Entering Gaussian System, Link 0=g03
Initial command:
/usr/local/g03_E01/g03/l1.exe /work/r-lucchese/tmp/Gau-26211.inp -scrdir=/work/r-lucchese/tmp/
Entering Link 1 = /usr/local/g03_E01/g03/l1.exe PID= 26212.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc.
All Rights Reserved.
This is the Gaussian(R) 03 program. It is based on the
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 FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
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 03, Revision E.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,
V. Bakken, 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., Wallingford CT, 2004.
******************************************
Gaussian 03: IA64L-G03RevE.01 11-Sep-2007
16-Mar-2010
******************************************
--------------------------------------------
#HF/6-311G SCF=tight 6D 10F Gfinput PUNCH=MO
--------------------------------------------
1/38=1/1;
2/17=6,18=5,40=1/2;
3/5=4,6=6,8=22,11=9,16=1,24=10,25=1,30=1/1,2,3;
4//1;
5/5=2,32=2,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
99/5=1,9=1,10=32/99;
------------------------
Argon Atom, 6-311G basis
------------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
Ar 0. 0. 0.
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 18 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Stoichiometry Ar
Framework group OH[O(Ar)]
Deg. of freedom 0
Full point group OH
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 18 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Standard basis: 6-311G (6D, 10F)
AO basis set in the form of general basis input:
1 0
S 6 1.00 0.000000000000
0.1180223800D+06 0.7470001582D-03
0.1768354100D+05 0.5790001226D-02
0.4027765700D+04 0.2991900634D-01
0.1145397700D+04 0.1192060253D+00
0.3771637500D+03 0.3690280782D+00
0.1381596900D+03 0.5764591221D+00
S 3 1.00 0.000000000000
0.1381596900D+03 0.1439269749D+00
0.5498911700D+02 0.6229378915D+00
0.2317066700D+02 0.2839639505D+00
S 1 1.00 0.000000000000
0.7377860000D+01 0.1000000000D+01
S 1 1.00 0.000000000000
0.2923688000D+01 0.1000000000D+01
S 1 1.00 0.000000000000
0.6504050000D+00 0.1000000000D+01
S 1 1.00 0.000000000000
0.2328250000D+00 0.1000000000D+01
P 5 1.00 0.000000000000
0.6630620100D+03 0.3081999705D-02
0.1570928100D+03 0.2416499769D-01
0.5023110000D+02 0.1082229897D+00
0.1863534500D+02 0.2941919719D+00
0.7446537000D+01 0.6878619342D+00
P 2 1.00 0.000000000000
0.7446537000D+01 -0.1214482092D+01
0.3095698000D+01 0.1632370123D+01
P 1 1.00 0.000000000000
0.1106463000D+01 0.1000000000D+01
P 1 1.00 0.000000000000
0.4156010000D+00 0.1000000000D+01
P 1 1.00 0.000000000000
0.1454490000D+00 0.1000000000D+01
****
There are 6 symmetry adapted basis functions of AG symmetry.
There are 0 symmetry adapted basis functions of B1G symmetry.
There are 0 symmetry adapted basis functions of B2G symmetry.
There are 0 symmetry adapted basis functions of B3G symmetry.
There are 0 symmetry adapted basis functions of AU symmetry.
There are 5 symmetry adapted basis functions of B1U symmetry.
There are 5 symmetry adapted basis functions of B2U symmetry.
There are 5 symmetry adapted basis functions of B3U symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
21 basis functions, 43 primitive gaussians, 21 cartesian basis functions
9 alpha electrons 9 beta electrons
nuclear repulsion energy 0.0000000000 Hartrees.
NAtoms= 1 NActive= 1 NUniq= 1 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 21 RedAO= T NBF= 6 0 0 0 0 5 5 5
NBsUse= 21 1.00D-06 NBFU= 6 0 0 0 0 5 5 5
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.45D-01 ExpMax= 1.18D+05 ExpMxC= 4.03D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Initial guess orbital symmetries:
Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U)
(T1U)
Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G)
(T1U) (T1U) (T1U) (A1G)
The electronic state of the initial guess is 1-A1G.
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.
Keep R1 integrals in memory in canonical form, NReq= 851546.
SCF Done: E(RHF) = -526.806626230 A.U. after 8 cycles
Convg = 0.1650D-09 -V/T = 2.0000
S**2 = 0.0000
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U)
(T1U)
Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G)
(T1U) (T1U) (T1U) (A1G)
The electronic state is 1-A1G.
