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There follows, after this introduction, an output from the Gaussian
suite of programs with comments that explain what the various parts
of the output mean. So you know what is comments and what is output,
comments will have a line of $ signs at the beginning and end, just
as this introduction does.
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Entering Gaussian System, Link 0=/software/davinci/gaussian/g98a7/g98/g98
Initial command:
/software/davinci/gaussian/g98a7/g98/l1.exe /tmp/tmp_g98.68780/Gau-83784.inp -scrdir=/tmp/tmp_g98.68780/
Entering Link 1 = /software/davinci/gaussian/g98a7/g98/l1.exe PID= 69194.

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The above few lines merely state Gaussian has started to run and that
Links 0 and 1 have been called. What are Links? The Gaussian suite
of programs is divided up into sub-programs, each with its own tasks.
It is these subprograms that are called links. Links have names like
301, 302, 303 and 502. If the first number is the same (i.e. the
first 3 of 301, 302 and 303) then the links have similar or related
functions. Gaussian calls links in a specific order to enable it to
carry of certain calculations. Also, links have options (called iop)
which invoke certain functions of the link or turn them off). Thus
iop(5/10=1000) means in links beginning with the number 5 set
option 10 equal to 1000.
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Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc.
All Rights Reserved.

This is part of the Gaussian(R) 98 program. It is based on
the Gaussian 94(TM) 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.
---------------------------------------------------------------

$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
As you may have realized the above lines deal with various
versions of Gaussian and the legal protection of the program
from copyright violations. It also states that not everyone can
use Gaussian (i.e. if they work for a competitor). In addition do
not publish comparisons of Gaussian to other programs.
This is a summary of the above and not an interpretation
Most of this will not effect users.
$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$

Cite this work as:
Gaussian 98, Revision A.7,
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, A. G. Baboul,
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.

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If you publish a paper using Gaussian, it must be cited as above.
$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$


**********************************************
Gaussian 98: IBM-RS6000-G98RevA.7 11-Apr-1999
30-Aug-2002
**********************************************

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This gives the version of Gaussian running and the date of its
relase (11-Apr-1999) and the date this job was run (30-Aug-2002)
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%save
%mem=1000000

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Commands beginning with % deal with files and memory handling
The %save means save any file following this command. In this
case there are not any. The %mem gives the amount of memory
allocated to the job in words (i.e. one million)
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Default route: SCF=Direct MP2=Stingy MAXDISK=25000000
---------------
#p hf/3-21g opt
---------------
---------------

$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
The # says the information on the type of calculation
is on this line. The hf/3-21g means use the Hartree-Fock
Hamiltonian and the 3-21g set of orbitals on each atom.
The p means do extended printing. This is useful to see
how the wavefunction determination behaves.
The opt means determine the minimum energy geometry. This
should give the bond lengths and angles of the molecule under
study.
The line beginning Default gives the way the program will
do things as default (i.e. The wavefunction (SCF) determination
will use minimal amount of disk (Direct). We are not doing an
MP2 calculation, but if we are it would use the stingy option
which use upto MAXDISK of disk space.
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1/18=20,38=1/1,3;
2/9=110,17=6,18=5/2;
3/5=5,11=9,25=1,30=1/1,2,3;
4//1;
5/5=2,38=4/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7//1,2,3,16;
1/18=20/3(1);
99//99;
2/9=110/2;
3/5=5,11=9,25=1,30=1/1,2,3;
4/5=5,16=2/1;
5/5=2,38=4/2;
7//1,2,3,16;
1/18=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;


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The above is how the #p hf/3-21g opt is presented in terms
of links. In other words what links have to be executed to
calculate the wavefunction and then determine the geometry of the
molecule from this wavefunction.
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Leave Link 1 at Fri Aug 30 09:47:44 2002, MaxMem= 1000000 cpu: .1
(Enter /software/davinci/gaussian/g98a7/g98/l101.exe)

$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
This just says we have finished in link 1 and moved on to link 101.
cpu: .1 means the cpu time for that link is .1 second
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-----
title
-----

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This is just a copy of the title you put on your job input.
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Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
O
O 1 1.24
O 1 1.24 2 116.

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Here is the z-matrix together with the charge and
spin multiplicity (all of which you should have inputed)
In this case we have ozone (O3) as a singlet uncharged molecule
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Leave Link 101 at Fri Aug 30 09:47:44 2002, MaxMem= 1000000 cpu: .1
(Enter /software/davinci/gaussian/g98a7/g98/l103.exe)

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We have a gain just a couple of lines about leaving one
link and entering another.
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GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
------------------------ -------------------------
! Name Definition Value Derivative Info. !
-----------------------------------------------------------------------------
! R1 R(1,2) 1.24 estimate D2E/DX2 !
! R2 R(1,3) 1.24 estimate D2E/DX2 !
! A1 A(2,1,3) 116. estimate D2E/DX2 !
-----------------------------------------------------------------------------
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

$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
Above are two lines of GradGrad....................
The lines between these give the geomtry optimization information.
The bond lengths (e.g. R(1,3)) and angles (i.e. A(1,2,3)) and their
inital values (i.e. 1.24 and 116.). These values will be varied to
determine the geometry that has the lowest energy.
The statement Berny optimzer defines the optimzation algorithm to
be used in the calculation. While the other lines define parameters
to be used by the optimizer.
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Leave Link 103 at Fri Aug 30 09:47:45 2002, MaxMem= 1000000 cpu: .1
(Enter /software/davinci/gaussian/g98a7/g98/l202.exe)

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More link change information
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Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 .000000 .000000 .000000
2 8 0 .000000 .000000 1.240000
3 8 0 1.114505 .000000 -.543580
---------------------------------------------------------------------

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The above is the Cartesian coordinates of our molecule-these
have been calculated from the z-matrix.
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Distance matrix (angstroms):
1 2 3
1 O .000000
2 O 1.240000 .000000
3 O 1.240000 2.103159 .000000

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Above is the distance matrix (i.e. the distance between each atom)
$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
Stoichiometry O3
Framework group C2V[C2(O),SGV(O2)]
Deg. of freedom 2
Full point group C2V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C2 NOp 2

$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
The above gives the chemical formula and the point group
information. If you do not know group theory then do not
worry about this information.
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Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 .000000 .000000 .438067
2 8 0 .000000 1.051580 -.219033
3 8 0 .000000 -1.051580 -.219033
---------------------------------------------------------------------
Rotational constants (GHZ): 109.7649794 14.2863404 12.6410575
Isotopes: O-16,O-16,O-16
Leave Link 202 at Fri Aug 30 09:47:45 2002, MaxMem= 1000000 cpu: .1
(Enter /software/davinci/gaussian/g98a7/g98/l301.exe)

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Gaussian reorientates the molecule to a specific orientation.
The Cartesian coordinates are given for this new orientation.
You might ask why this happens? It is so Gaussian can take
advantage of the symmetry of the molecule. Symmetry simplifies
the calculation leading to it taking less time to complete.
Also given here are the rotational constants and the isotopes used.
In addition there are the link changes.
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Standard basis: 3-21G (6D, 7F)

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You requested the 3-21g basis set and it restates it here.
Also it states it will use six d-functions and 7 f-functions.
If you thought there were 5 d-functions, the 6 refered to
are X**2 , Y**2 , Z**2 , XY , XZ and YZ. In the atom the
d-functions are X**2-Y**2, 2*Z**2-X**2-Y**2, XY, XZ and YZ.
The remaining X**2 + Y**2 + Z**2 is an s-function.
Thus the 5 d-functions are made up of six cartesian functions.
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There are 12 symmetry adapted basis functions of A1 symmetry.
There are 2 symmetry adapted basis functions of A2 symmetry.
There are 4 symmetry adapted basis functions of B1 symmetry.
There are 9 symmetry adapted basis functions of B2 symmetry.

