Entering Gaussian System, Link 0=g03
Initial command:
/usr/local/g03/g03/l1.exe /tmp/rrl581a/Gau-1872614.inp -scrdir=/tmp/rrl581a/
Entering Link 1 = /usr/local/g03/g03/l1.exe PID= 1876161.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, 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 C.02,
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., Wallingford CT, 2004.
******************************************
Gaussian 03: SGI64-G03RevC.02 12-Jun-2004
30-May-2005
******************************************
-----------------------------------------
#HF/D95 6D 10F scf=tight Gfinput PUNCH=MO
-----------------------------------------
1/38=1/1;
2/17=6,18=5,40=1/2;
3/5=8,8=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;
----
C2H6
----
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C1
C2 C1 RCC
H3 C1 RCH C2 ACCH
H4 C1 RCH C2 ACCH H3 120. 0
H5 C1 RCH C2 ACCH H3 -120. 0
H6 C2 RCH C1 ACCH H3 180. 0
H7 C2 RCH C1 ACCH H6 120. 0
H8 C2 RCH C1 ACCH H6 -120. 0
Variables:
RCH 1.107
RCC 1.536
ACCH 111.2
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.000000
2 6 0 0.000000 0.000000 1.536000
3 1 0 1.032082 0.000000 -0.400318
4 1 0 -0.516041 -0.893810 -0.400318
5 1 0 -0.516041 0.893810 -0.400318
6 1 0 -1.032082 0.000000 1.936318
7 1 0 0.516041 -0.893810 1.936318
8 1 0 0.516041 0.893810 1.936318
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.536000 0.000000
3 H 1.107000 2.194202 0.000000
4 H 1.107000 2.194202 1.787619 0.000000
5 H 1.107000 2.194202 1.787619 1.787619 0.000000
6 H 2.194202 1.107000 3.117795 2.554421 2.554421
7 H 2.194202 1.107000 2.554421 2.554421 3.117795
8 H 2.194202 1.107000 2.554421 3.117795 2.554421
6 7 8
6 H 0.000000
7 H 1.787619 0.000000
8 H 1.787619 1.787619 0.000000
Stoichiometry C2H6
Framework group D3D[C3(C.C),3SGD(H2)]
Deg. of freedom 3
Full point group D3D NOp 12
Largest Abelian subgroup C2H NOp 4
Largest concise Abelian subgroup C2H NOp 4
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.768000
2 6 0 0.000000 0.000000 -0.768000
3 1 0 0.000000 1.032082 1.168318
4 1 0 -0.893810 -0.516041 1.168318
5 1 0 0.893810 -0.516041 1.168318
6 1 0 0.000000 -1.032082 -1.168318
7 1 0 -0.893810 0.516041 -1.168318
8 1 0 0.893810 0.516041 -1.168318
---------------------------------------------------------------------
Rotational constants (GHZ): 78.4606711 19.7180624 19.7180624
Standard basis: D95 (6D, 10F)
AO basis set in the form of general basis input:
1 0
S 6 1.00 0.000000000000
0.4232610000D+04 0.2029000503D-02
0.6348820000D+03 0.1553500385D-01
0.1460970000D+03 0.7541101870D-01
0.4249740000D+02 0.2571210638D+00
0.1418920000D+02 0.5965551480D+00
0.1966600000D+01 0.2425170602D+00
S 1 1.00 0.000000000000
0.5147700000D+01 0.1000000000D+01
S 1 1.00 0.000000000000
0.4962000000D+00 0.1000000000D+01
S 1 1.00 0.000000000000
0.1533000000D+00 0.1000000000D+01
P 4 1.00 0.000000000000
0.1815570000D+02 0.1853400257D-01
0.3986400000D+01 0.1154420160D+00
0.1142900000D+01 0.3862060535D+00
0.3594000000D+00 0.6400890887D+00
P 1 1.00 0.000000000000
0.1146000000D+00 0.1000000000D+01
****
2 0
S 6 1.00 0.000000000000
0.4232610000D+04 0.2029000503D-02
