Warning: no access to tty (Bad file number).
Thus no job control in this shell.
Entering Gaussian System, Link 0=g03
Initial command:
/usr/local/g03/g03/l1.exe /work/45552.titan/Gau-3065778.inp -scrdir=/work/45552.titan/
Entering Link 1 = /usr/local/g03/g03/l1.exe PID= 3065084.
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
4-Sep-2005
******************************************
%Mem=10MW
%NProc=4
Will use up to 4 processors via shared memory.
-------------------------------------------
#HF/3-21G 6D 10F scf=tight Gfinput PUNCH=MO
-------------------------------------------
1/38=1/1;
2/17=6,18=5,40=1/2;
3/5=5,8=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;
---
C60
---
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C 0.6955 0. 3.47958
C -0.6955 0. 3.47958
C 1.423 1.17712 3.02996
C -1.423 1.17712 3.02996
C 1.423 -1.17712 3.02996
C -1.423 -1.17712 3.02996
C 0.7275 2.30246 2.60012
C -0.7275 2.30246 2.60012
C 0.7275 -2.30246 2.60012
C -0.7275 -2.30246 2.60012
C 2.60012 0.7275 2.30246
C -2.60012 0.7275 2.30246
C 2.60012 -0.7275 2.30246
C -2.60012 -0.7275 2.30246
C 1.17712 3.02996 1.423
C -1.17712 3.02996 1.423
C 1.17712 -3.02996 1.423
C -1.17712 -3.02996 1.423
C 3.02996 -1.423 1.17712
C 3.02996 1.423 1.17712
C -3.02996 1.423 1.17712
C -3.02996 -1.423 1.17712
C 2.30246 2.60012 0.7275
C -2.30246 2.60012 0.7275
C 2.30246 -2.60012 0.7275
C -2.30246 -2.60012 0.7275
C 0. 3.47958 0.6955
C 0. -3.47958 0.6955
C 3.47958 0.6955 0.
C -3.47958 0.6955 0.
C 3.47958 -0.6955 0.
C -3.47958 -0.6955 0.
C 0. 3.47958 -0.6955
C 0. -3.47958 -0.6955
C 2.30246 2.60012 -0.7275
C -2.30246 2.60012 -0.7275
C 2.30246 -2.60012 -0.7275
C -2.30246 -2.60012 -0.7275
C 3.02996 1.423 -1.17712
C -3.02996 1.423 -1.17712
C 3.02996 -1.423 -1.17712
C -3.02996 -1.423 -1.17712
C 1.17712 3.02996 -1.423
C -1.17712 3.02996 -1.423
C 1.17712 -3.02996 -1.423
C -1.17712 -3.02996 -1.423
C 2.60012 0.7275 -2.30246
C -2.60012 0.7275 -2.30246
C 2.60012 -0.7275 -2.30246
C -2.60012 -0.7275 -2.30246
C 0.7275 2.30246 -2.60012
C -0.7275 2.30246 -2.60012
C 0.7275 -2.30246 -2.60012
C -0.7275 -2.30246 -2.60012
C 1.423 1.17712 -3.02996
C -1.423 1.17712 -3.02996
C 1.423 -1.17712 -3.02996
C -1.423 -1.17712 -3.02996
C 0.6955 0. -3.47958
C -0.6955 0. -3.47958
Stoichiometry C60
Framework group TH[3SGH(C4),X(C48)]
Deg. of freedom 8
Full point group TH NOp 24
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup D2H NOp 8
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.695500 3.479580
2 6 0 0.000000 -0.695500 3.479580
3 6 0 -1.177120 1.423000 3.029960
4 6 0 -1.177120 -1.423000 3.029960
5 6 0 1.177120 1.423000 3.029960
6 6 0 1.177120 -1.423000 3.029960
7 6 0 -2.302460 0.727500 2.600120
8 6 0 -2.302460 -0.727500 2.600120
9 6 0 2.302460 0.727500 2.600120
10 6 0 2.302460 -0.727500 2.600120
11 6 0 -0.727500 2.600120 2.302460
12 6 0 -0.727500 -2.600120 2.302460
13 6 0 0.727500 2.600120 2.302460
14 6 0 0.727500 -2.600120 2.302460
15 6 0 -3.029960 1.177120 1.423000
16 6 0 -3.029960 -1.177120 1.423000
17 6 0 3.029960 1.177120 1.423000
18 6 0 3.029960 -1.177120 1.423000
19 6 0 1.423000 3.029960 1.177120
20 6 0 -1.423000 3.029960 1.177120
21 6 0 -1.423000 -3.029960 1.177120
22 6 0 1.423000 -3.029960 1.177120
23 6 0 -2.600120 2.302460 0.727500
24 6 0 -2.600120 -2.302460 0.727500
25 6 0 2.600120 2.302460 0.727500
26 6 0 2.600120 -2.302460 0.727500
27 6 0 -3.479580 0.000000 0.695500
28 6 0 3.479580 0.000000 0.695500
29 6 0 -0.695500 3.479580 0.000000
30 6 0 -0.695500 -3.479580 0.000000
31 6 0 0.695500 3.479580 0.000000
32 6 0 0.695500 -3.479580 0.000000
33 6 0 -3.479580 0.000000 -0.695500
34 6 0 3.479580 0.000000 -0.695500
35 6 0 -2.600120 2.302460 -0.727500
36 6 0 -2.600120 -2.302460 -0.727500
37 6 0 2.600120 2.302460 -0.727500
38 6 0 2.600120 -2.302460 -0.727500
39 6 0 -1.423000 3.029960 -1.177120
40 6 0 -1.423000 -3.029960 -1.177120
41 6 0 1.423000 3.029960 -1.177120
42 6 0 1.423000 -3.029960 -1.177120
43 6 0 -3.029960 1.177120 -1.423000
44 6 0 -3.029960 -1.177120 -1.423000
45 6 0 3.029960 1.177120 -1.423000
46 6 0 3.029960 -1.177120 -1.423000
47 6 0 -0.727500 2.600120 -2.302460
48 6 0 -0.727500 -2.600120 -2.302460
49 6 0 0.727500 2.600120 -2.302460
50 6 0 0.727500 -2.600120 -2.302460
51 6 0 -2.302460 0.727500 -2.600120
52 6 0 -2.302460 -0.727500 -2.600120
53 6 0 2.302460 0.727500 -2.600120
54 6 0 2.302460 -0.727500 -2.600120
55 6 0 -1.177120 1.423000 -3.029960
56 6 0 -1.177120 -1.423000 -3.029960
57 6 0 1.177120 1.423000 -3.029960
58 6 0 1.177120 -1.423000 -3.029960
59 6 0 0.000000 0.695500 -3.479580
60 6 0 0.000000 -0.695500 -3.479580
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0836197 0.0836197 0.0836197
Standard basis: 3-21G (6D, 10F)
AO basis set in the form of general basis input:
1 0
S 3 1.00 0.000000000000
0.1722560000D+03 0.6176690738D-01
0.2591090000D+02 0.3587940429D+00
0.5533350000D+01 0.7007130837D+00
SP 2 1.00 0.000000000000
0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00
0.7705450000D+00 0.1215834356D+01 0.8606188057D+00
SP 1 1.00 0.000000000000
0.1958570000D+00 0.1000000000D+01 0.1000000000D+01
****
2 0
S 3 1.00 0.000000000000
0.1722560000D+03 0.6176690738D-01
0.2591090000D+02 0.3587940429D+00