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The above gives the irreducible representations of the symmetry
adapted basis set. If you do not understand group theory then ignore
this.
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Crude estimate of integral set expansion from redundant integrals=1.014.
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.

$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
The four lines above give information on the integrals needed to
determine the wavefunction.
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27 basis functions 45 primitive gaussians
12 alpha electrons 12 beta electrons
nuclear repulsion energy 70.7278291502 Hartrees.
Leave Link 301 at Fri Aug 30 09:47:45 2002, MaxMem= 1000000 cpu: .1
(Enter /software/davinci/gaussian/g98a7/g98/l302.exe)

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Above we have the total numer of orbitals (27 i.e. 9 on each
oxygen atom of ozone). The number of alpha and beta electrons
and the nuclear repulsion energy. This nuclear repulsion energy
is the Coulomb interaction between the nuclei.
Also, we have the information about link changes.
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One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 27 RedAO= T NBF= 12 2 4 9
NBsUse= 27 1.00D-04 NBFU= 12 2 4 9
Leave Link 302 at Fri Aug 30 09:47:46 2002, MaxMem= 1000000 cpu: .3
(Enter /software/davinci/gaussian/g98a7/g98/l303.exe)

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The above lines say the One-electron integrals are calculated
using PRISM. The one-electron integrals are the kinetic
energy and nuclear attraction integrals of the atomic orbitals
(.e. the 3-21g basis set)
Again we have link change information.
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DipDrv: MaxL=1.
Leave Link 303 at Fri Aug 30 09:47:46 2002, MaxMem= 1000000 cpu: .1
(Enter /software/davinci/gaussian/g98a7/g98/l401.exe)

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The DipDrv: MaxL=1 I think means dipole derivatives the maximum
in orbital angular momentum is 1 (i.e. P-orbitals)
Link change too.
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Projected INDO Guess.
Initial guess orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (B2)
(A1) (A2)
Virtual (B1) (A1) (B2) (A1) (A1) (A1) (A1) (A1) (A2) (B1)
(B1) (B2) (B2) (B2) (B2)
Leave Link 401 at Fri Aug 30 09:47:47 2002, MaxMem= 1000000 cpu: .1
(Enter /software/davinci/gaussian/g98a7/g98/l502.exe)

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The above section tells us the guess at the wavefunction of ozone
is a projected INDO one. It then gives the symmtery of the orbitals
it has guessed. We need to guess the orbitals to start the interative
process of determining the wavefunction. Just in case you do not
understand the last statement, what it means is the equations to
determine the orbitals of ozone have the orbitals in them. Thus
you need to know the orbitals to begin with to find them. As you can
see this does not make sense. Thus one has to guess the orbitals
and then use these to generate a new set of better orbitals
and then this second set of orbitals is used to generate yet
another set. This goes on until the orbitals generated do not
change from the orbitals used to generate them (the orbitals
are said to be self-consistent). The process of reaching
self-consistency is called the SCF (standing for self-consistent-
field) and is the next section below.
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IExCor= 0 DFT=F Ex=HF Corr=None ScaHFX= 1.0000
ScaDFX= .0000 .0000 .0000 .0000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0
Using DIIS extrapolation.
Closed shell SCF:
Requested convergence on RMS density matrix=1.00D-08 within 64 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Integral symmetry usage will be decided dynamically.
Keep R1 integrals in memory in canonical form, NReq= 478586.
IEnd= 6941 IEndB= 6941 NGot= 1000000 MDV= 926395
LenX= 926395
Symmetry not used in FoFDir.
MinBra= 0 MaxBra= 1 Meth= 1.
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.

Cycle 1 Pass 1 IDiag 1:
E= -.293355269344583D+03
DIIS: error= 2.73D-01 at cycle 1.
T= 2820. Gap= .435 NK=0 IS= 1 IE= 27
NO(<0.9)= 0 NV(>0.1)= 0 12.00e < EF .00e >EF Err=4.4D-11
RMSDP=1.53D-02 MaxDP=9.10D-02

Cycle 2 Pass 1 IDiag 1:
E= -.293686013426962D+03 Delta-E= -.330744082379
DIIS: error= 3.05D-02 at cycle 2.
Coeff: -.110D-01 -.989D+00
T= 2609. Gap= .477 NK=0 IS= 1 IE= 27
NO(<0.9)= 0 NV(>0.1)= 0 12.00e < EF .00e >EF Err=1.5D-11
RMSDP=5.64D-03 MaxDP=4.59D-02

Cycle 3 Pass 1 IDiag 1:
E= -.293697355991079D+03 Delta-E= -.011342564117
DIIS: error= 1.97D-02 at cycle 3.
Coeff: .121D-01 -.381D+00 -.631D+00
T= 2262. Gap= .449 NK=0 IS= 1 IE= 27
NO(<0.9)= 0 NV(>0.1)= 0 12.00e < EF .00e >EF Err=1.2D-12
RMSDP=2.55D-03 MaxDP=1.53D-02

Cycle 4 Pass 1 IDiag 1:
E= -.293705935504722D+03 Delta-E= -.008579513643
DIIS: error= 4.90D-03 at cycle 4.
Coeff: .397D-02 -.269D-01 -.167D+00 -.810D+00
T= 1201. Gap= .453 NK=0 IS= 1 IE= 27
NO(<0.9)= 0 NV(>0.1)= 0 12.00e < EF .00e >EF Err=0.0D+00
RMSDP=5.62D-04 MaxDP=3.96D-03

Cycle 5 Pass 1 IDiag 1:
E= -.293706350446595D+03 Delta-E= -.000414941873
DIIS: error= 1.11D-03 at cycle 5.
Coeff: -.186D-02 .353D-01 .717D-01 .166D+00 -.127D+01
T= 743. Gap= .451 NK=0 IS= 1 IE= 27
NO(<0.9)= 0 NV(>0.1)= 0 12.00e < EF .00e >EF Err=0.0D+00
RMSDP=3.10D-04 MaxDP=1.52D-03

Cycle 6 Pass 1 IDiag 1:
E= -.293706416233930D+03 Delta-E= -.000065787335
DIIS: error= 4.69D-04 at cycle 6.
Coeff: .115D-02 -.244D-01 -.482D-01 -.225D-01 .893D+00 -.180D+01
RMSDP=1.83D-04 MaxDP=1.11D-03

Cycle 7 Pass 1 IDiag 1:
E= -.293706430781880D+03 Delta-E= -.000014547951
DIIS: error= 1.07D-04 at cycle 7.
Coeff: -.377D-03 .828D-02 .144D-01 .424D-02 -.304D+00 .791D+00
Coeff: -.151D+01
RMSDP=4.26D-05 MaxDP=2.83D-04

Cycle 8 Pass 1 IDiag 1:
E= -.293706431544480D+03 Delta-E= -.000000762600
DIIS: error= 1.91D-05 at cycle 8.
Coeff: .715D-04 -.159D-02 -.258D-02 .323D-03 .598D-01 -.192D+00
Coeff: .593D+00 -.146D+01
RMSDP=1.08D-05 MaxDP=5.89D-05

Cycle 9 Pass 1 IDiag 1:
E= -.293706431583973D+03 Delta-E= -.000000039493
DIIS: error= 7.16D-06 at cycle 9.
Coeff: -.238D-04 .534D-03 .864D-03 -.300D-03 -.205D-01 .740D-01
Coeff: -.280D+00 .920D+00 -.170D+01
RMSDP=3.81D-06 MaxDP=1.96D-05