0.6348820000D+03 0.1553500385D-01
0.1460970000D+03 0.7541101870D-01
0.4249740000D+02 0.2571210638D+00
0.1418920000D+02 0.5965551480D+00
0.1966600000D+01 0.2425170602D+00
S 1 1.00 0.000000000000
0.5147700000D+01 0.1000000000D+01
S 1 1.00 0.000000000000
0.4962000000D+00 0.1000000000D+01
S 1 1.00 0.000000000000
0.1533000000D+00 0.1000000000D+01
P 4 1.00 0.000000000000
0.1815570000D+02 0.1853400257D-01
0.3986400000D+01 0.1154420160D+00
0.1142900000D+01 0.3862060535D+00
0.3594000000D+00 0.6400890887D+00
P 1 1.00 0.000000000000
0.1146000000D+00 0.1000000000D+01
****
3 0
S 3 1.00 0.000000000000
0.1924060000D+02 0.3282807697D-01
0.2899200000D+01 0.2312085421D+00
0.6534000000D+00 0.8172399161D+00
S 1 1.00 0.000000000000
0.1776000000D+00 0.1000000000D+01
****
4 0
S 3 1.00 0.000000000000
0.1924060000D+02 0.3282807697D-01
0.2899200000D+01 0.2312085421D+00
0.6534000000D+00 0.8172399161D+00
S 1 1.00 0.000000000000
0.1776000000D+00 0.1000000000D+01
****
5 0
S 3 1.00 0.000000000000
0.1924060000D+02 0.3282807697D-01
0.2899200000D+01 0.2312085421D+00
0.6534000000D+00 0.8172399161D+00
S 1 1.00 0.000000000000
0.1776000000D+00 0.1000000000D+01
****
6 0
S 3 1.00 0.000000000000
0.1924060000D+02 0.3282807697D-01
0.2899200000D+01 0.2312085421D+00
0.6534000000D+00 0.8172399161D+00
S 1 1.00 0.000000000000
0.1776000000D+00 0.1000000000D+01
****
7 0
S 3 1.00 0.000000000000
0.1924060000D+02 0.3282807697D-01
0.2899200000D+01 0.2312085421D+00
0.6534000000D+00 0.8172399161D+00
S 1 1.00 0.000000000000
0.1776000000D+00 0.1000000000D+01
****
8 0
S 3 1.00 0.000000000000
0.1924060000D+02 0.3282807697D-01
0.2899200000D+01 0.2312085421D+00
0.6534000000D+00 0.8172399161D+00
S 1 1.00 0.000000000000
0.1776000000D+00 0.1000000000D+01
****
There are 12 symmetry adapted basis functions of AG symmetry.
There are 4 symmetry adapted basis functions of BG symmetry.
There are 4 symmetry adapted basis functions of AU symmetry.
There are 12 symmetry adapted basis functions of BU symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
32 basis functions, 72 primitive gaussians, 32 cartesian basis functions
9 alpha electrons 9 beta electrons
nuclear repulsion energy 41.8220425700 Hartrees.
NAtoms= 8 NActive= 8 NUniq= 2 SFac= 5.66D+00 NAtFMM= 60 Big=F
One-electron integrals computed using PRISM.
NBasis= 32 RedAO= T NBF= 12 4 4 12
NBsUse= 32 1.00D-06 NBFU= 12 4 4 12
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.15D-01 ExpMax= 4.23D+03 ExpMxC= 6.35D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Initial guess orbital symmetries:
Occupied (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG)
Virtual (A2U) (A1G) (EU) (EU) (EG) (EG) (A2U) (A1G) (EU)
(EU) (EG) (EG) (A2U) (A1G) (A2U) (A1G) (EG) (EG)
(EU) (EU) (A2U) (A1G) (A2U)
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= 979082.
SCF Done: E(RHF) = -79.2045267480 A.U. after 9 cycles
Convg = 0.5838D-08 -V/T = 2.0015
S**2 = 0.0000
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG)
Virtual (A2U) (A1G) (EG) (EG) (EU) (EU) (A2U) (A1G) (EU)
(EU) (EG) (EG) (A2U) (A1G) (A2U) (A1G) (EU) (EU)
(EG) (EG) (A2U) (A1G) (A2U)
The electronic state is 1-A1G.