0.5533350000D+01 0.7007130837D+00
SP 2 1.00 0.000000000000
0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00
0.7705450000D+00 0.1215834356D+01 0.8606188057D+00
SP 1 1.00 0.000000000000
0.1958570000D+00 0.1000000000D+01 0.1000000000D+01
****
3 0
S 3 1.00 0.000000000000
0.1722560000D+03 0.6176690738D-01
0.2591090000D+02 0.3587940429D+00
0.5533350000D+01 0.7007130837D+00
SP 2 1.00 0.000000000000
0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00
0.7705450000D+00 0.1215834356D+01 0.8606188057D+00
SP 1 1.00 0.000000000000
0.1958570000D+00 0.1000000000D+01 0.1000000000D+01
****
4 0
S 3 1.00 0.000000000000
0.1722560000D+03 0.6176690738D-01
0.2591090000D+02 0.3587940429D+00
0.5533350000D+01 0.7007130837D+00
SP 2 1.00 0.000000000000
0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00
0.7705450000D+00 0.1215834356D+01 0.8606188057D+00
SP 1 1.00 0.000000000000
0.1958570000D+00 0.1000000000D+01 0.1000000000D+01
****
5 0
S 3 1.00 0.000000000000
0.1722560000D+03 0.6176690738D-01
0.2591090000D+02 0.3587940429D+00
0.5533350000D+01 0.7007130837D+00
SP 2 1.00 0.000000000000
0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00
0.7705450000D+00 0.1215834356D+01 0.8606188057D+00
SP 1 1.00 0.000000000000
0.1958570000D+00 0.1000000000D+01 0.1000000000D+01
****
6 0
S 3 1.00 0.000000000000
0.1722560000D+03 0.6176690738D-01
0.2591090000D+02 0.3587940429D+00
0.5533350000D+01 0.7007130837D+00
SP 2 1.00 0.000000000000
0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00
0.7705450000D+00 0.1215834356D+01 0.8606188057D+00
SP 1 1.00 0.000000000000
0.1958570000D+00 0.1000000000D+01 0.1000000000D+01
****
7 0
S 3 1.00 0.000000000000
0.1722560000D+03 0.6176690738D-01
0.2591090000D+02 0.3587940429D+00
0.5533350000D+01 0.7007130837D+00
SP 2 1.00 0.000000000000
0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00
0.7705450000D+00 0.1215834356D+01 0.8606188057D+00
SP 1 1.00 0.000000000000
0.1958570000D+00 0.1000000000D+01 0.1000000000D+01
****
8 0
S 3 1.00 0.000000000000
0.1722560000D+03 0.6176690738D-01
0.2591090000D+02 0.3587940429D+00
0.5533350000D+01 0.7007130837D+00
SP 2 1.00 0.000000000000
0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00
0.7705450000D+00 0.1215834356D+01 0.8606188057D+00
SP 1 1.00 0.000000000000
0.1958570000D+00 0.1000000000D+01 0.1000000000D+01
****
9 0
S 3 1.00 0.000000000000
0.1722560000D+03 0.6176690738D-01
0.2591090000D+02 0.3587940429D+00
0.5533350000D+01 0.7007130837D+00
SP 2 1.00 0.000000000000
0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00
0.7705450000D+00 0.1215834356D+01 0.8606188057D+00
SP 1 1.00 0.000000000000
0.1958570000D+00 0.1000000000D+01 0.1000000000D+01
****
10 0
S 3 1.00 0.000000000000
0.1722560000D+03 0.6176690738D-01
0.2591090000D+02 0.3587940429D+00
0.5533350000D+01 0.7007130837D+00
SP 2 1.00 0.000000000000
0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00
0.7705450000D+00 0.1215834356D+01 0.8606188057D+00
SP 1 1.00 0.000000000000
0.1958570000D+00 0.1000000000D+01 0.1000000000D+01
****
11 0
S 3 1.00 0.000000000000
0.1722560000D+03 0.6176690738D-01
0.2591090000D+02 0.3587940429D+00
0.5533350000D+01 0.7007130837D+00
SP 2 1.00 0.000000000000
0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00
0.7705450000D+00 0.1215834356D+01 0.8606188057D+00
SP 1 1.00 0.000000000000
0.1958570000D+00 0.1000000000D+01 0.1000000000D+01
****
12 0
S 3 1.00 0.000000000000
0.1722560000D+03 0.6176690738D-01
0.2591090000D+02 0.3587940429D+00
0.5533350000D+01 0.7007130837D+00
SP 2 1.00 0.000000000000
0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00
0.7705450000D+00 0.1215834356D+01 0.8606188057D+00
SP 1 1.00 0.000000000000
0.1958570000D+00 0.1000000000D+01 0.1000000000D+01
****
13 0
S 3 1.00 0.000000000000
0.1722560000D+03 0.6176690738D-01
0.2591090000D+02 0.3587940429D+00
0.5533350000D+01 0.7007130837D+00
SP 2 1.00 0.000000000000
0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00
0.7705450000D+00 0.1215834356D+01 0.8606188057D+00
SP 1 1.00 0.000000000000
0.1958570000D+00 0.1000000000D+01 0.1000000000D+01
****
14 0
S 3 1.00 0.000000000000
0.1722560000D+03 0.6176690738D-01
0.2591090000D+02 0.3587940429D+00
0.5533350000D+01 0.7007130837D+00
SP 2 1.00 0.000000000000
0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00
0.7705450000D+00 0.1215834356D+01 0.8606188057D+00
SP 1 1.00 0.000000000000
0.1958570000D+00 0.1000000000D+01 0.1000000000D+01
****
15 0
S 3 1.00 0.000000000000
0.1722560000D+03 0.6176690738D-01
0.2591090000D+02 0.3587940429D+00
0.5533350000D+01 0.7007130837D+00
SP 2 1.00 0.000000000000
0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00
0.7705450000D+00 0.1215834356D+01 0.8606188057D+00
SP 1 1.00 0.000000000000
0.1958570000D+00 0.1000000000D+01 0.1000000000D+01
****
16 0
S 3 1.00 0.000000000000
0.1722560000D+03 0.6176690738D-01
0.2591090000D+02 0.3587940429D+00
0.5533350000D+01 0.7007130837D+00
SP 2 1.00 0.000000000000
0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00
0.7705450000D+00 0.1215834356D+01 0.8606188057D+00
SP 1 1.00 0.000000000000
0.1958570000D+00 0.1000000000D+01 0.1000000000D+01
****
17 0
S 3 1.00 0.000000000000
0.1722560000D+03 0.6176690738D-01
0.2591090000D+02 0.3587940429D+00