Cycle 10 Pass 1 IDiag 1:
E= -.293706431586987D+03 Delta-E= -.000000003014
DIIS: error= 9.53D-07 at cycle 10.
Coeff: .519D-05 -.116D-03 -.178D-03 .263D-04 .457D-02 -.171D-01
Coeff: .696D-01 -.254D+00 .597D+00 -.140D+01
RMSDP=4.77D-07 MaxDP=2.51D-06

Cycle 11 Pass 1 IDiag 1:
E= -.293706431587041D+03 Delta-E= -.000000000055
DIIS: error= 1.19D-07 at cycle 11.
Coeff: -.815D-06 .173D-04 .231D-04 .547D-05 -.698D-03 .281D-02
Coeff: -.123D-01 .477D-01 -.122D+00 .350D+00 -.127D+01
RMSDP=2.99D-08 MaxDP=1.72D-07

Cycle 12 Pass 1 IDiag 1:
E= -.293706431587042D+03 Delta-E= -.000000000001
DIIS: error= 1.44D-08 at cycle 12.
Coeff: .810D-07 -.154D-05 -.141D-05 -.142D-05 .605D-04 -.303D-03
Coeff: .154D-02 -.662D-02 .185D-01 -.627D-01 .381D+00 -.133D+01
RMSDP=7.94D-09 MaxDP=3.87D-08

SCF Done: E(RHF) = -222.978602437 A.U. after 12 cycles
Convg = .7941D-08 -V/T = 2.0020
S**2 = .0000
KE= 2.225419917519D+02 PE=-6.692730018661D+02 EE= 1.530245785271D+02
Leave Link 502 at Fri Aug 30 09:47:50 2002, MaxMem= 1000000 cpu: .2
(Enter /software/davinci/gaussian/g98a7/g98/l601.exe)

$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
The above section is the SCF. Note it took 12 cycles for the
orbitals to reach a self-consistency such that the energy changes
by 1 in the 12 decimal place. The SCF can take alot more cycles
(iterations) than 12 to converge for other systems.
The line SCF Done: E(RHF) = ...
this line gives the energy of the wavefunction -222.978602437
the units are Hartrees (A.U.) The line with Convg on it gives
the convergence of the wavefunction (not the energy, i.e. how
much the density changes from one cycle to the next). Convergence
is reached when this is less than 0.00000001.
S**2 gives the expectation value of the spin squared operator.
$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$

Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0.

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

Population analysis using the SCF density.

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

Orbital Symmetries:
Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (B2)
(A1) (A2)
Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (B1)
(A1) (B2) (A1) (B2) (A1)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -20.81822 -20.60201 -20.60134 -1.80550 -1.45351
Alpha occ. eigenvalues -- -1.06772 -.83927 -.80699 -.78226 -.55298
Alpha occ. eigenvalues -- -.53484 -.47629
Alpha virt. eigenvalues -- -.02620 .35118 .45131 1.58422 1.58429
Alpha virt. eigenvalues -- 1.60783 1.67624 1.75140 1.78489 1.81566
Alpha virt. eigenvalues -- 1.86397 2.05899 2.53815 2.97788 3.24244

$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
The above gives the orbital symmetry and the eigenvalue of each
orbital. By Koopmans theorem the orbital eigenvalue is the
ionization potential or electron affinity (depending if the orbital
is occupied or unoccupied).
$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$

Condensed to atoms (all electrons):
1 2 3
1 O 7.803380 .020152 .020152
2 O .020152 8.133106 -.075101
3 O .020152 -.075101 8.133106
Total atomic charges:
1
1 O .156315
2 O -.078157
3 O -.078157
Sum of Mulliken charges= .00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 O .156315
2 O -.078157
3 O -.078157
Sum of Mulliken charges= .00000

$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
The above section is the population analysis and attempts to
assign electrons to atoms and say what atoms in bonding gain
electron density and which loose it. The top matrix gives
overlap populations and from the wavefunction attempts to
say how many electrons are shared. The two columns give
the charges on each atom.
$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$

Electronic spatial extent (au): <R**2>= 106.6565
Charge= .0000 electrons
Dipole moment (Debye):
X= .0000 Y= .0000 Z= .6484 Tot= .6484
Quadrupole moment (Debye-Ang):
XX= -14.2370 YY= -17.4754 ZZ= -15.7000
XY= .0000 XZ= .0000 YZ= .0000
Octapole moment (Debye-Ang**2):
XXX= .0000 YYY= .0000 ZZZ= .2936 XYY= .0000
XXY= .0000 XXZ= .1834 XZZ= .0000 YZZ= .0000
YYZ= -.0905 XYZ= .0000
Hexadecapole moment (Debye-Ang**3):
XXXX= -8.2505 YYYY= -77.8870 ZZZZ= -18.0831 XXXY= .0000
XXXZ= .0000 YYYX= .0000 YYYZ= .0000 ZZZX= .0000
ZZZY= .0000 XXYY= -13.7786 XXZZ= -4.2240 YYZZ= -15.2060
XXYZ= .0000 YYXZ= .0000 ZZXY= .0000

$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
Above is presented several physical quantities calculated from
the wavefunction. They are pretty self-explanatory.
$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$

N-N= 7.072782915023D+01 E-N=-6.692730018644D+02 KE= 2.225419917519D+02
Symmetry A1 KE= 1.387758784902D+02
Symmetry A2 KE= 4.784784633178D+00
Symmetry B1 KE= 4.216007411299D+00
Symmetry B2 KE= 7.476532121725D+01
Leave Link 601 at Fri Aug 30 09:47:52 2002, MaxMem= 1000000 cpu: .0
(Enter /software/davinci/gaussian/g98a7/g98/l701.exe)

$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
The above gives the break down of the energy into its components.
In addition there is the change of links
$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$

Compute integral first derivatives.
... and contract with generalized density number 0.
Leave Link 701 at Fri Aug 30 09:47:53 2002, MaxMem= 1000000 cpu: .4
(Enter /software/davinci/gaussian/g98a7/g98/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Fri Aug 30 09:47:53 2002, MaxMem= 1000000 cpu: .0
(Enter /software/davinci/gaussian/g98a7/g98/l703.exe)
Compute integral first derivatives.
Integral derivatives from FoFDir, PRISM(SPD) Scalar Rys(F).
Petite list used in FoFDir.
MinBra= 0 MaxBra= 2 Meth= 1.
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
Leave Link 703 at Fri Aug 30 09:47:54 2002, MaxMem= 1000000 cpu: .2
(Enter /software/davinci/gaussian/g98a7/g98/l716.exe)

$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
Above is the calculation of the derivative of the energy with
respect to the cartesian coordinates of the atoms. This has
taken place in several links. The best way to visualize this is
that we have guessed a geometry for ozone, it will not be the lowest
energy geometry. We need to find where the energy is lowest, as
this is the best structure for our molecule. If you image that the
geometry we have guessed is on the side of a hill and the lowest
energy is down in the valley below. These derivatives tell us which
direction is the valley bottom, hence they are very important.
$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$

Dipole = 2.58516606D-17-8.97273332D-17 2.55083181D-01
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 8 -.063491687 .000000000 -.039674009
2 8 -.009681601 .000000000 .086134775
3 8 .073173288 .000000000 -.046460765
-------------------------------------------------------------------
Cartesian Forces: Max .086134775 RMS .047878419
Leave Link 716 at Fri Aug 30 09:47:54 2002, MaxMem= 1000000 cpu: .0
(Enter /software/davinci/gaussian/g98a7/g98/l103.exe)