Alpha occ. eigenvalues -- -11.22122 -11.22065 -1.01462 -0.83756 -0.59169
Alpha occ. eigenvalues -- -0.59169 -0.50572 -0.47963 -0.47963
Alpha virt. eigenvalues -- 0.24925 0.27087 0.32095 0.32095 0.36035
Alpha virt. eigenvalues -- 0.36035 0.39212 0.45182 0.46694 0.46694
Alpha virt. eigenvalues -- 0.52041 0.52041 0.74748 1.09024 1.17554
Alpha virt. eigenvalues -- 1.29048 1.37584 1.37584 1.41076 1.41076
Alpha virt. eigenvalues -- 1.56170 23.92266 24.03793
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 5.240985 0.261312 0.381789 0.381789 0.381789 -0.046272
2 C 0.261312 5.240985 -0.046272 -0.046272 -0.046272 0.381789
3 H 0.381789 -0.046272 0.547894 -0.026084 -0.026084 0.003146
4 H 0.381789 -0.046272 -0.026084 0.547894 -0.026084 -0.002002
5 H 0.381789 -0.046272 -0.026084 -0.026084 0.547894 -0.002002
6 H -0.046272 0.381789 0.003146 -0.002002 -0.002002 0.547894
7 H -0.046272 0.381789 -0.002002 -0.002002 0.003146 -0.026084
8 H -0.046272 0.381789 -0.002002 0.003146 -0.002002 -0.026084
7 8
1 C -0.046272 -0.046272
2 C 0.381789 0.381789
3 H -0.002002 -0.002002
4 H -0.002002 0.003146
5 H 0.003146 -0.002002
6 H -0.026084 -0.026084
7 H 0.547894 -0.026084
8 H -0.026084 0.547894
Mulliken atomic charges:
1
1 C -0.508848
2 C -0.508848
3 H 0.169616
4 H 0.169616
5 H 0.169616
6 H 0.169616
7 H 0.169616
8 H 0.169616
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 C 0.000000
2 C 0.000000
3 H 0.000000
4 H 0.000000
5 H 0.000000
6 H 0.000000
7 H 0.000000
8 H 0.000000
Sum of Mulliken charges= 0.00000
Electronic spatial extent (au): <R**2>= 111.3367
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= -15.0311 YY= -15.0311 ZZ= -15.6577
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.2089 YY= 0.2089 ZZ= -0.4177
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= -29.3874 YYYY= -29.3874 ZZZZ= -95.5418 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 1.3281 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -9.7958 XXZZ= -19.6713 YYZZ= -19.6713
XXYZ= -1.3281 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 4.182204256996D+01 E-N=-2.672527462701D+02 KE= 7.908444758393D+01
Symmetry AG KE= 3.900236778953D+01
Symmetry BG KE= 2.034433624622D+00
Symmetry AU KE= 1.761602112175D+00
Symmetry BU KE= 3.628604405760D+01
1\1\GINC-TITAN\SP\RHF\D95\C2H6\RRL581A\30-May-2005\0\\#HF/D95 6D 10F S
CF=TIGHT GFINPUT PUNCH=MO\\C2H6\\0,1\C\C,1,1.536\H,1,1.107,2,111.2\H,1
,1.107,2,111.2,3,120.,0\H,1,1.107,2,111.2,3,-120.,0\H,2,1.107,1,111.2,
3,180.,0\H,2,1.107,1,111.2,6,120.,0\H,2,1.107,1,111.2,6,-120.,0\\Versi
on=SGI64-G03RevC.02\State=1-A1G\HF=-79.2045267\RMSD=5.838e-09\Dipole=0
.,0.,0.\PG=D03D [C3(C1.C1),3SGD(H2)]\\@
Until you make peace with who you are,
you'll never be content with what you have.
-- Doris Mortman
Job cpu time: 0 days 0 hours 0 minutes 7.9 seconds.
File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 10 Scr= 1
Normal termination of Gaussian 03 at Mon May 30 21:14:34 2005.
