Changes to parsing of basic system information in Gaussian output

parent 90282e06
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%mem=24000000
#ROHF/6-311G*
atom calc
casno=7429905
method=9
basis=7
0 2
Al
Entering Gaussian System, Link 0=g98
Initial command:
/usr/local/apps/g98/g98/l1.exe /wrk/rdj3/Gau-12985.inp -scrdir=/wrk/rdj3/
Entering Link 1 = /usr/local/apps/g98/g98/l1.exe PID= 12986.
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.
---------------------------------------------------------------
Cite this work as:
Gaussian 98, Revision A.4,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr.,
R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam,
A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi,
V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo,
S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui,
K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari,
J. B. Foresman, J. Cioslowski, J. V. Ortiz, B. B. Stefanov, G. Liu,
A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin,
D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara,
C. Gonzalez, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen,
M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon,
E. S. Replogle, and J. A. Pople,
Gaussian, Inc., Pittsburgh PA, 1998.
*********************************************
Gaussian 98: x86-Linux-G98RevA.4 11-Sep-1998
18-Jul-2000
*********************************************
%mem=24000000
-------------
#ROHF/6-311G*
-------------
1/38=1/1;
2/17=6,18=5/2;
3/5=4,6=6,7=1,11=2,25=1,30=1/1,2,3;
4/7=6/1;
5/5=2,32=1,38=4/2;
6/7=2,8=2,9=2,10=2,28=1/1;
99/5=1,9=1/99;
-----------------------
atom calc casno=7429905
-----------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 2
Al
------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
------------------------------------------------------------------------
1 1 Al
------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 13 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Symmetry turned off:
Atomic calculation.
Stoichiometry Al(2)
Framework group KH
Deg. of freedom 0
Full point group KH NOp 1
Standard basis: 6-311G(d) (5D, 7F)
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
26 basis functions 46 primitive gaussians
7 alpha electrons 6 beta electrons
nuclear repulsion energy 0.0000000000 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 26 RedAO= T NBF= 26
NBsUse= 26 1.00D-04 NBFU= 26
Projected CNDO Guess.
Requested convergence on RMS density matrix=1.00D-04 within 64 cycles.
Requested convergence on MAX density matrix=1.00D-02.
Requested convergence on energy=5.00D-05.
Keep R1 and R2 integrals in memory in canonical form, NReq= 580172.
SCF Done: E(ROHF) = -241.869965540 A.U. after 6 cycles
Convg = 0.2715D-04 -V/T = 2.0002
S**2 = 0.7500
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Alpha occ. eigenvalues -- -58.50156 -4.90822 -3.21733 -3.21733 -3.21385
Alpha occ. eigenvalues -- -0.38273 -0.04455
Alpha virt. eigenvalues -- 0.01981 0.01981 0.17803 0.19123 0.19123
Alpha virt. eigenvalues -- 0.26979 0.65742 0.65742 0.65877 0.65877
Alpha virt. eigenvalues -- 0.65935 0.84766 0.84766 0.85418 4.41849
Alpha virt. eigenvalues -- 8.63326 8.63326 8.63511 122.50603
Condensed to atoms (all electrons):
1
1 Al 13.000000
Total atomic charges:
1
1 Al 0.000000
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 Al 0.000000
Sum of Mulliken charges= 0.00000
Atomic-Atomic Spin Densities.
1
1 Al 1.000000
Total atomic spin densities:
1
1 Al 1.000000
Sum of Mulliken spin densities= 1.00000
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 Al(27) 0.00000 0.00000 0.00000 0.00000
Electronic spatial extent (au): <R**2>= 33.3402
Charge= 0.0000 electrons
Dipole moment (Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (Debye-Ang):
XX= -19.9441 YY= -12.4500 ZZ= -12.4500
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (Debye-Ang**3):
XXXX= -73.0035 YYYY= -27.6779 ZZZZ= -27.6779 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -16.7802 XXZZ= -16.7802 YYZZ= -9.2260
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 0.000000000000D+00 E-N=-5.784395170191D+02 KE= 2.418204398905D+02
1\1\GINC-QCHEM5\SP\ROHF\6-311G(d)\Al1(2)\RDJ3\18-Jul-2000\0\\#ROHF/6-3
11G*\\atom calc casno=7429905\\0,2\Al\\Version=x86-Linux-G98RevA.4\HF=
-241.8699655\RMSD=2.715e-05\Dipole=0.,0.,0.\PG=KH\\@
THE IRISH PIG
'TWAS AN EVENING IN NOVEMBER,
AS I VERY WELL REMEMBER
I WAS STROLLING DOWN THE STREET IN DRUNKEN PRIDE,
BUT MY KNEES WERE ALL A'FLUTTER
SO I LANDED IN THE GUTTER,
AND A PIG CAME UP AND LAY DOWN BY MY SIDE.
YES, I LAY THERE IN THE GUTTER
THINKING THOUGHTS I COULD NOT UTTER
WHEN A COLLEEN PASSING BY DID SOFTLY SAY,
'YE CAN TELL A MAN THAT BOOZES
BY THE COMPANY THAT HE CHOOSES.' -
AT THAT, THE PIG GOT UP AND WALKED AWAY!
-- THE ECONOMIST, AUGUST 23, 1986
Job cpu time: 0 days 0 hours 0 minutes 21.3 seconds.
File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 5 Scr= 1
Normal termination of Gaussian 98.
%mem=36000000
#PBEPBE/cc-pVDZ opt=z-matrix freq
Al2+
casno=32752946
method=61
basis=5
1 2
Al
Al 1 r
r 2.75
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