0.5533350000D+01 0.7007130837D+00
SP 2 1.00 0.000000000000
0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00
0.7705450000D+00 0.1215834356D+01 0.8606188057D+00
SP 1 1.00 0.000000000000
0.1958570000D+00 0.1000000000D+01 0.1000000000D+01
****
18 0
S 3 1.00 0.000000000000
0.1722560000D+03 0.6176690738D-01
0.2591090000D+02 0.3587940429D+00
0.5533350000D+01 0.7007130837D+00
SP 2 1.00 0.000000000000
0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00
0.7705450000D+00 0.1215834356D+01 0.8606188057D+00
SP 1 1.00 0.000000000000
0.1958570000D+00 0.1000000000D+01 0.1000000000D+01
****
19 0
S 3 1.00 0.000000000000
0.1722560000D+03 0.6176690738D-01
0.2591090000D+02 0.3587940429D+00
0.5533350000D+01 0.7007130837D+00
SP 2 1.00 0.000000000000
0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00
0.7705450000D+00 0.1215834356D+01 0.8606188057D+00
SP 1 1.00 0.000000000000
0.1958570000D+00 0.1000000000D+01 0.1000000000D+01
****
20 0
S 3 1.00 0.000000000000
0.1722560000D+03 0.6176690738D-01
0.2591090000D+02 0.3587940429D+00
0.5533350000D+01 0.7007130837D+00
SP 2 1.00 0.000000000000
0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00
0.7705450000D+00 0.1215834356D+01 0.8606188057D+00
SP 1 1.00 0.000000000000
0.1958570000D+00 0.1000000000D+01 0.1000000000D+01
****
21 0
S 3 1.00 0.000000000000
0.1722560000D+03 0.6176690738D-01
0.2591090000D+02 0.3587940429D+00
0.5533350000D+01 0.7007130837D+00
SP 2 1.00 0.000000000000
0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00
0.7705450000D+00 0.1215834356D+01 0.8606188057D+00
SP 1 1.00 0.000000000000
0.1958570000D+00 0.1000000000D+01 0.1000000000D+01
****
22 0
S 3 1.00 0.000000000000
0.1722560000D+03 0.6176690738D-01
0.2591090000D+02 0.3587940429D+00
0.5533350000D+01 0.7007130837D+00
SP 2 1.00 0.000000000000
0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00
0.7705450000D+00 0.1215834356D+01 0.8606188057D+00
SP 1 1.00 0.000000000000
0.1958570000D+00 0.1000000000D+01 0.1000000000D+01
****
23 0
S 3 1.00 0.000000000000
0.1722560000D+03 0.6176690738D-01
0.2591090000D+02 0.3587940429D+00
0.5533350000D+01 0.7007130837D+00
SP 2 1.00 0.000000000000
0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00
0.7705450000D+00 0.1215834356D+01 0.8606188057D+00
SP 1 1.00 0.000000000000
0.1958570000D+00 0.1000000000D+01 0.1000000000D+01
****
24 0
S 3 1.00 0.000000000000
0.1722560000D+03 0.6176690738D-01
0.2591090000D+02 0.3587940429D+00
0.5533350000D+01 0.7007130837D+00
SP 2 1.00 0.000000000000
0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00
0.7705450000D+00 0.1215834356D+01 0.8606188057D+00
SP 1 1.00 0.000000000000
0.1958570000D+00 0.1000000000D+01 0.1000000000D+01
****
25 0
S 3 1.00 0.000000000000
0.1722560000D+03 0.6176690738D-01
0.2591090000D+02 0.3587940429D+00
0.5533350000D+01 0.7007130837D+00
SP 2 1.00 0.000000000000
0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00
0.7705450000D+00 0.1215834356D+01 0.8606188057D+00
SP 1 1.00 0.000000000000
0.1958570000D+00 0.1000000000D+01 0.1000000000D+01
****
26 0
S 3 1.00 0.000000000000
0.1722560000D+03 0.6176690738D-01
0.2591090000D+02 0.3587940429D+00
0.5533350000D+01 0.7007130837D+00
SP 2 1.00 0.000000000000
0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00
0.7705450000D+00 0.1215834356D+01 0.8606188057D+00
SP 1 1.00 0.000000000000
0.1958570000D+00 0.1000000000D+01 0.1000000000D+01
****
27 0
S 3 1.00 0.000000000000
0.1722560000D+03 0.6176690738D-01
0.2591090000D+02 0.3587940429D+00
0.5533350000D+01 0.7007130837D+00
SP 2 1.00 0.000000000000
0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00
0.7705450000D+00 0.1215834356D+01 0.8606188057D+00
SP 1 1.00 0.000000000000
0.1958570000D+00 0.1000000000D+01 0.1000000000D+01
****
28 0
S 3 1.00 0.000000000000
0.1722560000D+03 0.6176690738D-01
0.2591090000D+02 0.3587940429D+00
0.5533350000D+01 0.7007130837D+00
SP 2 1.00 0.000000000000
0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00
0.7705450000D+00 0.1215834356D+01 0.8606188057D+00
SP 1 1.00 0.000000000000
0.1958570000D+00 0.1000000000D+01 0.1000000000D+01
****
29 0
S 3 1.00 0.000000000000
0.1722560000D+03 0.6176690738D-01
0.2591090000D+02 0.3587940429D+00
0.5533350000D+01 0.7007130837D+00
SP 2 1.00 0.000000000000
0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00
0.7705450000D+00 0.1215834356D+01 0.8606188057D+00
SP 1 1.00 0.000000000000
0.1958570000D+00 0.1000000000D+01 0.1000000000D+01
****
30 0
S 3 1.00 0.000000000000
0.1722560000D+03 0.6176690738D-01
0.2591090000D+02 0.3587940429D+00
0.5533350000D+01 0.7007130837D+00
SP 2 1.00 0.000000000000
0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00
0.7705450000D+00 0.1215834356D+01 0.8606188057D+00
SP 1 1.00 0.000000000000
0.1958570000D+00 0.1000000000D+01 0.1000000000D+01
****
31 0
S 3 1.00 0.000000000000
0.1722560000D+03 0.6176690738D-01
0.2591090000D+02 0.3587940429D+00
0.5533350000D+01 0.7007130837D+00
SP 2 1.00 0.000000000000
0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00
0.7705450000D+00 0.1215834356D+01 0.8606188057D+00
SP 1 1.00 0.000000000000
0.1958570000D+00 0.1000000000D+01 0.1000000000D+01
****
32 0
S 3 1.00 0.000000000000
0.1722560000D+03 0.6176690738D-01
0.2591090000D+02 0.3587940429D+00