(5D15.8)
1 Alpha MO OE=-0.11221219D+02
0.42487182D+00 0.30924424D+00 0.35737412D-02-0.58079900D-03 0.00000000D+00
0.10618369D-15-0.27279194D-03 0.00000000D+00 0.44678732D-15-0.21907675D-04
0.42487182D+00 0.30924424D+00 0.35737412D-02-0.58079900D-03 0.00000000D+00
-0.10618369D-15 0.27279194D-03 0.00000000D+00-0.44678732D-15 0.21907675D-04
0.28473458D-03 0.16964873D-03 0.28473458D-03 0.16964873D-03 0.28473458D-03
0.16964873D-03 0.28473458D-03 0.16964873D-03 0.28473458D-03 0.16964873D-03
0.28473458D-03 0.16964873D-03
2 Alpha MO OE=-0.11220649D+02
0.42494938D+00 0.30935990D+00 0.32790118D-02-0.99128190D-03 0.00000000D+00
0.41520166D-15 0.21378172D-03 0.00000000D+00 0.15128679D-14 0.19560054D-03
-0.42494938D+00-0.30935990D+00-0.32790118D-02 0.99128190D-03 0.00000000D+00
0.41520166D-15 0.21378172D-03 0.00000000D+00 0.15128679D-14 0.19560054D-03
0.33510399D-03 0.10242767D-03 0.33510399D-03 0.10242767D-03 0.33510399D-03
0.10242767D-03-0.33510399D-03-0.10242767D-03-0.33510399D-03-0.10242767D-03
-0.33510399D-03-0.10242767D-03
3 Alpha MO OE=-0.10146248D+01
-0.89305744D-01-0.12012287D+00 0.31846861D+00 0.26021307D+00 0.00000000D+00
-0.89314597D-15-0.62908044D-01 0.00000000D+00 0.18727413D-13 0.13093984D-01
-0.89305744D-01-0.12012287D+00 0.31846861D+00 0.26021307D+00 0.00000000D+00
0.89314597D-15 0.62908044D-01 0.00000000D+00-0.18727413D-13-0.13093984D-01
0.84317646D-01 0.42993565D-02 0.84317646D-01 0.42993565D-02 0.84317646D-01
0.42993565D-02 0.84317646D-01 0.42993565D-02 0.84317646D-01 0.42993565D-02
0.84317646D-01 0.42993565D-02
4 Alpha MO OE=-0.83755774D+00
-0.77683003D-01-0.10496832D+00 0.27591853D+00 0.33046431D+00 0.00000000D+00
-0.16246708D-14 0.14570358D+00 0.00000000D+00 0.67817081D-14-0.39628502D-02
0.77683003D-01 0.10496832D+00-0.27591853D+00-0.33046431D+00 0.00000000D+00
-0.16246708D-14 0.14570358D+00 0.00000000D+00 0.67817081D-14-0.39628502D-02
0.11408189D+00 0.37248902D-01 0.11408189D+00 0.37248902D-01 0.11408189D+00
0.37248902D-01-0.11408189D+00-0.37248902D-01-0.11408189D+00-0.37248902D-01
-0.11408189D+00-0.37248902D-01
5 Alpha MO OE=-0.59169435D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.36656921D+00
0.00000000D+00 0.00000000D+00 0.81632587D-01 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.36656921D+00
0.00000000D+00 0.00000000D+00 0.81632587D-01 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00-0.15393236D+00-0.11320867D+00 0.15393236D+00
0.11320867D+00 0.00000000D+00 0.00000000D+00-0.15393236D+00-0.11320867D+00
0.15393236D+00 0.11320867D+00
6 Alpha MO OE=-0.59169435D+00
-0.56806024D-15-0.10818659D-14 0.88955109D-14-0.34363377D-13 0.00000000D+00
0.36656921D+00 0.23547501D-14 0.00000000D+00 0.81632587D-01 0.11162025D-13
0.56806024D-15 0.10818659D-14-0.88955109D-14 0.34363377D-13 0.00000000D+00
0.36656921D+00 0.23547501D-14 0.00000000D+00 0.81632587D-01 0.11162025D-13
0.17774578D+00 0.13072211D+00-0.88872892D-01-0.65361054D-01-0.88872892D-01
-0.65361054D-01-0.17774578D+00-0.13072211D+00 0.88872892D-01 0.65361054D-01
0.88872892D-01 0.65361054D-01
7 Alpha MO OE=-0.50572152D+00
0.10398784D-01 0.14597812D-01-0.42430018D-01-0.44286063D-01 0.00000000D+00
-0.11467955D-13 0.47855179D+00 0.00000000D+00 0.35939924D-14 0.11068531D+00