$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
Above the derivatives (forces) are printed out. There is one derivative
for each cartesian coordinate. Thus for each oxygen atom there is a
number under a heading X, Y or Z. The Y derivative is zero as the
molecule is planar.
$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max .086134775 RMS .071538047
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 R2 A1
R1 .87044
R2 .00000 .87044
A1 .00000 .00000 .25000
Eigenvalues --- .25000 .87044 .87044
RFO step: Lambda=-1.86063800D-02.
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= .11045464 RMS(Int)= .00250722
Iteration 2 RMS(Cart)= .00236537 RMS(Int)= .00000378
Iteration 3 RMS(Cart)= .00000423 RMS(Int)= .00000000
Iteration 4 RMS(Cart)= .00000000 RMS(Int)= .00000000
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.34326 .08613 .00000 .09688 .09688 2.44014
R2 2.34326 .08613 .00000 .09688 .09688 2.44014
A1 2.02458 .02269 .00000 .08446 .08446 2.10904
Item Value Threshold Converged?
Maximum Force .086135 .000450 NO
RMS Force .071538 .000300 NO
Maximum Displacement .120975 .001800 NO
RMS Displacement .111538 .001200 NO
Predicted change in Energy=-9.062179D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
The section above, between the two lines of GradGrad.............,
deals with calculating a new geometry, which should be closer
the the valley bottom (minimum energy structure) than the initial
geometry. It uses a guess second derivative matrix to do this.
This matrix is the matrix given in lower triangular form with
R1, R2 and A1 beginning the rows and R1, R2 and A1 at the head of the
columns.
The second set of lines beginning R1, R2 and A1
give the new geometry at the end,
although the units may not be the units used by you when you inputed
the z-matrix at the beginning. The angles are given in radians
and the bond lengths are given in bohrs.
The section with NO at the end of the lines (4 in all) deals
with can the molecule be deemed to be at the minimum energy geometry?
For this to be so, the derivatives (forces) have to be small
and the predicted geometry change has to be small. The gradients and
the predicted geomtry change are not deemed to be small enough
hence the NO after each question. (i.e. is the Maximum Force
below 0.000450? The answer is NO as the Maximum Force is 0.086135)
$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$

Leave Link 103 at Fri Aug 30 09:47:55 2002, MaxMem= 1000000 cpu: .0
(Enter /software/davinci/gaussian/g98a7/g98/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 -.360380 .000000 -.225190
2 8 0 -.414894 .000000 1.064928
3 8 0 .775273 .000000 -.839738
---------------------------------------------------------------------

$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
Above we have the new cartesian coordinates for ozone. These will be
used to generate a new wave function for ozone. The derivatives
will be taken again from this wave function and a new geometry determined.
All this can be seen in the output below. There should be nothing new
to you below as it has all been seen by you above. Look through it
and see if you can understand it.
$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$

Distance matrix (angstroms):
1 2 3
1 O .000000
2 O 1.291269 .000000
3 O 1.291269 2.245940 .000000
Stoichiometry O3
Framework group C2V[C2(O),SGV(O2)]
Deg. of freedom 2
Full point group C2V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 .000000 .000000 .424952
2 8 0 .000000 1.122970 -.212476
3 8 0 .000000 -1.122970 -.212476
---------------------------------------------------------------------
Rotational constants (GHZ): 116.6446043 12.5276296 11.3126510
Isotopes: O-16,O-16,O-16
Leave Link 202 at Fri Aug 30 09:47:56 2002, MaxMem= 1000000 cpu: .1
(Enter /software/davinci/gaussian/g98a7/g98/l301.exe)
Standard basis: 3-21G (6D, 7F)
There are 12 symmetry adapted basis functions of A1 symmetry.
There are 2 symmetry adapted basis functions of A2 symmetry.
There are 4 symmetry adapted basis functions of B1 symmetry.
There are 9 symmetry adapted basis functions of B2 symmetry.
Crude estimate of integral set expansion from redundant integrals=1.014.
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
27 basis functions 45 primitive gaussians
12 alpha electrons 12 beta electrons
nuclear repulsion energy 67.5352612308 Hartrees.
Leave Link 301 at Fri Aug 30 09:47:56 2002, MaxMem= 1000000 cpu: .1
(Enter /software/davinci/gaussian/g98a7/g98/l302.exe)
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 27 RedAO= T NBF= 12 2 4 9
NBsUse= 27 1.00D-04 NBFU= 12 2 4 9
Leave Link 302 at Fri Aug 30 09:47:58 2002, MaxMem= 1000000 cpu: .3
(Enter /software/davinci/gaussian/g98a7/g98/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Aug 30 09:47:58 2002, MaxMem= 1000000 cpu: .1
(Enter /software/davinci/gaussian/g98a7/g98/l401.exe)
Initial guess read from the read-write file:
Guess basis functions will be translated to current atomic coordinates.
Initial guess orbital symmetries:
Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (B2)
(A1) (A2)
Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (B1)
(A1) (B2) (A1) (B2) (A1)
Leave Link 401 at Fri Aug 30 09:47:59 2002, MaxMem= 1000000 cpu: .1
(Enter /software/davinci/gaussian/g98a7/g98/l502.exe)
IExCor= 0 DFT=F Ex=HF Corr=None ScaHFX= 1.0000
ScaDFX= .0000 .0000 .0000 .0000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0
Using DIIS extrapolation.
Closed shell SCF:
Requested convergence on RMS density matrix=1.00D-08 within 64 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Integral symmetry usage will be decided dynamically.
Keep R1 integrals in memory in canonical form, NReq= 478586.
IEnd= 6941 IEndB= 6941 NGot= 1000000 MDV= 926395
LenX= 926395
Symmetry not used in FoFDir.
MinBra= 0 MaxBra= 1 Meth= 1.
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.

Cycle 1 Pass 1 IDiag 1:
E= -.290516174555840D+03
DIIS: error= 1.53D-02 at cycle 1.
T= 1091. Gap= .428 NK=0 IS= 1 IE= 27
NO(<0.9)= 0 NV(>0.1)= 0 12.00e < EF .00e >EF Err=0.0D+00
RMSDP=2.87D-03 MaxDP=1.46D-02

Cycle 2 Pass 1 IDiag 1:
E= -.290522165177949D+03 Delta-E= -.005990622108
DIIS: error= 4.29D-03 at cycle 2.
Coeff: .285D-01 -.103D+01
T= 926. Gap= .424 NK=0 IS= 1 IE= 27
NO(<0.9)= 0 NV(>0.1)= 0 12.00e < EF .00e >EF Err=0.0D+00
RMSDP=1.04D-03 MaxDP=4.85D-03

Cycle 3 Pass 1 IDiag 1:
E= -.290522870115407D+03 Delta-E= -.000704937458
DIIS: error= 2.62D-03 at cycle 3.
Coeff: .691D-01 -.360D+00 -.709D+00
T= 656. Gap= .428 NK=0 IS= 1 IE= 27
NO(<0.9)= 0 NV(>0.1)= 0 12.00e < EF .00e >EF Err=0.0D+00
RMSDP=4.77D-04 MaxDP=2.92D-03

Cycle 4 Pass 1 IDiag 1:
E= -.290523123103030D+03 Delta-E= -.000252987623
DIIS: error= 1.43D-03 at cycle 4.
Coeff: -.658D-03 .176D+00 -.130D+00 -.105D+01
T= 69. Gap= .428 NK=0 IS= 1 IE= 27
NO(<0.9)= 0 NV(>0.1)= 0 12.00e < EF .00e >EF Err=0.0D+00
RMSDP=3.95D-04 MaxDP=1.80D-03

Cycle 5 Pass 1 IDiag 1:
E= -.290523219867469D+03 Delta-E= -.000096764439
DIIS: error= 4.65D-04 at cycle 5.
Coeff: -.162D-01 .743D-01 .136D+00 .204D+00 -.140D+01
RMSDP=2.67D-04 MaxDP=1.03D-03