0.5533350000D+01 0.7007130837D+00
SP 2 1.00 0.000000000000
0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00
0.7705450000D+00 0.1215834356D+01 0.8606188057D+00
SP 1 1.00 0.000000000000
0.1958570000D+00 0.1000000000D+01 0.1000000000D+01
****
33 0
S 3 1.00 0.000000000000
0.1722560000D+03 0.6176690738D-01
0.2591090000D+02 0.3587940429D+00
0.5533350000D+01 0.7007130837D+00
SP 2 1.00 0.000000000000
0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00
0.7705450000D+00 0.1215834356D+01 0.8606188057D+00
SP 1 1.00 0.000000000000
0.1958570000D+00 0.1000000000D+01 0.1000000000D+01
****
34 0
S 3 1.00 0.000000000000
0.1722560000D+03 0.6176690738D-01
0.2591090000D+02 0.3587940429D+00
0.5533350000D+01 0.7007130837D+00
SP 2 1.00 0.000000000000
0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00
0.7705450000D+00 0.1215834356D+01 0.8606188057D+00
SP 1 1.00 0.000000000000
0.1958570000D+00 0.1000000000D+01 0.1000000000D+01
****
35 0
S 3 1.00 0.000000000000
0.1722560000D+03 0.6176690738D-01
0.2591090000D+02 0.3587940429D+00
0.5533350000D+01 0.7007130837D+00
SP 2 1.00 0.000000000000
0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00
0.7705450000D+00 0.1215834356D+01 0.8606188057D+00
SP 1 1.00 0.000000000000
0.1958570000D+00 0.1000000000D+01 0.1000000000D+01
****
36 0
S 3 1.00 0.000000000000
0.1722560000D+03 0.6176690738D-01
0.2591090000D+02 0.3587940429D+00
0.5533350000D+01 0.7007130837D+00
SP 2 1.00 0.000000000000
0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00
0.7705450000D+00 0.1215834356D+01 0.8606188057D+00
SP 1 1.00 0.000000000000
0.1958570000D+00 0.1000000000D+01 0.1000000000D+01
****
37 0
S 3 1.00 0.000000000000
0.1722560000D+03 0.6176690738D-01
0.2591090000D+02 0.3587940429D+00
0.5533350000D+01 0.7007130837D+00
SP 2 1.00 0.000000000000
0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00
0.7705450000D+00 0.1215834356D+01 0.8606188057D+00
SP 1 1.00 0.000000000000
0.1958570000D+00 0.1000000000D+01 0.1000000000D+01
****
38 0
S 3 1.00 0.000000000000
0.1722560000D+03 0.6176690738D-01
0.2591090000D+02 0.3587940429D+00
0.5533350000D+01 0.7007130837D+00
SP 2 1.00 0.000000000000
0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00
0.7705450000D+00 0.1215834356D+01 0.8606188057D+00
SP 1 1.00 0.000000000000
0.1958570000D+00 0.1000000000D+01 0.1000000000D+01
****
39 0
S 3 1.00 0.000000000000
0.1722560000D+03 0.6176690738D-01
0.2591090000D+02 0.3587940429D+00
0.5533350000D+01 0.7007130837D+00
SP 2 1.00 0.000000000000
0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00
0.7705450000D+00 0.1215834356D+01 0.8606188057D+00
SP 1 1.00 0.000000000000
0.1958570000D+00 0.1000000000D+01 0.1000000000D+01
****
40 0
S 3 1.00 0.000000000000
0.1722560000D+03 0.6176690738D-01
0.2591090000D+02 0.3587940429D+00
0.5533350000D+01 0.7007130837D+00
SP 2 1.00 0.000000000000
0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00
0.7705450000D+00 0.1215834356D+01 0.8606188057D+00
SP 1 1.00 0.000000000000
0.1958570000D+00 0.1000000000D+01 0.1000000000D+01
****
41 0
S 3 1.00 0.000000000000
0.1722560000D+03 0.6176690738D-01
0.2591090000D+02 0.3587940429D+00
0.5533350000D+01 0.7007130837D+00
SP 2 1.00 0.000000000000
0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00
0.7705450000D+00 0.1215834356D+01 0.8606188057D+00
SP 1 1.00 0.000000000000
0.1958570000D+00 0.1000000000D+01 0.1000000000D+01
****
42 0
S 3 1.00 0.000000000000
0.1722560000D+03 0.6176690738D-01
0.2591090000D+02 0.3587940429D+00
0.5533350000D+01 0.7007130837D+00
SP 2 1.00 0.000000000000
0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00
0.7705450000D+00 0.1215834356D+01 0.8606188057D+00
SP 1 1.00 0.000000000000
0.1958570000D+00 0.1000000000D+01 0.1000000000D+01
****
43 0
S 3 1.00 0.000000000000
0.1722560000D+03 0.6176690738D-01
0.2591090000D+02 0.3587940429D+00
0.5533350000D+01 0.7007130837D+00
SP 2 1.00 0.000000000000
0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00
0.7705450000D+00 0.1215834356D+01 0.8606188057D+00
SP 1 1.00 0.000000000000
0.1958570000D+00 0.1000000000D+01 0.1000000000D+01
****
44 0
S 3 1.00 0.000000000000
0.1722560000D+03 0.6176690738D-01
0.2591090000D+02 0.3587940429D+00
0.5533350000D+01 0.7007130837D+00
SP 2 1.00 0.000000000000
0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00
0.7705450000D+00 0.1215834356D+01 0.8606188057D+00
SP 1 1.00 0.000000000000
0.1958570000D+00 0.1000000000D+01 0.1000000000D+01
****
45 0
S 3 1.00 0.000000000000
0.1722560000D+03 0.6176690738D-01
0.2591090000D+02 0.3587940429D+00
0.5533350000D+01 0.7007130837D+00
SP 2 1.00 0.000000000000
0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00
0.7705450000D+00 0.1215834356D+01 0.8606188057D+00
SP 1 1.00 0.000000000000
0.1958570000D+00 0.1000000000D+01 0.1000000000D+01
****
46 0
S 3 1.00 0.000000000000
0.1722560000D+03 0.6176690738D-01
0.2591090000D+02 0.3587940429D+00
0.5533350000D+01 0.7007130837D+00
SP 2 1.00 0.000000000000
0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00
0.7705450000D+00 0.1215834356D+01 0.8606188057D+00
SP 1 1.00 0.000000000000
0.1958570000D+00 0.1000000000D+01 0.1000000000D+01
****
47 0
S 3 1.00 0.000000000000
0.1722560000D+03 0.6176690738D-01
0.2591090000D+02 0.3587940429D+00