0.10398784D-01 0.14597812D-01-0.42430018D-01-0.44286063D-01 0.00000000D+00
0.11467955D-13-0.47855179D+00 0.00000000D+00-0.35939924D-14-0.11068531D+00
0.78911244D-01 0.87446478D-01 0.78911244D-01 0.87446478D-01 0.78911244D-01
0.87446478D-01 0.78911244D-01 0.87446478D-01 0.78911244D-01 0.87446478D-01
0.78911244D-01 0.87446478D-01
8 Alpha MO OE=-0.47962946D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.36763706D+00
0.00000000D+00 0.00000000D+00 0.10799140D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00-0.36763706D+00
0.00000000D+00 0.00000000D+00-0.10799140D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00-0.18232827D+00-0.17388834D+00 0.18232827D+00
0.17388834D+00 0.00000000D+00 0.00000000D+00 0.18232827D+00 0.17388834D+00
-0.18232827D+00-0.17388834D+00
9 Alpha MO OE=-0.47962946D+00
0.39258469D-16-0.14363399D-15 0.50956567D-14-0.29466890D-13 0.00000000D+00
0.36763706D+00 0.14427895D-13 0.00000000D+00 0.10799140D+00-0.61874587D-14
0.39258469D-16-0.14363399D-15 0.50956567D-14-0.29466890D-13 0.00000000D+00
-0.36763706D+00-0.14427895D-13 0.00000000D+00-0.10799140D+00 0.61874587D-14
0.21053455D+00 0.20078896D+00-0.10526728D+00-0.10039448D+00-0.10526728D+00
-0.10039448D+00 0.21053455D+00 0.20078896D+00-0.10526728D+00-0.10039448D+00
-0.10526728D+00-0.10039448D+00
10 Alpha MO OE= 0.24924533D+00
-0.49037860D-01-0.64093579D-01 0.28491902D-01 0.23845989D+01 0.00000000D+00
0.88543699D-13-0.49143361D-01 0.00000000D+00 0.60350480D-12-0.15490947D+01
0.49037860D-01 0.64093579D-01-0.28491902D-01-0.23845989D+01 0.00000000D+00
0.88543699D-13-0.49143361D-01 0.00000000D+00 0.60350480D-12-0.15490947D+01
0.34376921D-02-0.14700724D+00 0.34376921D-02-0.14700724D+00 0.34376921D-02
-0.14700724D+00-0.34376921D-02 0.14700724D+00-0.34376921D-02 0.14700724D+00
-0.34376921D-02 0.14700724D+00
11 Alpha MO OE= 0.27086963D+00
-0.47586561D-01-0.65734167D-01 0.13136068D+00 0.18810008D+01 0.00000000D+00
0.85395754D-13 0.94760481D-01 0.00000000D+00 0.14895020D-11 0.82582109D+00
-0.47586561D-01-0.65734167D-01 0.13136068D+00 0.18810008D+01 0.00000000D+00
-0.85395754D-13-0.94760481D-01 0.00000000D+00-0.14895020D-11-0.82582109D+00
0.23924446D-02-0.90522057D+00 0.23924446D-02-0.90522057D+00 0.23924446D-02
-0.90522057D+00 0.23924446D-02-0.90522057D+00 0.23924446D-02-0.90522057D+00
0.23924446D-02-0.90522057D+00
12 Alpha MO OE= 0.32094523D+00
0.35374153D-13 0.50819732D-13-0.15783772D-12-0.10262181D-11 0.00000000D+00
0.10994252D+00-0.92232291D-13 0.00000000D+00 0.24277306D+01-0.43057425D-12
0.35374153D-13 0.50819732D-13-0.15783772D-12-0.10262181D-11 0.00000000D+00
-0.10994252D+00 0.92232291D-13 0.00000000D+00-0.24277306D+01 0.43057425D-12
-0.32679277D-01-0.16068605D+01 0.16339639D-01 0.80343027D+00 0.16339639D-01
0.80343027D+00-0.32679277D-01-0.16068605D+01 0.16339639D-01 0.80343027D+00
0.16339639D-01 0.80343027D+00
13 Alpha MO OE= 0.32094523D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.10994252D+00
0.00000000D+00 0.00000000D+00 0.24277306D+01 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00-0.10994252D+00
0.00000000D+00 0.00000000D+00-0.24277306D+01 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.28301084D-01 0.13915820D+01-0.28301084D-01