Alpha occ. eigenvalues -- -118.60839 -12.32067 -9.57050 -9.57050 -9.57050
Alpha occ. eigenvalues -- -1.27617 -0.59012 -0.59012 -0.59012
Alpha virt. eigenvalues -- 0.49882 0.49882 0.49882 0.92675 2.56191
Alpha virt. eigenvalues -- 2.56191 2.56191 11.10513 13.76183 13.76183
Alpha virt. eigenvalues -- 13.76183 246.85905
Condensed to atoms (all electrons):
1
1 Ar 18.000000
Mulliken atomic charges:
1
1 Ar 0.000000
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 Ar 0.000000
Sum of Mulliken charges= 0.00000
Electronic spatial extent (au): <R**2>= 25.9566
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -11.6375 YY= -11.6375 ZZ= -11.6375
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.0000 YY= 0.0000 ZZ= 0.0000
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, 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 (field-independent basis, Debye-Ang**3):
XXXX= -10.6749 YYYY= -10.6749 ZZZZ= -10.6749 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -3.5583 XXZZ= -3.5583 YYZZ= -3.5583
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 0.000000000000D+00 E-N=-1.255039386613D+03 KE= 5.268003379818D+02
Symmetry AG KE= 3.659762468971D+02
Symmetry B1G KE= 0.000000000000D+00
Symmetry B2G KE= 0.000000000000D+00
Symmetry B3G KE= 0.000000000000D+00
Symmetry AU KE= 0.000000000000D+00
Symmetry B1U KE= 5.360803036159D+01
Symmetry B2U KE= 5.360803036159D+01
Symmetry B3U KE= 5.360803036159D+01
1\1\GINC-MEDUSA\SP\RHF\6-311G\Ar1\R-LUCCHESE\16-Mar-2010\0\\#HF/6-311G
SCF=tight 6D 10F Gfinput PUNCH=MO\\Argon Atom, 6-311G basis\\0,1\Ar,0
,0.,0.,0.\\Version=IA64L-G03RevE.01\State=1-A1G\HF=-526.8066262\RMSD=1
.650e-10\Thermal=0.\Dipole=0.,0.,0.\PG=OH [O(Ar1)]\\@
KNIGHT- SIRE, I'VE JUST RETURNED FROM THE FRONT
KING- HOW GOES THE BATTLE
KNIGHT- THE SITUATION IS QUITE FLUID
KING- WHAT DOES *THAT* MEAN
KNIGHT- WE'RE UP THE CREEK
THE WIZARD OF ID
Job cpu time: 0 days 0 hours 0 minutes 0.8 seconds.
File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 10 Scr= 1
Normal termination of Gaussian 03 at Tue Mar 16 23:13:18 2010.
(5D15.8)
1 Alpha MO OE=-0.11860839D+03
0.41047466D+00 0.65520473D+00 0.12159329D-01-0.12474453D-02 0.28433645D-03
-0.13437402D-03 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00
2 Alpha MO OE=-0.12320674D+02
-0.12311300D+00-0.33555878D+00 0.53045642D+00 0.58881677D+00 0.40782753D-01
-0.78326919D-02 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00
3 Alpha MO OE=-0.95704982D+01
0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.97314662D+00 0.00000000D+00 0.00000000D+00
0.18723245D+00 0.00000000D+00 0.00000000D+00 0.41740676D-01 0.00000000D+00
0.00000000D+00-0.35556198D-02 0.00000000D+00 0.00000000D+00 0.11172670D-02
0.00000000D+00
4 Alpha MO OE=-0.95704982D+01
0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.97314662D+00 0.00000000D+00 0.00000000D+00 0.18723245D+00
0.00000000D+00 0.00000000D+00 0.41740676D-01 0.00000000D+00 0.00000000D+00
-0.35556198D-02 0.00000000D+00 0.00000000D+00 0.11172670D-02 0.00000000D+00
0.00000000D+00
5 Alpha MO OE=-0.95704982D+01
0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00 0.97314662D+00 0.00000000D+00
0.00000000D+00 0.18723245D+00 0.00000000D+00 0.00000000D+00 0.41740676D-01
0.00000000D+00 0.00000000D+00-0.35556198D-02 0.00000000D+00 0.00000000D+00
0.11172670D-02
6 Alpha MO OE=-0.12761695D+01
0.38516994D-01 0.11274311D+00-0.23815873D+00-0.41350810D+00 0.65100315D+00
0.56298697D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00
7 Alpha MO OE=-0.59012426D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00-0.28491043D+00 0.00000000D+00
0.00000000D+00-0.40903373D-01 0.00000000D+00 0.00000000D+00 0.32246250D+00
0.00000000D+00 0.00000000D+00 0.55268562D+00 0.00000000D+00 0.00000000D+00
0.29002515D+00