0.5533350000D+01 0.7007130837D+00
SP 2 1.00 0.000000000000
0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00
0.7705450000D+00 0.1215834356D+01 0.8606188057D+00
SP 1 1.00 0.000000000000
0.1958570000D+00 0.1000000000D+01 0.1000000000D+01
****
48 0
S 3 1.00 0.000000000000
0.1722560000D+03 0.6176690738D-01
0.2591090000D+02 0.3587940429D+00
0.5533350000D+01 0.7007130837D+00
SP 2 1.00 0.000000000000
0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00
0.7705450000D+00 0.1215834356D+01 0.8606188057D+00
SP 1 1.00 0.000000000000
0.1958570000D+00 0.1000000000D+01 0.1000000000D+01
****
49 0
S 3 1.00 0.000000000000
0.1722560000D+03 0.6176690738D-01
0.2591090000D+02 0.3587940429D+00
0.5533350000D+01 0.7007130837D+00
SP 2 1.00 0.000000000000
0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00
0.7705450000D+00 0.1215834356D+01 0.8606188057D+00
SP 1 1.00 0.000000000000
0.1958570000D+00 0.1000000000D+01 0.1000000000D+01
****
50 0
S 3 1.00 0.000000000000
0.1722560000D+03 0.6176690738D-01
0.2591090000D+02 0.3587940429D+00
0.5533350000D+01 0.7007130837D+00
SP 2 1.00 0.000000000000
0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00
0.7705450000D+00 0.1215834356D+01 0.8606188057D+00
SP 1 1.00 0.000000000000
0.1958570000D+00 0.1000000000D+01 0.1000000000D+01
****
51 0
S 3 1.00 0.000000000000
0.1722560000D+03 0.6176690738D-01
0.2591090000D+02 0.3587940429D+00
0.5533350000D+01 0.7007130837D+00
SP 2 1.00 0.000000000000
0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00
0.7705450000D+00 0.1215834356D+01 0.8606188057D+00
SP 1 1.00 0.000000000000
0.1958570000D+00 0.1000000000D+01 0.1000000000D+01
****
52 0
S 3 1.00 0.000000000000
0.1722560000D+03 0.6176690738D-01
0.2591090000D+02 0.3587940429D+00
0.5533350000D+01 0.7007130837D+00
SP 2 1.00 0.000000000000
0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00
0.7705450000D+00 0.1215834356D+01 0.8606188057D+00
SP 1 1.00 0.000000000000
0.1958570000D+00 0.1000000000D+01 0.1000000000D+01
****
53 0
S 3 1.00 0.000000000000
0.1722560000D+03 0.6176690738D-01
0.2591090000D+02 0.3587940429D+00
0.5533350000D+01 0.7007130837D+00
SP 2 1.00 0.000000000000
0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00
0.7705450000D+00 0.1215834356D+01 0.8606188057D+00
SP 1 1.00 0.000000000000
0.1958570000D+00 0.1000000000D+01 0.1000000000D+01
****
54 0
S 3 1.00 0.000000000000
0.1722560000D+03 0.6176690738D-01
0.2591090000D+02 0.3587940429D+00
0.5533350000D+01 0.7007130837D+00
SP 2 1.00 0.000000000000
0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00
0.7705450000D+00 0.1215834356D+01 0.8606188057D+00
SP 1 1.00 0.000000000000
0.1958570000D+00 0.1000000000D+01 0.1000000000D+01
****
55 0
S 3 1.00 0.000000000000
0.1722560000D+03 0.6176690738D-01
0.2591090000D+02 0.3587940429D+00
0.5533350000D+01 0.7007130837D+00
SP 2 1.00 0.000000000000
0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00
0.7705450000D+00 0.1215834356D+01 0.8606188057D+00
SP 1 1.00 0.000000000000
0.1958570000D+00 0.1000000000D+01 0.1000000000D+01
****
56 0
S 3 1.00 0.000000000000
0.1722560000D+03 0.6176690738D-01
0.2591090000D+02 0.3587940429D+00
0.5533350000D+01 0.7007130837D+00
SP 2 1.00 0.000000000000
0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00
0.7705450000D+00 0.1215834356D+01 0.8606188057D+00
SP 1 1.00 0.000000000000
0.1958570000D+00 0.1000000000D+01 0.1000000000D+01
****
57 0
S 3 1.00 0.000000000000
0.1722560000D+03 0.6176690738D-01
0.2591090000D+02 0.3587940429D+00
0.5533350000D+01 0.7007130837D+00
SP 2 1.00 0.000000000000
0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00
0.7705450000D+00 0.1215834356D+01 0.8606188057D+00
SP 1 1.00 0.000000000000
0.1958570000D+00 0.1000000000D+01 0.1000000000D+01
****
58 0
S 3 1.00 0.000000000000
0.1722560000D+03 0.6176690738D-01
0.2591090000D+02 0.3587940429D+00
0.5533350000D+01 0.7007130837D+00
SP 2 1.00 0.000000000000
0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00
0.7705450000D+00 0.1215834356D+01 0.8606188057D+00
SP 1 1.00 0.000000000000
0.1958570000D+00 0.1000000000D+01 0.1000000000D+01
****
59 0
S 3 1.00 0.000000000000
0.1722560000D+03 0.6176690738D-01
0.2591090000D+02 0.3587940429D+00
0.5533350000D+01 0.7007130837D+00
SP 2 1.00 0.000000000000
0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00
0.7705450000D+00 0.1215834356D+01 0.8606188057D+00
SP 1 1.00 0.000000000000
0.1958570000D+00 0.1000000000D+01 0.1000000000D+01
****
60 0
S 3 1.00 0.000000000000
0.1722560000D+03 0.6176690738D-01
0.2591090000D+02 0.3587940429D+00
0.5533350000D+01 0.7007130837D+00
SP 2 1.00 0.000000000000
0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00
0.7705450000D+00 0.1215834356D+01 0.8606188057D+00
SP 1 1.00 0.000000000000
0.1958570000D+00 0.1000000000D+01 0.1000000000D+01
****
There are 75 symmetry adapted basis functions of AG symmetry.
There are 65 symmetry adapted basis functions of B1G symmetry.
There are 65 symmetry adapted basis functions of B2G symmetry.
There are 65 symmetry adapted basis functions of B3G symmetry.
There are 60 symmetry adapted basis functions of AU symmetry.
There are 70 symmetry adapted basis functions of B1U symmetry.
There are 70 symmetry adapted basis functions of B2U symmetry.