-0.13915820D+01 0.00000000D+00 0.00000000D+00-0.28301084D-01-0.13915820D+01
0.28301084D-01 0.13915820D+01
14 Alpha MO OE= 0.36035287D+00
-0.22508300D-13-0.35639047D-13 0.21273719D-12-0.28691515D-12 0.00000000D+00
-0.19129762D+00-0.13023718D-12 0.00000000D+00-0.11583326D+01-0.12563705D-11
0.22508300D-13 0.35639047D-13-0.21273719D-12 0.28691515D-12 0.00000000D+00
-0.19129762D+00-0.13023718D-12 0.00000000D+00-0.11583326D+01-0.12563705D-11
0.11418039D+00 0.14422854D+01-0.57090193D-01-0.72114272D+00-0.57090193D-01
-0.72114272D+00-0.11418039D+00-0.14422854D+01 0.57090193D-01 0.72114272D+00
0.57090193D-01 0.72114272D+00
15 Alpha MO OE= 0.36035287D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.19129762D+00
0.00000000D+00 0.00000000D+00 0.11583326D+01 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.19129762D+00
0.00000000D+00 0.00000000D+00 0.11583326D+01 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.98883115D-01 0.12490558D+01-0.98883115D-01
-0.12490558D+01 0.00000000D+00 0.00000000D+00 0.98883115D-01 0.12490558D+01
-0.98883115D-01-0.12490558D+01
16 Alpha MO OE= 0.39212465D+00
-0.25546802D-01-0.33756630D-01-0.58108363D-02 0.17774428D+01 0.00000000D+00
-0.14370831D-12 0.27663172D+00 0.00000000D+00-0.48751751D-12 0.12697415D+01
0.25546802D-01 0.33756630D-01 0.58108363D-02-0.17774428D+01 0.00000000D+00
-0.14370831D-12 0.27663172D+00 0.00000000D+00-0.48751751D-12 0.12697415D+01
-0.34844714D-01-0.12557376D+01-0.34844714D-01-0.12557376D+01-0.34844714D-01
-0.12557376D+01 0.34844714D-01 0.12557376D+01 0.34844714D-01 0.12557376D+01
0.34844714D-01 0.12557376D+01
17 Alpha MO OE= 0.45182075D+00
0.25680303D-01 0.38604539D-01-0.17345577D+00 0.13682395D+00 0.00000000D+00
0.11736946D-13-0.54226723D+00 0.00000000D+00-0.19273624D-12 0.86437042D+00
0.25680303D-01 0.38604539D-01-0.17345577D+00 0.13682395D+00 0.00000000D+00
-0.11736946D-13 0.54226723D+00 0.00000000D+00 0.19273624D-12-0.86437042D+00
-0.72520032D-01 0.17479835D+00-0.72520032D-01 0.17479835D+00-0.72520032D-01
0.17479835D+00-0.72520032D-01 0.17479835D+00-0.72520032D-01 0.17479835D+00
-0.72520032D-01 0.17479835D+00
18 Alpha MO OE= 0.46693664D+00
0.33720861D-15 0.89703283D-15-0.15968198D-13 0.10271829D-12 0.00000000D+00
0.65879029D+00 0.28416408D-13 0.00000000D+00-0.57625424D+00 0.10301248D-12
-0.33720861D-15-0.89703283D-15 0.15968198D-13-0.10271829D-12 0.00000000D+00
0.65879029D+00 0.28416408D-13 0.00000000D+00-0.57625424D+00 0.10301248D-12
0.76917188D-01-0.12273053D+00-0.38458594D-01 0.61365265D-01-0.38458594D-01
0.61365265D-01-0.76917188D-01 0.12273053D+00 0.38458594D-01-0.61365265D-01
0.38458594D-01-0.61365265D-01
19 Alpha MO OE= 0.46693664D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.65879029D+00
0.00000000D+00 0.00000000D+00-0.57625424D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.65879029D+00
0.00000000D+00 0.00000000D+00-0.57625424D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00-0.66612239D-01 0.10628776D+00 0.66612239D-01
-0.10628776D+00 0.00000000D+00 0.00000000D+00-0.66612239D-01 0.10628776D+00
0.66612239D-01-0.10628776D+00
20 Alpha MO OE= 0.52040951D+00
-0.26661474D-14-0.43841098D-14 0.27882612D-13 0.23084831D-13 0.00000000D+00
-0.70226841D+00-0.18153457D-13 0.00000000D+00 0.78207954D+00 0.53848382D-13