Cycle 6 Pass 1 IDiag 1:
E= -.290523241458989D+03 Delta-E= -.000021591520
DIIS: error= 9.01D-05 at cycle 6.
Coeff: .275D-02 -.222D-01 -.316D-01 .531D-01 .224D+00 -.123D+01
RMSDP=3.29D-05 MaxDP=1.40D-04

Cycle 7 Pass 1 IDiag 1:
E= -.290523241933168D+03 Delta-E= -.000000474180
DIIS: error= 2.07D-05 at cycle 7.
Coeff: -.664D-03 .775D-02 .473D-02 -.205D-01 -.572D-01 .509D+00
Coeff: -.144D+01
RMSDP=6.34D-06 MaxDP=3.93D-05

Cycle 8 Pass 1 IDiag 1:
E= -.290523241964325D+03 Delta-E= -.000000031156
DIIS: error= 6.84D-06 at cycle 8.
Coeff: .388D-03 -.487D-02 -.264D-02 .161D-01 .291D-01 -.344D+00
Coeff: .127D+01 -.196D+01
RMSDP=4.09D-06 MaxDP=2.43D-05

Cycle 9 Pass 1 IDiag 1:
E= -.290523241971230D+03 Delta-E= -.000000006906
DIIS: error= 1.83D-06 at cycle 9.
Coeff: -.101D-03 .146D-02 .543D-03 -.514D-02 -.730D-02 .104D+00
Coeff: -.441D+00 .996D+00 -.165D+01
RMSDP=1.64D-06 MaxDP=7.36D-06

Cycle 10 Pass 1 IDiag 1:
E= -.290523241971808D+03 Delta-E= -.000000000578
DIIS: error= 3.36D-07 at cycle 10.
Coeff: .282D-04 -.433D-03 -.737D-04 .147D-02 .189D-02 -.302D-01
Coeff: .134D+00 -.324D+00 .636D+00 -.142D+01
RMSDP=1.84D-07 MaxDP=1.07D-06

Cycle 11 Pass 1 IDiag 1:
E= -.290523241971815D+03 Delta-E= -.000000000007
DIIS: error= 7.32D-08 at cycle 11.
Coeff: -.468D-05 .765D-04 -.308D-05 -.246D-03 -.269D-03 .506D-02
Coeff: -.234D-01 .598D-01 -.130D+00 .404D+00 -.131D+01
RMSDP=1.51D-08 MaxDP=1.39D-07

Cycle 12 Pass 1 IDiag 1:
E= -.290523241971815D+03 Delta-E= .000000000000
DIIS: error= 7.18D-09 at cycle 12.
Coeff: .413D-06 -.745D-05 .425D-05 .209D-04 .840D-05 -.407D-03
Coeff: .220D-02 -.639D-02 .166D-01 -.731D-01 .369D+00 -.131D+01
RMSDP=1.78D-09 MaxDP=1.45D-08

SCF Done: E(RHF) = -222.987980741 A.U. after 12 cycles
Convg = .1780D-08 -V/T = 2.0039
S**2 = .0000
KE= 2.221216746709D+02 PE=-6.627836125357D+02 EE= 1.501386958930D+02
Leave Link 502 at Fri Aug 30 09:48:00 2002, MaxMem= 1000000 cpu: .2
(Enter /software/davinci/gaussian/g98a7/g98/l701.exe)
Compute integral first derivatives.
... and contract with generalized density number 0.
Leave Link 701 at Fri Aug 30 09:48:01 2002, MaxMem= 1000000 cpu: .4
(Enter /software/davinci/gaussian/g98a7/g98/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Fri Aug 30 09:48:01 2002, MaxMem= 1000000 cpu: .0
(Enter /software/davinci/gaussian/g98a7/g98/l703.exe)
Compute integral first derivatives.
Integral derivatives from FoFDir, PRISM(SPD) Scalar Rys(F).
Petite list used in FoFDir.
MinBra= 0 MaxBra= 2 Meth= 1.
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
Leave Link 703 at Fri Aug 30 09:48:02 2002, MaxMem= 1000000 cpu: .2
(Enter /software/davinci/gaussian/g98a7/g98/l716.exe)
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 8 -.026891445 .000000000 -.016803640
2 8 .008313270 .000000000 .016615460
3 8 .018578175 .000000000 .000188179
-------------------------------------------------------------------
Cartesian Forces: Max .026891445 RMS .013727022
Leave Link 716 at Fri Aug 30 09:48:03 2002, MaxMem= 1000000 cpu: .0
(Enter /software/davinci/gaussian/g98a7/g98/l103.exe)

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max .021979170 RMS .018359268
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= 1.03D+00 RLast= 1.61D-01 DXMaxT set to 4.24D-01
The second derivative matrix:
R1 R2 A1
R1 .76012
R2 -.11032 .76012
A1 .08204 .08204 .34063
Eigenvalues --- .30193 .68850 .87044
RFO step: Lambda=-2.76607070D-03.
Quartic linear search produced a step of .09425.
Iteration 1 RMS(Cart)= .04900799 RMS(Int)= .00161719
Iteration 2 RMS(Cart)= .00202539 RMS(Int)= .00000090
Iteration 3 RMS(Cart)= .00000073 RMS(Int)= .00000000
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.44014 .01625 .00913 .02759 .03672 2.47687
R2 2.44014 .01625 .00913 .02759 .03672 2.47687
A1 2.10904 -.02198 .00796 -.08623 -.07827 2.03078
Item Value Threshold Converged?
Maximum Force .021979 .000450 NO
RMS Force .018359 .000300 NO
Maximum Displacement .057365 .001800 NO
RMS Displacement .049931 .001200 NO
Predicted change in Energy=-1.448045D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Leave Link 103 at Fri Aug 30 09:48:03 2002, MaxMem= 1000000 cpu: .0
(Enter /software/davinci/gaussian/g98a7/g98/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 -.390736 .000000 -.244159
2 8 0 -.394795 .000000 1.066538
3 8 0 .785531 .000000 -.822379
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 O .000000
2 O 1.310703 .000000
3 O 1.310703 2.227369 .000000
Stoichiometry O3
Framework group C2V[C2(O),SGV(O2)]
Deg. of freedom 2
Full point group C2V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 .000000 .000000 .460747
2 8 0 .000000 1.113685 -.230374
3 8 0 .000000 -1.113685 -.230374
---------------------------------------------------------------------
Rotational constants (GHZ): 99.2244044 12.7374003 11.2883225
Isotopes: O-16,O-16,O-16
Leave Link 202 at Fri Aug 30 09:48:04 2002, MaxMem= 1000000 cpu: .1
(Enter /software/davinci/gaussian/g98a7/g98/l301.exe)
Standard basis: 3-21G (6D, 7F)
There are 12 symmetry adapted basis functions of A1 symmetry.
There are 2 symmetry adapted basis functions of A2 symmetry.
There are 4 symmetry adapted basis functions of B1 symmetry.
There are 9 symmetry adapted basis functions of B2 symmetry.
Crude estimate of integral set expansion from redundant integrals=1.014.
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
27 basis functions 45 primitive gaussians
12 alpha electrons 12 beta electrons
nuclear repulsion energy 66.8832298044 Hartrees.
Leave Link 301 at Fri Aug 30 09:48:04 2002, MaxMem= 1000000 cpu: .1
(Enter /software/davinci/gaussian/g98a7/g98/l302.exe)
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 27 RedAO= T NBF= 12 2 4 9
NBsUse= 27 1.00D-04 NBFU= 12 2 4 9
Leave Link 302 at Fri Aug 30 09:48:05 2002, MaxMem= 1000000 cpu: .3
(Enter /software/davinci/gaussian/g98a7/g98/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Aug 30 09:48:06 2002, MaxMem= 1000000 cpu: .1
(Enter /software/davinci/gaussian/g98a7/g98/l401.exe)
Initial guess read from the read-write file:
Guess basis functions will be translated to current atomic coordinates.
Initial guess orbital symmetries:
Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2)
(A1) (A2)
Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (B1)
(A1) (B2) (A1) (B2) (A1)
Leave Link 401 at Fri Aug 30 09:48:06 2002, MaxMem= 1000000 cpu: .1
(Enter /software/davinci/gaussian/g98a7/g98/l502.exe)
IExCor= 0 DFT=F Ex=HF Corr=None ScaHFX= 1.0000
ScaDFX= .0000 .0000 .0000 .0000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0
Using DIIS extrapolation.
Closed shell SCF:
Requested convergence on RMS density matrix=1.00D-08 within 64 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Integral symmetry usage will be decided dynamically.
Keep R1 integrals in memory in canonical form, NReq= 478586.
IEnd= 6941 IEndB= 6941 NGot= 1000000 MDV= 926395
LenX= 926395
Symmetry not used in FoFDir.
MinBra= 0 MaxBra= 1 Meth= 1.
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.