8 Alpha MO OE=-0.59012426D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00-0.28491043D+00 0.00000000D+00 0.00000000D+00-0.40903373D-01
0.00000000D+00 0.00000000D+00 0.32246250D+00 0.00000000D+00 0.00000000D+00
0.55268562D+00 0.00000000D+00 0.00000000D+00 0.29002515D+00 0.00000000D+00
0.00000000D+00
9 Alpha MO OE=-0.59012426D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00-0.28491043D+00 0.00000000D+00 0.00000000D+00
-0.40903373D-01 0.00000000D+00 0.00000000D+00 0.32246250D+00 0.00000000D+00
0.00000000D+00 0.55268562D+00 0.00000000D+00 0.00000000D+00 0.29002515D+00
0.00000000D+00
10 Alpha MO OE= 0.49882372D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.14750743D+00 0.00000000D+00 0.00000000D+00-0.13432045D-01
0.00000000D+00 0.00000000D+00-0.17506484D-01 0.00000000D+00 0.00000000D+00
-0.11179549D+01 0.00000000D+00 0.00000000D+00 0.14188066D+01 0.00000000D+00
0.00000000D+00
11 Alpha MO OE= 0.49882372D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.14750743D+00 0.00000000D+00 0.00000000D+00
-0.13432045D-01 0.00000000D+00 0.00000000D+00-0.17506484D-01 0.00000000D+00
0.00000000D+00-0.11179549D+01 0.00000000D+00 0.00000000D+00 0.14188066D+01
0.00000000D+00
12 Alpha MO OE= 0.49882372D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00 0.14750743D+00 0.00000000D+00
0.00000000D+00-0.13432045D-01 0.00000000D+00 0.00000000D+00-0.17506484D-01
0.00000000D+00 0.00000000D+00-0.11179549D+01 0.00000000D+00 0.00000000D+00
0.14188066D+01
13 Alpha MO OE= 0.92675038D+00
0.35312485D-01 0.97575941D-01-0.15617892D+00-0.66928262D+00 0.22988010D+01
-0.18849079D+01 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00
14 Alpha MO OE= 0.25619066D+01
0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.55766716D+00 0.00000000D+00 0.00000000D+00 0.22218949D+00
0.00000000D+00 0.00000000D+00-0.20537838D+01 0.00000000D+00 0.00000000D+00
0.21483772D+01 0.00000000D+00 0.00000000D+00-0.79878597D+00 0.00000000D+00
0.00000000D+00
15 Alpha MO OE= 0.25619066D+01
0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00 0.55766716D+00 0.00000000D+00
0.00000000D+00 0.22218949D+00 0.00000000D+00 0.00000000D+00-0.20537838D+01
0.00000000D+00 0.00000000D+00 0.21483772D+01 0.00000000D+00 0.00000000D+00
-0.79878597D+00
16 Alpha MO OE= 0.25619066D+01
0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.55766716D+00 0.00000000D+00 0.00000000D+00
0.22218949D+00 0.00000000D+00 0.00000000D+00-0.20537838D+01 0.00000000D+00
0.00000000D+00 0.21483772D+01 0.00000000D+00 0.00000000D+00-0.79878597D+00
0.00000000D+00
17 Alpha MO OE= 0.11105134D+02
0.11491415D+00 0.47807862D+00-0.26818974D+01 0.31313561D+01-0.16266466D+01
0.67433561D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00
18 Alpha MO OE= 0.13761825D+02
0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00-0.62050785D+00 0.00000000D+00
0.00000000D+00-0.19961624D+01 0.00000000D+00 0.00000000D+00 0.25075681D+01
0.00000000D+00 0.00000000D+00-0.13139483D+01 0.00000000D+00 0.00000000D+00
0.40320691D+00
19 Alpha MO OE= 0.13761825D+02
0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00-0.62050785D+00 0.00000000D+00 0.00000000D+00-0.19961624D+01
0.00000000D+00 0.00000000D+00 0.25075681D+01 0.00000000D+00 0.00000000D+00
-0.13139483D+01 0.00000000D+00 0.00000000D+00 0.40320691D+00 0.00000000D+00
0.00000000D+00
20 Alpha MO OE= 0.13761825D+02
0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00-0.62050785D+00 0.00000000D+00 0.00000000D+00
-0.19961624D+01 0.00000000D+00 0.00000000D+00 0.25075681D+01 0.00000000D+00
0.00000000D+00-0.13139483D+01 0.00000000D+00 0.00000000D+00 0.40320691D+00
0.00000000D+00
21 Alpha MO OE= 0.24685905D+03
-0.15503226D+01 0.19236698D+01-0.14565676D+01 0.97783315D+00-0.36696352D+00
0.14843013D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00
Tue Mar 16 23:13:18 CDT 2010