There are 70 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.
540 basis functions, 900 primitive gaussians, 540 cartesian basis functions
180 alpha electrons 180 beta electrons
nuclear repulsion energy 8330.3465281586 Hartrees.
NAtoms= 60 NActive= 60 NUniq= 3 SFac= 5.66D+00 NAtFMM= 60 Big=F
One-electron integrals computed using PRISM.
NBasis= 540 RedAO= T NBF= 75 65 65 65 60 70 70 70
NBsUse= 540 1.00D-06 NBFU= 75 65 65 65 60 70 70 70
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.96D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+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 (TG) (TG) (TG) (AU) (TU) (TU) (TU) (EU) (EU) (TU)
(TU) (TU) (AG) (TG) (TG) (TG) (TG) (TG) (TG) (EG)
(EG) (TG) (TG) (TG) (TU) (TU) (TU) (TU) (TU) (TU)
(TU) (TU) (TU) (EU) (EU) (AG) (TG) (TG) (TG) (EG)
(EG) (TG) (TG) (TG) (TU) (TU) (TU) (AU) (TU) (TU)
(TU) (EG) (EG) (TG) (TG) (TG) (TU) (TU) (TU) (AG)
(AG) (TU) (TU) (TU) (EG) (EG) (TG) (TG) (TG) (TU)
(TU) (TU) (TU) (TU) (TU) (AU) (EG) (EG) (TG) (TG)
(TG) (TG) (TG) (TG) (AG) (EU) (EU) (TU) (TU) (TU)
(TU) (TU) (TU) (TU) (TU) (TU) (EG) (EG) (TG) (TG)
(TG) (TG) (TG) (TG) (AG) (TG) (TG) (TG) (AG) (TU)
(TU) (TU) (EU) (EU) (TU) (TU) (TU) (TU) (TU) (TU)
(TU) (TU) (TU) (AU) (EG) (EG) (TG) (TG) (TG) (AG)
(TG) (TG) (TG) (AG) (TU) (TU) (TU) (TG) (TG) (TG)
(TU) (TU) (TU) (AU) (EG) (EG) (TG) (TG) (TG) (EG)
(EG) (TG) (TG) (TG) (TU) (TU) (TU) (EU) (EU) (TU)
(TU) (TU) (TU) (TU) (TU) (AU) (EG) (EG) (TG) (TG)
(TG) (TG) (TG) (TG) (AG) (EU) (EU) (TU) (TU) (TU)
Virtual (TU) (TU) (TU) (TG) (TG) (TG) (EG) (EG) (TU) (TU)
(TU) (TG) (TG) (TG) (TU) (TU) (TU) (EU) (EU) (TG)
(TG) (TG) (AG) (TU) (TU) (TU) (AU) (TG) (TG) (TG)
(TU) (TU) (TU) (EG) (EG) (TG) (TG) (TG) (TG) (TG)
(TG) (TU) (TU) (TU) (TU) (TU) (TU) (AU) (EG) (EG)
(TG) (TG) (TG) (EU) (EU) (TU) (TU) (TU) (TG) (TG)
(TG) (AG) (TU) (TU) (TU) (TG) (TG) (TG) (TU) (TU)
(TU) (TU) (TU) (TU) (EU) (EU) (TG) (TG) (TG) (TG)
(TG) (TG) (AG) (EG) (EG) (TG) (TG) (TG) (TU) (TU)
(TU) (AU) (TG) (TG) (TG) (TU) (TU) (TU) (EU) (EU)
(TG) (TG) (TG) (AG) (EU) (EU) (TU) (TU) (TU) (TG)
(TG) (TG) (AG) (TU) (TU) (TU) (AU) (TU) (TU) (TU)
(AU) (AG) (TG) (TG) (TG) (TU) (TU) (TU) (EG) (EG)
(TG) (TG) (TG) (TU) (TU) (TU) (TG) (TG) (TG) (AG)
(TU) (TU) (TU) (AU) (EG) (EG) (TG) (TG) (TG) (TU)
(TU) (TU) (TU) (TU) (TU) (AU) (EG) (EG) (TG) (TG)
(TG) (TG) (TG) (TG) (AG) (TU) (TU) (TU) (EU) (EU)
(TU) (TU) (TU) (TG) (TG) (TG) (EG) (EG) (TU) (TU)
(TU) (TG) (TG) (TG) (EU) (EU) (TU) (TU) (TU) (TG)
(TG) (TG) (TG) (TG) (TG) (AG) (TU) (TU) (TU) (AU)
(EG) (EG) (TG) (TG) (TG) (TU) (TU) (TU) (TU) (TU)
(TU) (AG) (TU) (TU) (TU) (AU) (EU) (EU) (TU) (TU)
(TU) (EG) (EG) (TG) (TG) (TG) (TG) (TG) (TG) (AG)
(EG) (EG) (TG) (TG) (TG) (TG) (TG) (TG) (TG) (TG)
(TG) (TU) (TU) (TU) (EU) (EU) (TU) (TU) (TU) (TU)
(TU) (TU) (TU) (TU) (TU) (EU) (EU) (TG) (TG) (TG)
(AG) (TU) (TU) (TU) (AU) (TU) (TU) (TU) (TG) (TG)
(TG) (EG) (EG) (TG) (TG) (TG) (TG) (TG) (TG) (EG)
(EG) (TG) (TG) (TG) (TU) (TU) (TU) (EU) (EU) (AG)
(TG) (TG) (TG) (TU) (TU) (TU) (AU) (TU) (TU) (TU)
(EU) (EU) (TU) (TU) (TU) (TU) (TU) (TU) (AU) (TG)
(TG) (TG) (TG) (TG) (TG) (EG) (EG) (TG) (TG) (TG)
(TG) (TG) (TG) (AG) (AU) (TU) (TU) (TU) (EU) (EU)
(TU) (TU) (TU) (TU) (TU) (TU) (EG) (EG) (TG) (TG)
(TG) (TG) (TG) (TG) (AG) (TG) (TG) (TG) (TU) (TU)
(TU) (EU) (EU) (TU) (TU) (TU) (AU) (TG) (TG) (TG)
The electronic state of the initial guess is 1-AG.