Cycle 1 Pass 1 IDiag 1:
E= -.289869907820094D+03
DIIS: error= 6.01D-03 at cycle 1.
T= 531. Gap= .417 NK=0 IS= 1 IE= 27
NO(<0.9)= 0 NV(>0.1)= 0 12.00e < EF .00e >EF Err=0.0D+00
RMSDP=1.41D-03 MaxDP=6.55D-03

Cycle 2 Pass 1 IDiag 1:
E= -.289871888904215D+03 Delta-E= -.001981084121
DIIS: error= 2.58D-03 at cycle 2.
Coeff: .112D+00 -.111D+01
T= 405. Gap= .415 NK=0 IS= 1 IE= 27
NO(<0.9)= 0 NV(>0.1)= 0 12.00e < EF .00e >EF Err=0.0D+00
RMSDP=7.04D-04 MaxDP=3.09D-03

Cycle 3 Pass 1 IDiag 1:
E= -.289872255204197D+03 Delta-E= -.000366299982
DIIS: error= 1.48D-03 at cycle 3.
Coeff: .875D-01 -.293D+00 -.794D+00
T= 181. Gap= .417 NK=0 IS= 1 IE= 27
NO(<0.9)= 0 NV(>0.1)= 0 12.00e < EF .00e >EF Err=0.0D+00
RMSDP=3.24D-04 MaxDP=1.30D-03

Cycle 4 Pass 1 IDiag 1:
E= -.289872352775477D+03 Delta-E= -.000097571280
DIIS: error= 8.18D-04 at cycle 4.
Coeff: -.269D-01 .363D+00 -.183D+00 -.115D+01
RMSDP=3.52D-04 MaxDP=1.49D-03

Cycle 5 Pass 1 IDiag 1:
E= -.289872405828598D+03 Delta-E= -.000053053122
DIIS: error= 2.57D-04 at cycle 5.
Coeff: -.188D-01 .712D-01 .144D+00 -.503D-01 -.115D+01
RMSDP=1.43D-04 MaxDP=6.46D-04

Cycle 6 Pass 1 IDiag 1:
E= -.289872411800697D+03 Delta-E= -.000005972099
DIIS: error= 6.25D-05 at cycle 6.
Coeff: .647D-02 -.432D-01 -.279D-01 .103D+00 .269D+00 -.131D+01
RMSDP=3.08D-05 MaxDP=1.58D-04

Cycle 7 Pass 1 IDiag 1:
E= -.289872412196018D+03 Delta-E= -.000000395320
DIIS: error= 2.83D-05 at cycle 7.
Coeff: -.283D-02 .237D-01 .848D-03 -.496D-01 -.987D-01 .863D+00
Coeff: -.174D+01
RMSDP=1.44D-05 MaxDP=8.61D-05

Cycle 8 Pass 1 IDiag 1:
E= -.289872412282848D+03 Delta-E= -.000000086831
DIIS: error= 1.15D-05 at cycle 8.
Coeff: .105D-02 -.105D-01 .441D-03 .276D-01 .223D-01 -.430D+00
Coeff: .125D+01 -.186D+01
RMSDP=6.14D-06 MaxDP=3.99D-05

Cycle 9 Pass 1 IDiag 1:
E= -.289872412296396D+03 Delta-E= -.000000013548
DIIS: error= 3.45D-06 at cycle 9.
Coeff: -.271D-03 .326D-02 -.123D-02 -.797D-02 -.364D-02 .139D+00
Coeff: -.469D+00 .954D+00 -.161D+01
RMSDP=1.38D-06 MaxDP=9.39D-06

Cycle 10 Pass 1 IDiag 1:
E= -.289872412297026D+03 Delta-E= -.000000000630
DIIS: error= 1.81D-07 at cycle 10.
Coeff: .450D-04 -.574D-03 .347D-03 .126D-02 .327D-03 -.239D-01
Coeff: .846D-01 -.193D+00 .404D+00 -.127D+01
RMSDP=8.55D-08 MaxDP=4.05D-07

Cycle 11 Pass 1 IDiag 1:
E= -.289872412297029D+03 Delta-E= -.000000000003
DIIS: error= 4.72D-08 at cycle 11.
Coeff: -.624D-05 .866D-04 -.866D-04 -.138D-03 -.921D-05 .330D-02
Coeff: -.120D-01 .286D-01 -.640D-01 .277D+00 -.123D+01
RMSDP=9.74D-09 MaxDP=4.96D-08

SCF Done: E(RHF) = -222.989182493 A.U. after 11 cycles
Convg = .9741D-08 -V/T = 2.0044
S**2 = .0000
KE= 2.220102711948D+02 PE=-6.614798552069D+02 EE= 1.495971717151D+02
Leave Link 502 at Fri Aug 30 09:48:07 2002, MaxMem= 1000000 cpu: .2
(Enter /software/davinci/gaussian/g98a7/g98/l701.exe)
Compute integral first derivatives.
... and contract with generalized density number 0.
Leave Link 701 at Fri Aug 30 09:48:09 2002, MaxMem= 1000000 cpu: .4
(Enter /software/davinci/gaussian/g98a7/g98/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Fri Aug 30 09:48:09 2002, MaxMem= 1000000 cpu: .0
(Enter /software/davinci/gaussian/g98a7/g98/l703.exe)
Compute integral first derivatives.
Integral derivatives from FoFDir, PRISM(SPD) Scalar Rys(F).
Petite list used in FoFDir.
MinBra= 0 MaxBra= 2 Meth= 1.
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
Leave Link 703 at Fri Aug 30 09:48:10 2002, MaxMem= 1000000 cpu: .2
(Enter /software/davinci/gaussian/g98a7/g98/l716.exe)
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 8 .004419600 .000000000 .002761673
2 8 -.001621519 .000000000 -.002322284
3 8 -.002798082 .000000000 -.000439389
-------------------------------------------------------------------
Cartesian Forces: Max .004419600 RMS .002191001
Leave Link 716 at Fri Aug 30 09:48:10 2002, MaxMem= 1000000 cpu: .0
(Enter /software/davinci/gaussian/g98a7/g98/l103.exe)

