Initial command:
/chmsoft/g03/arch/athlonxp/l1.exe /scratch/361464.1.cci10.M/Gau-25442.inp -scrdir=/scratch/361464.1.cci10.M/
Entering Link 1 = /chmsoft/g03/arch/athlonxp/l1.exe PID= 25443.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003, 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 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 03, Revision B.05,
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 03: x86-Linux-G03RevB.05 8-Nov-2003
1-Feb-2006
**********************************************
%chk=sodio.chk
------------
#MP4/cc-pVQZ
------------
1/38=1/1;
2/17=6,18=5,40=1/2;
3/5=16,6=2,11=9,16=1,25=1,30=1/1,2,3;
4//1;
5/5=2,38=5/2;
8/6=4,9=120000,10=1/1,4;
9/5=5/13;
6/7=2,8=2,9=2,10=2/1;
99/5=1,9=1/99;
--------
EI Sodio
--------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 2
Na 0. 0. 0.
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 11 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Stoichiometry Na(2)
Framework group OH[O(Na)]
Deg. of freedom 0
Full point group OH NOp 48
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 11 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Standard basis: CC-pVQZ (5D, 7F)
There are 15 symmetry adapted basis functions of AG symmetry.
There are 5 symmetry adapted basis functions of B1G symmetry.
There are 5 symmetry adapted basis functions of B2G symmetry.
There are 5 symmetry adapted basis functions of B3G symmetry.
There are 2 symmetry adapted basis functions of AU symmetry.
There are 9 symmetry adapted basis functions of B1U symmetry.
There are 9 symmetry adapted basis functions of B2U symmetry.
There are 9 symmetry adapted basis functions of B3U symmetry.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
59 basis functions, 167 primitive gaussians, 74 cartesian basis functions
6 alpha electrons 5 beta electrons
nuclear repulsion energy 0.0000000000 Hartrees.
NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 Big=F
One-electron integrals computed using PRISM.
NBasis= 59 RedAO= T NBF= 15 5 5 5 2 9 9 9
NBsUse= 59 1.00D-06 NBFU= 15 5 5 5 2 9 9 9
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.34D-02 ExpMax= 1.22D+06 ExpMxC= 5.42D+02 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
Initial guess orbital symmetries:
Alpha Orbitals:
Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G)
Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G)
(T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U)
(T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U)
(A2U) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG)
(EG) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (T2G)
(T2G) (T2G) (EG) (EG) (A1G) (T2U) (T2U) (T2U)
(A2U) (T1U) (T1U) (T1U) (A1G)
Beta Orbitals:
Occupied (A1G) (A1G) (T1U) (T1U) (T1U)
Virtual (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U)
(T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U)
(T1U) (T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U)
(T2U) (A2U) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G)
(EG) (EG) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G)
(T2G) (T2G) (T2G) (EG) (EG) (A1G) (T2U) (T2U)
(T2U) (A2U) (T1U) (T1U) (T1U) (A1G)
The electronic state of the initial guess is 2-A1G.
<S**2> of initial guess= 0.7500
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.
SCF Done: E(UHF) = -161.858717754 A.U. after 9 cycles
Convg = 0.3755D-08 -V/T = 2.0000
S**2 = 0.7501
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7501, after 0.7500
ExpMin= 1.34D-02 ExpMax= 1.22D+06 ExpMxC= 5.42D+02 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
Range of M.O.s used for correlation: 6 59
NBasis= 59 NAE= 6 NBE= 5 NFC= 5 NFV= 0
NROrb= 54 NOA= 1 NOB= 0 NVA= 53 NVB= 54
*** There is no correlation energy for this system ***
**** Warning!!: The largest alpha MO coefficient is 0.11351493D+02
**** Warning!!: The largest beta MO coefficient is 0.11331148D+02
Direct transformation and sort for antisymmetrization.
JobTyp= 1 Pass 1: I= 1 to 1.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00
alpha-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
ANorm= 0.1000000000D+01
E2= 0.0000000000D+00 EUMP2= -0.16185871775397D+03
Would need an additional 3666413 words for in-memory AO integral storage.
MP4(D)= 0.00000000D+00
MP4(S)= 0.00000000D+00
MP4(R+Q)= 0.00000000D+00
Time for triples= 0.00 seconds.
MP4(T)= 0.00000000D+00
E3= 0.00000000D+00 EUMP3= -0.16185871775D+03
E4(DQ)= 0.00000000D+00 UMP4(DQ)= -0.16185871775D+03
E4(SDQ)= 0.00000000D+00 UMP4(SDQ)= -0.16185871775D+03
E4(SDTQ)= 0.00000000D+00 UMP4(SDTQ)= -0.16185871775D+03
Largest amplitude= 0.00D+00
S**2, projected HF & approx projected MPn energies after annihilation of
unwanted spin states (see manual for definitions):
spins (S**2,0) (S**2,1) PUHF PMP2 PMP3 PMP4
annihilated
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Alpha Orbitals:
Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G)
Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG)
(EG) (T2G) (T2G) (T2G) (A1G) (T1U) (T1U) (T1U)
(EG) (T2G) (T2G) (T2G) (EG) (?A) (?A) (?A) (?A)
(?A) (?A) (A2U) (T2G) (T2G) (T2G) (EG) (EG) (T1U)
(T1U) (T1U) (?B) (?B) (?B) (?B) (T2G) (?B) (T2G)
(?B) (T2G) (?A) (?A) (?A) (A2U) (?A) (?A) (?A)
(A1G)
Beta Orbitals:
Occupied (A1G) (A1G) (T1U) (T1U) (T1U)
Virtual (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U)
(EG) (EG) (T2G) (T2G) (T2G) (A1G) (T1U) (T1U)
(T1U) (EG) (EG) (T2G) (T2G) (T2G) (?A) (?A) (?A)
(?A) (?A) (?A) (A2U) (EG) (EG) (T2G) (T2G) (T2G)
(T2G) (T1G) (T1G) (T1G) (T2G) (T2G) (T2G) (T2G)
(T2G) (T1U) (T1U) (T1U) (?A) (?A) (?A) (?A) (?A)
(?A) (A2U) (A1G)
The electronic state is 2-A1G.