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RHF) = -2259.03220765 A.U. after 12 cycles
Convg = 0.7590D-08 -V/T = 2.0019
S**2 = 0.0000
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (TG) (TG) (TG) (TU) (TU) (TU) (EU) (EU) (TU) (TU)
(TU) (AU) (TG) (TG) (TG) (TG) (TG) (TG) (AG) (EG)
(EG) (TG) (TG) (TG) (TU) (TU) (TU) (EU) (EU) (TU)
(TU) (TU) (TU) (TU) (TU) (AG) (TG) (TG) (TG) (TG)
(TG) (TG) (EG) (EG) (TU) (TU) (TU) (AU) (TU) (TU)
(TU) (EG) (EG) (TG) (TG) (TG) (TU) (TU) (TU) (AG)
(AG) (TU) (TU) (TU) (TG) (TG) (TG) (EG) (EG) (TU)
(TU) (TU) (AU) (TU) (TU) (TU) (TG) (TG) (TG) (EG)
(EG) (TG) (TG) (TG) (AG) (EU) (EU) (TU) (TU) (TU)
(TU) (TU) (TU) (TU) (TU) (TU) (TG) (TG) (TG) (EG)
(EG) (TG) (TG) (TG) (AG) (AG) (TG) (TG) (TG) (EU)
(EU) (TU) (TU) (TU) (TU) (TU) (TU) (TU) (TU) (TU)
(AG) (AU) (TU) (TU) (TU) (TG) (TG) (TG) (EG) (EG)
(TU) (TU) (TU) (TG) (TG) (TG) (AG) (TG) (TG) (TG)
(AU) (TU) (TU) (TU) (TG) (TG) (TG) (EG) (EG) (EG)
(EG) (TG) (TG) (TG) (TU) (TU) (TU) (EU) (EU) (TU)
(TU) (TU) (AU) (TU) (TU) (TU) (TG) (TG) (TG) (AG)
(TG) (TG) (TG) (EG) (EG) (EU) (EU) (TU) (TU) (TU)
Virtual (TU) (TU) (TU) (TG) (TG) (TG) (TG) (TG) (TG) (EG)
(EG) (TU) (TU) (TU) (EU) (EU) (TU) (TU) (TU) (TG)
(TG) (TG) (AG) (AU) (TU) (TU) (TU) (TU) (TU) (TU)
(TG) (TG) (TG) (TG) (TG) (TG) (EG) (EG) (TG) (TG)
(TG) (TU) (TU) (TU) (TU) (TU) (TU) (AU) (TG) (TG)
(TG) (EG) (EG) (TG) (TG) (TG) (AG) (EU) (EU) (TU)
(TU) (TU) (TU) (TU) (TU) (TU) (TU) (TU) (TG) (TG)
(TG) (TU) (TU) (TU) (EU) (EU) (TG) (TG) (TG) (AG)
(TG) (TG) (TG) (TG) (TG) (TG) (EG) (EG) (TU) (TU)
(TU) (AU) (TG) (TG) (TG) (AG) (TG) (TG) (TG) (EU)
(EU) (TU) (TU) (TU) (TU) (TU) (TU) (EU) (EU) (AG)
(AG) (TU) (TU) (TU) (TG) (TG) (TG) (EG) (EG) (TU)
(TU) (TU) (TG) (TG) (TG) (TU) (TU) (TU) (AU) (TU)
(TU) (TU) (TU) (TU) (TU) (AU) (TG) (TG) (TG) (AG)
(TG) (TG) (TG) (EG) (EG) (AU) (TG) (TG) (TG) (TU)
(TU) (TU) (AU) (TU) (TU) (TU) (TG) (TG) (TG) (EG)
(EG) (TU) (TU) (TU) (EU) (EU) (TU) (TU) (TU) (TG)
(TG) (TG) (AG) (TG) (TG) (TG) (EG) (EG) (TU) (TU)
(TU) (TG) (TG) (TG) (TG) (TG) (TG) (TU) (TU) (TU)
(EU) (EU) (TU) (TU) (TU) (AU) (AG) (TG) (TG) (TG)
(TU) (TU) (TU) (TG) (TG) (TG) (EG) (EG) (TU) (TU)
(TU) (AG) (AU) (TU) (TU) (TU) (TG) (TG) (TG) (EG)
(EG) (EU) (EU) (TU) (TU) (TU) (TG) (TG) (TG) (EG)
(EG) (TG) (TG) (TG) (AG) (TU) (TU) (TU) (TU) (TU)
(TU) (TG) (TG) (TG) (TG) (TG) (TG) (EU) (EU) (TU)
(TU) (TU) (EU) (EU) (TU) (TU) (TU) (AU) (TU) (TU)
(TU) (TG) (TG) (TG) (AG) (TG) (TG) (TG) (EG) (EG)
(TU) (TU) (TU) (TG) (TG) (TG) (TG) (TG) (TG) (TG)
(TG) (TG) (EG) (EG) (AG) (TG) (TG) (TG) (TU) (TU)
(TU) (EU) (EU) (TU) (TU) (TU) (AU) (TU) (TU) (TU)
(EU) (EU) (TU) (TU) (TU) (AU) (TU) (TU) (TU) (TG)
(TG) (TG) (TG) (TG) (TG) (AU) (TG) (TG) (TG) (AG)
(TG) (TG) (TG) (EG) (EG) (EU) (EU) (TU) (TU) (TU)
(TU) (TU) (TU) (TU) (TU) (TU) (TG) (TG) (TG) (EG)
(EG) (TG) (TG) (TG) (AG) (TG) (TG) (TG) (EU) (EU)
(TU) (TU) (TU) (TU) (TU) (TU) (AU) (TG) (TG) (TG)
The electronic state is 1-AG.