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max .004034084 RMS .003000730
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 1 2 3
Trust test= 8.30D-01 RLast= 9.39D-02 DXMaxT set to 4.24D-01
The second derivative matrix:
R1 R2 A1
R1 .74507
R2 -.12537 .74507
A1 .05355 .05355 .38262
Eigenvalues --- .36050 .64183 .87044
RFO step: Lambda=-5.82175407D-07.
Quartic linear search produced a step of -.14560.
Iteration 1 RMS(Cart)= .00784742 RMS(Int)= .00003956
Iteration 2 RMS(Cart)= .00004411 RMS(Int)= .00000000
Iteration 3 RMS(Cart)= .00000000 RMS(Int)= .00000000
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.47687 -.00232 -.00535 .00050 -.00485 2.47202
R2 2.47687 -.00232 -.00535 .00050 -.00485 2.47202
A1 2.03078 .00403 .01140 .00071 .01211 2.04289
Item Value Threshold Converged?
Maximum Force .004034 .000450 NO
RMS Force .003001 .000300 NO
Maximum Displacement .008648 .001800 NO
RMS Displacement .007830 .001200 NO
Predicted change in Energy=-3.632441D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Leave Link 103 at Fri Aug 30 09:48:10 2002, MaxMem= 1000000 cpu: .0
(Enter /software/davinci/gaussian/g98a7/g98/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 -.386159 .000000 -.241299
2 8 0 -.398131 .000000 1.066784
3 8 0 .784290 .000000 -.825485
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 O .000000
2 O 1.308138 .000000
3 O 1.308138 2.231323 .000000
Stoichiometry O3
Framework group C2V[C2(O),SGV(O2)]
Deg. of freedom 2
Full point group C2V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 .000000 .000000 .455351
2 8 0 .000000 1.115662 -.227675
3 8 0 .000000 -1.115662 -.227675
---------------------------------------------------------------------
Rotational constants (GHZ): 101.5902427 12.6923012 11.2826851
Isotopes: O-16,O-16,O-16
Leave Link 202 at Fri Aug 30 09:48:11 2002, MaxMem= 1000000 cpu: .1
(Enter /software/davinci/gaussian/g98a7/g98/l301.exe)
Standard basis: 3-21G (6D, 7F)
There are 12 symmetry adapted basis functions of A1 symmetry.
There are 2 symmetry adapted basis functions of A2 symmetry.
There are 4 symmetry adapted basis functions of B1 symmetry.
There are 9 symmetry adapted basis functions of B2 symmetry.
Crude estimate of integral set expansion from redundant integrals=1.014.
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
27 basis functions 45 primitive gaussians
12 alpha electrons 12 beta electrons
nuclear repulsion energy 66.9576043992 Hartrees.
Leave Link 301 at Fri Aug 30 09:48:11 2002, MaxMem= 1000000 cpu: .1
(Enter /software/davinci/gaussian/g98a7/g98/l302.exe)
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 27 RedAO= T NBF= 12 2 4 9
NBsUse= 27 1.00D-04 NBFU= 12 2 4 9
Leave Link 302 at Fri Aug 30 09:48:12 2002, MaxMem= 1000000 cpu: .3
(Enter /software/davinci/gaussian/g98a7/g98/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Aug 30 09:48:13 2002, MaxMem= 1000000 cpu: .1
(Enter /software/davinci/gaussian/g98a7/g98/l401.exe)
Initial guess read from the read-write file:
Guess basis functions will be translated to current atomic coordinates.
Initial guess orbital symmetries:
Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2)
(A1) (A2)
Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (B1)
(A1) (B2) (A1) (B2) (A1)
Leave Link 401 at Fri Aug 30 09:48:13 2002, MaxMem= 1000000 cpu: .1
(Enter /software/davinci/gaussian/g98a7/g98/l502.exe)
IExCor= 0 DFT=F Ex=HF Corr=None ScaHFX= 1.0000
ScaDFX= .0000 .0000 .0000 .0000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0
Using DIIS extrapolation.
Closed shell SCF:
Requested convergence on RMS density matrix=1.00D-08 within 64 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Integral symmetry usage will be decided dynamically.
Keep R1 integrals in memory in canonical form, NReq= 478586.
IEnd= 6941 IEndB= 6941 NGot= 1000000 MDV= 926395
LenX= 926395
Symmetry not used in FoFDir.
MinBra= 0 MaxBra= 1 Meth= 1.
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.

Cycle 1 Pass 1 IDiag 1:
E= -.289946765511511D+03
DIIS: error= 8.69D-04 at cycle 1.
RMSDP=2.14D-04 MaxDP=1.02D-03

Cycle 2 Pass 1 IDiag 1:
E= -.289946809708837D+03 Delta-E= -.000044197325
DIIS: error= 4.05D-04 at cycle 2.
Coeff: .144D+00 -.114D+01
RMSDP=1.12D-04 MaxDP=4.89D-04

Cycle 3 Pass 1 IDiag 1:
E= -.289946818805983D+03 Delta-E= -.000009097146
DIIS: error= 2.21D-04 at cycle 3.
Coeff: .720D-01 -.131D+00 -.941D+00
RMSDP=5.55D-05 MaxDP=2.32D-04

Cycle 4 Pass 1 IDiag 1:
E= -.289946821091308D+03 Delta-E= -.000002285325
DIIS: error= 1.21D-04 at cycle 4.
Coeff: -.381D-01 .425D+00 -.348D+00 -.104D+01
RMSDP=5.19D-05 MaxDP=2.19D-04

Cycle 5 Pass 1 IDiag 1:
E= -.289946822180586D+03 Delta-E= -.000001089278
DIIS: error= 3.17D-05 at cycle 5.
Coeff: -.166D-01 .616D-01 .122D+00 -.905D-01 -.108D+01
RMSDP=1.76D-05 MaxDP=8.07D-05

Cycle 6 Pass 1 IDiag 1:
E= -.289946822276650D+03 Delta-E= -.000000096064
DIIS: error= 9.21D-06 at cycle 6.
Coeff: .634D-02 -.458D-01 -.357D-02 .108D+00 .214D+00 -.128D+01
RMSDP=4.35D-06 MaxDP=2.26D-05

Cycle 7 Pass 1 IDiag 1:
E= -.289946822284979D+03 Delta-E= -.000000008329
DIIS: error= 3.98D-06 at cycle 7.
Coeff: -.271D-02 .245D-01 -.126D-01 -.480D-01 -.601D-01 .836D+00
Coeff: -.174D+01
RMSDP=2.21D-06 MaxDP=1.28D-05

Cycle 8 Pass 1 IDiag 1:
E= -.289946822286973D+03 Delta-E= -.000000001994
DIIS: error= 1.81D-06 at cycle 8.
Coeff: .999D-03 -.107D-01 .558D-02 .276D-01 .257D-02 -.418D+00
Coeff: .126D+01 -.186D+01
RMSDP=9.29D-07 MaxDP=5.88D-06

Cycle 9 Pass 1 IDiag 1:
E= -.289946822287274D+03 Delta-E= -.000000000302
DIIS: error= 4.48D-07 at cycle 9.
Coeff: -.259D-03 .324D-02 -.222D-02 -.858D-02 .192D-02 .139D+00
Coeff: -.480D+00 .949D+00 -.160D+01
RMSDP=1.88D-07 MaxDP=1.28D-06

Cycle 10 Pass 1 IDiag 1:
E= -.289946822287286D+03 Delta-E= -.000000000012
DIIS: error= 3.09D-08 at cycle 10.
Coeff: .450D-04 -.573D-03 .385D-03 .160D-02 -.473D-03 -.257D-01
Coeff: .918D-01 -.199D+00 .403D+00 -.127D+01
RMSDP=1.01D-08 MaxDP=5.98D-08

Cycle 11 Pass 1 IDiag 1:
E= -.289946822287287D+03 Delta-E= .000000000000
DIIS: error= 2.75D-09 at cycle 11.
Coeff: -.695D-05 .919D-04 -.692D-04 -.248D-03 .844D-04 .417D-02
Coeff: -.152D-01 .337D-01 -.712D-01 .282D+00 -.123D+01
RMSDP=1.07D-09 MaxDP=5.65D-09