-0.26661474D-14-0.43841098D-14 0.27882612D-13 0.23084831D-13 0.00000000D+00
0.70226841D+00 0.18153457D-13 0.00000000D+00-0.78207954D+00-0.53848382D-13
-0.86873394D-01 0.34363878D+00 0.43436697D-01-0.17181939D+00 0.43436697D-01
-0.17181939D+00-0.86873394D-01 0.34363878D+00 0.43436697D-01-0.17181939D+00
0.43436697D-01-0.17181939D+00
21 Alpha MO OE= 0.52040951D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00-0.70226841D+00
0.00000000D+00 0.00000000D+00 0.78207954D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.70226841D+00
0.00000000D+00 0.00000000D+00-0.78207954D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.75234567D-01-0.29759991D+00-0.75234567D-01
0.29759991D+00 0.00000000D+00 0.00000000D+00-0.75234567D-01 0.29759991D+00
0.75234567D-01-0.29759991D+00
22 Alpha MO OE= 0.74748497D+00
-0.59974203D-01-0.89633658D-01 0.37394835D+00 0.39047748D+00 0.00000000D+00
0.97760521D-14-0.91735744D+00 0.00000000D+00 0.62673690D-15 0.94490811D+00
0.59974203D-01 0.89633658D-01-0.37394835D+00-0.39047748D+00 0.00000000D+00
0.97760521D-14-0.91735744D+00 0.00000000D+00 0.62673690D-15 0.94490811D+00
-0.30343150D-01-0.44367816D+00-0.30343150D-01-0.44367816D+00-0.30343150D-01
-0.44367816D+00 0.30343150D-01 0.44367816D+00 0.30343150D-01 0.44367816D+00
0.30343150D-01 0.44367816D+00
23 Alpha MO OE= 0.10902402D+01
0.69669899D-01 0.13400666D+00-0.13825943D+01 0.28170715D+01 0.00000000D+00
-0.60359782D-13 0.29956312D+00 0.00000000D+00 0.25988620D-13 0.29667554D+00
0.69669899D-01 0.13400666D+00-0.13825943D+01 0.28170715D+01 0.00000000D+00
0.60359782D-13-0.29956312D+00 0.00000000D+00-0.25988620D-13-0.29667554D+00
-0.25451198D+00-0.72875280D+00-0.25451198D+00-0.72875280D+00-0.25451198D+00
-0.72875280D+00-0.25451198D+00-0.72875280D+00-0.25451198D+00-0.72875280D+00
-0.25451198D+00-0.72875280D+00
24 Alpha MO OE= 0.11755397D+01
0.10879056D+00 0.19027993D+00-0.17247351D+01 0.52597837D+01 0.00000000D+00
-0.18349499D-12-0.36422430D+00 0.00000000D+00 0.30824984D-12-0.34504656D+00
-0.10879056D+00-0.19027993D+00 0.17247351D+01-0.52597837D+01 0.00000000D+00
-0.18349499D-12-0.36422430D+00 0.00000000D+00 0.30824984D-12-0.34504656D+00
0.14046471D+00-0.10662615D+01 0.14046471D+00-0.10662615D+01 0.14046471D+00
-0.10662615D+01-0.14046471D+00 0.10662615D+01-0.14046471D+00 0.10662615D+01
-0.14046471D+00 0.10662615D+01
25 Alpha MO OE= 0.12904841D+01
0.82316081D-01 0.13671996D+00-0.97826294D+00 0.18147719D+01 0.00000000D+00
-0.62257234D-13-0.18246435D+00 0.00000000D+00 0.67548862D-13 0.36505392D+00
0.82316081D-01 0.13671996D+00-0.97826294D+00 0.18147719D+01 0.00000000D+00
0.62257234D-13 0.18246435D+00 0.00000000D+00-0.67548862D-13-0.36505392D+00
0.50582859D+00-0.81491592D+00 0.50582859D+00-0.81491592D+00 0.50582859D+00
-0.81491592D+00 0.50582859D+00-0.81491592D+00 0.50582859D+00-0.81491592D+00
0.50582859D+00-0.81491592D+00
26 Alpha MO OE= 0.13758426D+01
0.44273196D-13 0.70866039D-13-0.50201794D-12 0.14985302D-11 0.00000000D+00
0.36700757D+00-0.17391395D-12 0.00000000D+00-0.92401913D+00 0.26021107D-12
-0.44273196D-13-0.70866039D-13 0.50201794D-12-0.14985302D-11 0.00000000D+00
0.36700757D+00-0.17391395D-12 0.00000000D+00-0.92401913D+00 0.26021107D-12
