -.00231
Y5 .29876
Z5 .00000
X6 -.01109
Y6 -.28454
Z6 .00000
X7 -.00231
Y7 -.29876
Z7 .00000
X8 -.18614
Y8 .00000
Z8 .00000
X9 -.17093
Y9 .00000
Z9 .00000
X10 -.18614
Y10 .00000
Z10 .00000
X11 -.17093
Y11 .00000
Z11 .00000
Eigenvalue 2 out of range, new value = .003837 Eigenvector:
1
X1 .00000
Y1 -.18466
Z1 .00000
X2 .00000
Y2 -.17537
Z2 .00000
X3 .00000
Y3 -.17480
Z3 .00000
X4 .28454
Y4 .31747
Z4 .00000
X5 .29876
Y5 .34267
Z5 .00000
X6 -.28454
Y6 .31746
Z6 .00000
X7 -.29876
Y7 .34267
Z7 .00000
X8 .00000
Y8 -.18614
Z8 .00000
X9 .00000
Y9 -.17093
Z9 .00000
X10 .00000
Y10 -.18614
Z10 .00000
X11 .00000
Y11 -.17093
Z11 .00000
Quadratic step=8.781D-01 exceeds max=3.000D-01 adjusted using Lamda=-1.494D-01.
Angle between NR and scaled steps= 22.39 degrees.
Angle between quadratic step and forces= 49.58 degrees.
Linear search not attempted -- first point.
TrRot= .000000 .000000 .000000 .000000 .000000 .000000
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
X1 .00000 .00000 .00000 .00000 .00000 .00000
Y1 .00000 .00000 .00000 .00000 .00000 .00000
Z1 .00000 .00000 .00000 .00000 .00000 .00000
X2 .00000 .00000 .00000 .00000 .00000 .00000
Y2 3.89813 .16217 .00000 .12696 .12696 4.02509
Z2 .00000 .00000 .00000 .00000 .00000 .00000
X3 .00000 .00000 .00000 .00000 .00000 .00000
Y3 6.05355 -.12344 .00000 .02880 .02880 6.08235
Z3 .00000 .00000 .00000 .00000 .00000 .00000
X4 3.37588 .14044 .00000 .10995 .10995 3.48583
Y4 -1.94906 -.08108 .00000 -.06348 -.06348 -2.01254
Z4 .00000 .00000 .00000 .00000 .00000 .00000
X5 5.24253 -.10690 .00000 .02494 .02494 5.26747
Y5 -3.02677 .06172 .00000 -.01440 -.01440 -3.04117
Z5 .00000 .00000 .00000 .00000 .00000 .00000
X6 -3.37588 -.14044 .00000 -.10995 -.10995 -3.48583
Y6 -1.94906 -.08108 .00000 -.06348 -.06348 -2.01254
Z6 .00000 .00000 .00000 .00000 .00000 .00000
X7 -5.24253 .10690 .00000 -.02494 -.02494 -5.26747
Y7 -3.02677 .06172 .00000 -.01440 -.01440 -3.04117
Z7 .00000 .00000 .00000 .00000 .00000 .00000
X8 .00000 .00000 .00000 .00000 .00000 .00000
Y8 .00000 .00000 .00000 .00000 .00000 .00000
Z8 3.77397 .17193 .00000 .13693 .13693 3.91091
X9 .00000 .00000 .00000 .00000 .00000 .00000
Y9 .00000 .00000 .00000 .00000 .00000 .00000
Z9 5.94017 -.12915 .00000 .02917 .02917 5.96934
X10 .00000 .00000 .00000 .00000 .00000 .00000
Y10 .00000 .00000 .00000 .00000 .00000 .00000
Z10 -3.77397 -.17193 .00000 -.13693 -.13693 -3.91091
X11 .00000 .00000 .00000 .00000 .00000 .00000
Y11 .00000 .00000 .00000 .00000 .00000 .00000
Z11 -5.94017 .12915 .00000 -.02917 -.02917 -5.96934
Item Value Threshold Converged?
Maximum Force .171926 .000450 NO
RMS Force .081106 .000300 NO
Maximum Displacement .136935 .001800 NO
RMS Displacement .052238 .001200 NO
Predicted change in Energy=-5.205148D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Thu Jun 26 17:24:41 2003, MaxMem= 40000000 cpu: .0
(Enter /gaussiandv/gdv/l9999.exe)
Unable to Open any file for archive entry.
1\1\GINC-AQUARIUS-E\Freq\RHF\Gen\C5Cr1O5(2+)\MARTIN\26-Jun-2003\0\\#P
RHF/SDD EXTRABASIS POP=FULL SCF(TIGHT) FREQ(HPMODES)\\Oh CrCO6 frequen
cies\\2,1\Cr,0.,0.,0.\C,-0.0000001015,2.0628,0.\O,-0.0000001576,3.2034
,0.\C,1.7864372537,-1.0313999121,0.\O,2.7742258573,-1.6016998635,0.\C,
-1.7864371522,-1.0314000879,0.\O,-2.7742256997,-1.6017001365,0.\C,0.,0
.,1.9971\O,0.,0.,3.1434\C,0.,0.,-1.9971\O,0.,0.,-3.1434\\Version=IBM64
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The archive entry for this job was punched.
TO SEE A WORLD IN A GRAIN OF SAND
AND A HEAVEN IN A WILD FLOWER
HOLD INFINITY IN THE PALM OF YOUR HAND
AND ETERNITY IN AN HOUR
-- WILLIAM BLAKE
Job cpu time: 0 days 0 hours 32 minutes 42.7 seconds.
File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 16 Scr= 49
Normal termination of Gaussian DV at Thu Jun 26 17:24:42 2003.