SCF Done: E(RHF) = -222.989217888 A.U. after 11 cycles
Convg = .1071D-08 -V/T = 2.0043
S**2 = .0000
KE= 2.220236671826D+02 PE=-6.616272213256D+02 EE= 1.496567318556D+02
Leave Link 502 at Fri Aug 30 09:48:15 2002, MaxMem= 1000000 cpu: .2
(Enter /software/davinci/gaussian/g98a7/g98/l701.exe)
Compute integral first derivatives.
... and contract with generalized density number 0.
Leave Link 701 at Fri Aug 30 09:48:15 2002, MaxMem= 1000000 cpu: .4
(Enter /software/davinci/gaussian/g98a7/g98/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Fri Aug 30 09:48:15 2002, MaxMem= 1000000 cpu: .0
(Enter /software/davinci/gaussian/g98a7/g98/l703.exe)
Compute integral first derivatives.
Integral derivatives from FoFDir, PRISM(SPD) Scalar Rys(F).
Petite list used in FoFDir.
MinBra= 0 MaxBra= 2 Meth= 1.
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
Leave Link 703 at Fri Aug 30 09:48:16 2002, MaxMem= 1000000 cpu: .2
(Enter /software/davinci/gaussian/g98a7/g98/l716.exe)
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 8 .000033344 .000000000 .000020836
2 8 .000064975 .000000000 -.000141081
3 8 -.000098319 .000000000 .000120245
-------------------------------------------------------------------
Cartesian Forces: Max .000141081 RMS .000074384
Leave Link 716 at Fri Aug 30 09:48:16 2002, MaxMem= 1000000 cpu: .0
(Enter /software/davinci/gaussian/g98a7/g98/l103.exe)

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max .000157422 RMS .000147108
Search for a local minimum.
Step number 4 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using information from points 1 2 3 4
Trust test= 9.74D-01 RLast= 1.39D-02 DXMaxT set to 4.24D-01
The second derivative matrix:
R1 R2 A1
R1 .74778
R2 -.12265 .74778
A1 .07053 .07053 .40259
Eigenvalues --- .36443 .66329 .87044
RFO step: Lambda=-1.00956474D-07.
Quartic linear search produced a step of -.00742.
Iteration 1 RMS(Cart)= .00032414 RMS(Int)= .00000003
Iteration 2 RMS(Cart)= .00000002 RMS(Int)= .00000000
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.47202 -.00014 .00004 -.00023 -.00019 2.47183
R2 2.47202 -.00014 .00004 -.00023 -.00019 2.47183
A1 2.04289 -.00016 -.00009 -.00023 -.00032 2.04256
Item Value Threshold Converged?
Maximum Force .000157 .000450 YES
RMS Force .000147 .000300 YES
Maximum Displacement .000358 .001800 YES
RMS Displacement .000324 .001200 YES
Predicted change in Energy=-5.245417D-08
Optimization completed.
-- Stationary point found.

$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
Note this time it has decided at minimum energy point has been
reached, the the calculation terminates. It also prints out
stationary point found.
Below it prints out the final geometry.
$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$

----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
------------------------ -------------------------
! Name Definition Value Derivative Info. !
-----------------------------------------------------------------------------
! R1 R(1,2) 1.3081 -DE/DX = -0.0001 !
! R2 R(1,3) 1.3081 -DE/DX = -0.0001 !
! A1 A(2,1,3) 117.0487 -DE/DX = -0.0002 !
-----------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Leave Link 103 at Fri Aug 30 09:48:16 2002, MaxMem= 1000000 cpu: .0
(Enter /software/davinci/gaussian/g98a7/g98/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 -.386159 .000000 -.241299
2 8 0 -.398131 .000000 1.066784
3 8 0 .784290 .000000 -.825485
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 O .000000
2 O 1.308138 .000000
3 O 1.308138 2.231323 .000000
Stoichiometry O3
Framework group C2V[C2(O),SGV(O2)]
Deg. of freedom 2
Full point group C2V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 .000000 .000000 .455351
2 8 0 .000000 1.115662 -.227675
3 8 0 .000000 -1.115662 -.227675
---------------------------------------------------------------------
Rotational constants (GHZ): 101.5902427 12.6923012 11.2826851
Isotopes: O-16,O-16,O-16
Leave Link 202 at Fri Aug 30 09:48:16 2002, MaxMem= 1000000 cpu: .1
(Enter /software/davinci/gaussian/g98a7/g98/l601.exe)
Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0.

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

Population analysis using the SCF density.

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

Orbital Symmetries:
Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2)
(A1) (A2)
Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (B1)
(A1) (B2) (A1) (B2) (A1)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -20.80571 -20.61353 -20.61310 -1.72332 -1.40981
Alpha occ. eigenvalues -- -1.08599 -.80548 -.76273 -.75768 -.55690
Alpha occ. eigenvalues -- -.53842 -.47237
Alpha virt. eigenvalues -- -.05385 .26758 .37553 1.57366 1.58132
Alpha virt. eigenvalues -- 1.64961 1.67869 1.73772 1.78652 1.83147
Alpha virt. eigenvalues -- 1.88581 2.09303 2.52447 2.90467 3.23404
Condensed to atoms (all electrons):
1 2 3
1 O 7.729539 .068777 .068777
2 O .068777 8.044293 -.046616
3 O .068777 -.046616 8.044293
Total atomic charges:
1
1 O .132908
2 O -.066454
3 O -.066454
Sum of Mulliken charges= .00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 O .132908
2 O -.066454
3 O -.066454
Sum of Mulliken charges= .00000
Electronic spatial extent (au): <R**2>= 115.1133
Charge= .0000 electrons
Dipole moment (Debye):
X= .0000 Y= .0000 Z= .5160 Tot= .5160
Quadrupole moment (Debye-Ang):
XX= -14.3847 YY= -17.0840 ZZ= -15.7552
XY= .0000 XZ= .0000 YZ= .0000
Octapole moment (Debye-Ang**2):
XXX= .0000 YYY= .0000 ZZZ= .2181 XYY= .0000
XXY= .0000 XXZ= .1692 XZZ= .0000 YZZ= .0000
YYZ= -.4456 XYZ= .0000
Hexadecapole moment (Debye-Ang**3):
XXXX= -8.3727 YYYY= -84.7524 ZZZZ= -18.8545 XXXY= .0000
XXXZ= .0000 YYYX= .0000 YYYZ= .0000 ZZZX= .0000
ZZZY= .0000 XXYY= -15.1564 XXZZ= -4.3669 YYZZ= -16.6440
XXYZ= .0000 YYXZ= .0000 ZZXY= .0000
N-N= 6.695760439922D+01 E-N=-6.616272213350D+02 KE= 2.220236671826D+02
Symmetry A1 KE= 1.386309448700D+02
Symmetry A2 KE= 4.757375707667D+00
Symmetry B1 KE= 4.188474742018D+00
Symmetry B2 KE= 7.444687186293D+01
Leave Link 601 at Fri Aug 30 09:48:16 2002, MaxMem= 1000000 cpu: .1
(Enter /software/davinci/gaussian/g98a7/g98/l9999.exe)
1\1\GINC-DAVINCI05\FOpt\RHF\3-21G\O3\MBDTSMV\30-Aug-2002\0\\#P HF/3-21
G OPT\\title\\0,1\O,-0.3861593178,0.,-0.2412991226\O,-0.3981309089,0.,
1.0667842469\O,0.7842902267,0.,-0.8254851243\\Version=IBM-RS6000-G98Re
vA.7\State=1-A1\HF=-222.9892179\RMSD=1.071e-09\RMSF=7.438e-05\Dipole=-
0.1721541,0.,-0.1075738\PG=C02V [C2(O1),SGV(O2)]\\@


It takes a long time to grow an old friend.
-- John Leonard
Job cpu time: 0 days 0 hours 0 minutes 8.8 seconds.
File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1
Normal termination of Gaussian 98.