Alpha occ. eigenvalues -- -40.47992 -2.80052 -1.51914 -1.51914 -1.51914
Alpha occ. eigenvalues -- -0.18219
Alpha virt. eigenvalues -- 0.01682 0.01682 0.01682 0.04313 0.06848
Alpha virt. eigenvalues -- 0.06848 0.06848 0.12026 0.12026 0.12026
Alpha virt. eigenvalues -- 0.12026 0.12026 0.22425 0.23755 0.23755
Alpha virt. eigenvalues -- 0.23755 0.34449 0.34449 0.34449 0.34449
Alpha virt. eigenvalues -- 0.34449 0.38422 0.38422 0.38422 0.38422
Alpha virt. eigenvalues -- 0.38422 0.38422 0.38422 0.76212 0.76212
Alpha virt. eigenvalues -- 0.76212 0.76212 0.76212 0.88808 0.88808
Alpha virt. eigenvalues -- 0.88808 0.89128 0.89128 0.89128 0.89128
Alpha virt. eigenvalues -- 0.89128 0.89128 0.89128 0.89128 0.89128
Alpha virt. eigenvalues -- 1.03075 1.03075 1.03075 1.03075 1.03075
Alpha virt. eigenvalues -- 1.03075 1.03075 1.95675
Beta occ. eigenvalues -- -40.47724 -2.79351 -1.51702 -1.51702 -1.51702
Beta virt. eigenvalues -- 0.00991 0.02682 0.02682 0.02682 0.06887
Beta virt. eigenvalues -- 0.09284 0.09284 0.09284 0.12963 0.12963
Beta virt. eigenvalues -- 0.12963 0.12963 0.12963 0.25311 0.26065
Beta virt. eigenvalues -- 0.26065 0.26065 0.35993 0.35993 0.35993
Beta virt. eigenvalues -- 0.35993 0.35993 0.39447 0.39447 0.39447
Beta virt. eigenvalues -- 0.39447 0.39447 0.39447 0.39447 0.77296
Beta virt. eigenvalues -- 0.77296 0.77296 0.77296 0.77296 0.90030
Beta virt. eigenvalues -- 0.90030 0.90030 0.90030 0.90030 0.90030
Beta virt. eigenvalues -- 0.90030 0.90030 0.90030 0.90033 0.90033
Beta virt. eigenvalues -- 0.90033 1.04084 1.04084 1.04084 1.04084
Beta virt. eigenvalues -- 1.04084 1.04084 1.04084 1.97036
Condensed to atoms (all electrons):
1
1 Na 11.000000
Mulliken atomic charges:
1
1 Na 0.000000
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 Na 0.000000
Sum of Mulliken charges= 0.00000
Atomic-Atomic Spin Densities.
1
1 Na 1.000000
Mulliken atomic spin densities:
1
1 Na 1.000000
Sum of Mulliken spin densities= 1.00000
Electronic spatial extent (au): <R**2>= 27.1411
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= -12.1686 YY= -12.1686 ZZ= -12.1686
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= -57.2140 YYYY= -57.2140 ZZZZ= -57.2140 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -19.0713 XXZZ= -19.0713 YYZZ= -19.0713
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 0.000000000000D+00 E-N=-3.897333223985D+02 KE= 1.618577422173D+02
Symmetry AG KE= 1.265036680535D+02
Symmetry B1G KE= 8.719423413543D-61
Symmetry B2G KE= 7.840156803935D-61
Symmetry B3G KE= 1.022117403238D-60
Symmetry AU KE= 2.145236951709D-62
Symmetry B1U KE= 1.178469138793D+01
Symmetry B2U KE= 1.178469138793D+01
Symmetry B3U KE= 1.178469138793D+01
1\1\GINC-CCI10\SP\UMP4SDTQ-FC\CC-pVQZ\Na1(2)\FPRA05\01-Feb-2006\0\\#MP
4/CC-PVQZ\\EI Sodio\\0,2\Na,0,0.,0.,0.\\Version=x86-Linux-G03RevB.05\S
tate=2-A1G\HF=-161.8587178\MP2=-161.8587178\MP3=-161.8587178\MP4D=-161
.8587178\MP4DQ=-161.8587178\MP4SDQ=-161.8587178\MP4SDTQ=-161.8587178\S
2=0.750056\S2-1=0.\S2A=0.75\RMSD=3.755e-09\PG=OH [O(Na1)]\\@
SEE YOU NOW,
YOUR BAIT OF FALSEHOOD TAKES THIS CARP OF TRUTH.
AND THUS DO WE OF WISDOM AND OF REACH...
BY INDIRECTIONS FIND DIRECTIONS OUT. -- HAMLET, II, 1
Job cpu time: 0 days 0 hours 0 minutes 55.2 seconds.
File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 7 Scr= 1
Normal termination of Gaussian 03 at Wed Feb 1 16:08:31 2006.