-0.86813060D+00 0.16211956D+01 0.43406530D+00-0.81059781D+00 0.43406530D+00
-0.81059781D+00 0.86813060D+00-0.16211956D+01-0.43406530D+00 0.81059781D+00
-0.43406530D+00 0.81059781D+00
27 Alpha MO OE= 0.13758426D+01
0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00-0.36700757D+00
0.00000000D+00 0.00000000D+00 0.92401913D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00-0.36700757D+00
0.00000000D+00 0.00000000D+00 0.92401913D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00-0.75182316D+00 0.14039966D+01 0.75182316D+00
-0.14039966D+01 0.00000000D+00 0.00000000D+00-0.75182316D+00 0.14039966D+01
0.75182316D+00-0.14039966D+01
28 Alpha MO OE= 0.14107625D+01
0.16552559D-13 0.29307636D-13-0.26390863D-12 0.57725070D-12 0.00000000D+00
0.45082566D+00 0.60165078D-14 0.00000000D+00-0.84086575D+00 0.10618764D-12
0.16552559D-13 0.29307636D-13-0.26390863D-12 0.57725070D-12 0.00000000D+00
-0.45082566D+00-0.60165078D-14 0.00000000D+00 0.84086575D+00-0.10618764D-12
-0.86087576D+00 0.12314384D+01 0.43043788D+00-0.61571922D+00 0.43043788D+00
-0.61571922D+00-0.86087576D+00 0.12314384D+01 0.43043788D+00-0.61571922D+00
0.43043788D+00-0.61571922D+00
29 Alpha MO OE= 0.14107625D+01
0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00-0.45082566D+00
0.00000000D+00 0.00000000D+00 0.84086575D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.45082566D+00
0.00000000D+00 0.00000000D+00-0.84086575D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00-0.74554028D+00 0.10664570D+01 0.74554028D+00
-0.10664570D+01 0.00000000D+00 0.00000000D+00 0.74554028D+00-0.10664570D+01
-0.74554028D+00 0.10664570D+01
30 Alpha MO OE= 0.15616955D+01
0.47509244D-02 0.25974789D-01-0.74027858D+00 0.28293974D+01 0.00000000D+00
0.11903298D-12 0.56114065D-01 0.00000000D+00-0.37467465D-12-0.13334245D+01
-0.47509244D-02-0.25974789D-01 0.74027858D+00-0.28293974D+01 0.00000000D+00
0.11903298D-12 0.56114065D-01 0.00000000D+00-0.37467465D-12-0.13334245D+01
-0.63650433D+00 0.36611947D+00-0.63650433D+00 0.36611947D+00-0.63650433D+00
0.36611947D+00 0.63650433D+00-0.36611947D+00 0.63650433D+00-0.36611947D+00
0.63650433D+00-0.36611947D+00
31 Alpha MO OE= 0.23922661D+02
-0.12466313D+01 0.13638927D+01-0.34085922D+00 0.44007367D+00 0.00000000D+00
0.69326260D-16-0.70685032D-03 0.00000000D+00-0.25815775D-14 0.63784636D-01
-0.12466313D+01 0.13638927D+01-0.34085922D+00 0.44007367D+00 0.00000000D+00
-0.69326260D-16 0.70685032D-03 0.00000000D+00 0.25815775D-14-0.63784636D-01
0.25588449D-01-0.13216609D+00 0.25588449D-01-0.13216609D+00 0.25588449D-01
-0.13216609D+00 0.25588449D-01-0.13216609D+00 0.25588449D-01-0.13216609D+00
0.25588449D-01-0.13216609D+00
32 Alpha MO OE= 0.24037933D+02
-0.12465745D+01 0.13719959D+01-0.37807661D+00 0.72048886D+00 0.00000000D+00
-0.48829668D-15-0.41566669D-02 0.00000000D+00 0.43738571D-15-0.11289154D+00
0.12465745D+01-0.13719959D+01 0.37807661D+00-0.72048886D+00 0.00000000D+00
-0.48829668D-15-0.41566669D-02 0.00000000D+00 0.43738571D-15-0.11289154D+00
0.66408682D-02-0.98396899D-01 0.66408682D-02-0.98396899D-01 0.66408682D-02
-0.98396899D-01-0.66408682D-02 0.98396899D-01-0.66408682D-02 0.98396899D-01
-0.66408682D-02 0.98396899D-01
5.223u 3.298s 0:08.78 96.9% 0+0k 390+1io 4pf+0w
Mon May 30 21:14:34 CDT 2005