Alpha occ. eigenvalues -- -11.25142 -11.25142 -11.25142 -11.25140 -11.25140
Alpha occ. eigenvalues -- -11.25140 -11.25140 -11.25140 -11.25135 -11.25135
Alpha occ. eigenvalues -- -11.25135 -11.25135 -11.25128 -11.25128 -11.25128
Alpha occ. eigenvalues -- -11.25128 -11.25128 -11.25128 -11.25128 -11.25117
Alpha occ. eigenvalues -- -11.25117 -11.25117 -11.25117 -11.25117 -11.25101
Alpha occ. eigenvalues -- -11.25101 -11.25101 -11.25101 -11.25101 -11.25094
Alpha occ. eigenvalues -- -11.25094 -11.25094 -11.25086 -11.25086 -11.25086
Alpha occ. eigenvalues -- -11.25065 -11.25065 -11.25065 -11.25065 -11.25055
Alpha occ. eigenvalues -- -11.25055 -11.25055 -11.25055 -11.25055 -11.25025
Alpha occ. eigenvalues -- -11.25025 -11.25025 -11.25025 -11.25020 -11.25020
Alpha occ. eigenvalues -- -11.25020 -11.24985 -11.24985 -11.24985 -11.24985
Alpha occ. eigenvalues -- -11.24985 -11.24947 -11.24947 -11.24947 -11.24916
Alpha occ. eigenvalues -- -1.31509 -1.29046 -1.29046 -1.29046 -1.24269
Alpha occ. eigenvalues -- -1.24269 -1.24269 -1.24269 -1.24269 -1.19059
Alpha occ. eigenvalues -- -1.19059 -1.19059 -1.15413 -1.15413 -1.15413
Alpha occ. eigenvalues -- -1.15413 -1.08751 -1.08751 -1.08751 -1.08751
Alpha occ. eigenvalues -- -1.08751 -1.06891 -1.06891 -1.06891 -1.06891
Alpha occ. eigenvalues -- -0.99848 -0.99848 -0.99848 -0.99848 -0.99848
Alpha occ. eigenvalues -- -0.97225 -0.97225 -0.97225 -0.91647 -0.91647
Alpha occ. eigenvalues -- -0.91647 -0.87370 -0.87370 -0.87370 -0.87370
Alpha occ. eigenvalues -- -0.87370 -0.87088 -0.87088 -0.87088 -0.82707
Alpha occ. eigenvalues -- -0.77715 -0.77715 -0.77715 -0.77715 -0.75339
Alpha occ. eigenvalues -- -0.75339 -0.75339 -0.75339 -0.75339 -0.72773
Alpha occ. eigenvalues -- -0.72773 -0.72773 -0.69132 -0.69132 -0.69132
Alpha occ. eigenvalues -- -0.66645 -0.65942 -0.65942 -0.65942 -0.65942
Alpha occ. eigenvalues -- -0.64023 -0.64023 -0.64023 -0.64023 -0.64023
Alpha occ. eigenvalues -- -0.63541 -0.63541 -0.63541 -0.62285 -0.62285
Alpha occ. eigenvalues -- -0.62285 -0.62285 -0.60442 -0.60442 -0.60442
Alpha occ. eigenvalues -- -0.58704 -0.58704 -0.58704 -0.58704 -0.57422
Alpha occ. eigenvalues -- -0.57422 -0.57422 -0.57422 -0.57422 -0.52415
Alpha occ. eigenvalues -- -0.52415 -0.52415 -0.52415 -0.52415 -0.51022
Alpha occ. eigenvalues -- -0.51022 -0.51022 -0.51022 -0.51022 -0.49199
Alpha occ. eigenvalues -- -0.49199 -0.49199 -0.47555 -0.47555 -0.47555
Alpha occ. eigenvalues -- -0.47555 -0.37722 -0.37722 -0.37722 -0.37721
Alpha occ. eigenvalues -- -0.36634 -0.36634 -0.36634 -0.36634 -0.36634
Alpha occ. eigenvalues -- -0.30270 -0.30270 -0.30270 -0.30270 -0.30270
Alpha virt. eigenvalues -- -0.03107 -0.03107 -0.03107 0.02986 0.02986
Alpha virt. eigenvalues -- 0.02986 0.09212 0.09212 0.09212 0.09212
Alpha virt. eigenvalues -- 0.09212 0.09399 0.09399 0.09399 0.18209
Alpha virt. eigenvalues -- 0.18209 0.18209 0.18209 0.18209 0.21400
Alpha virt. eigenvalues -- 0.21400 0.21400 0.21400 0.24331 0.24331
Alpha virt. eigenvalues -- 0.24331 0.24331 0.27809 0.27809 0.27809
Alpha virt. eigenvalues -- 0.27863 0.27863 0.27863 0.31172 0.31172
Alpha virt. eigenvalues -- 0.31172 0.31172 0.31172 0.34710 0.34710
Alpha virt. eigenvalues -- 0.34710 0.35645 0.35645 0.35645 0.37751
Alpha virt. eigenvalues -- 0.37751 0.37751 0.37751 0.40835 0.40835
Alpha virt. eigenvalues -- 0.40835 0.40835 0.40835 0.44370 0.44370
Alpha virt. eigenvalues -- 0.44370 0.44370 0.47641 0.47641 0.47641
Alpha virt. eigenvalues -- 0.47641 0.47641 0.51736 0.51736 0.51736
Alpha virt. eigenvalues -- 0.53534 0.53534 0.53534 0.56968 0.56968
Alpha virt. eigenvalues -- 0.56968 0.58938 0.58938 0.58938 0.58938
Alpha virt. eigenvalues -- 0.58938 0.66721 0.66721 0.66721 0.69932
Alpha virt. eigenvalues -- 0.69932 0.69932 0.69932 0.70077 0.70077
Alpha virt. eigenvalues -- 0.70077 0.70077 0.70077 0.70599 0.70599
Alpha virt. eigenvalues -- 0.70599 0.70599 0.74201 0.74201 0.74201
Alpha virt. eigenvalues -- 0.77604 0.77604 0.77604 0.77604 0.79795
Alpha virt. eigenvalues -- 0.79795 0.79795 0.79795 0.79795 0.82882
Alpha virt. eigenvalues -- 0.82882 0.82882 0.82882 0.82882 0.83460
Alpha virt. eigenvalues -- 0.87479 0.88475 0.88475 0.88475 0.92225
Alpha virt. eigenvalues -- 0.92225 0.92225 0.92225 0.92225 0.92409
Alpha virt. eigenvalues -- 0.92409 0.92409 0.92452 0.92452 0.92452
Alpha virt. eigenvalues -- 0.93065 0.93065 0.93065 0.93065 0.94171
Alpha virt. eigenvalues -- 0.94171 0.94171 0.95434 0.95434 0.95434
Alpha virt. eigenvalues -- 0.95434 0.96223 0.96223 0.96223 0.96223
Alpha virt. eigenvalues -- 0.96771 0.96771 0.96771 0.96771 0.96771
Alpha virt. eigenvalues -- 0.98640 0.99287 0.99287 0.99287 0.99740
Alpha virt. eigenvalues -- 0.99740 0.99740 1.03418 1.03418 1.03418
Alpha virt. eigenvalues -- 1.03418 1.04489 1.04489 1.04489 1.04489
Alpha virt. eigenvalues -- 1.04489 1.05635 1.05635 1.05635 1.05695
Alpha virt. eigenvalues -- 1.05695 1.05695 1.05695 1.05695 1.05704
Alpha virt. eigenvalues -- 1.05704 1.05704 1.05704 1.05944 1.05944
Alpha virt. eigenvalues -- 1.05944 1.05944 1.05944 1.07509 1.07509
Alpha virt. eigenvalues -- 1.07509 1.07788 1.07788 1.07788 1.08114
Alpha virt. eigenvalues -- 1.08114 1.08114 1.08580 1.08580 1.08580
Alpha virt. eigenvalues -- 1.08580 1.08580 1.08669 1.08669 1.08669
Alpha virt. eigenvalues -- 1.08669 1.09091 1.09091 1.09091 1.09091
Alpha virt. eigenvalues -- 1.18236 1.18236 1.18236 1.19360 1.19360
Alpha virt. eigenvalues -- 1.19360 1.19360 1.19360 1.21861 1.21861
Alpha virt. eigenvalues -- 1.21861 1.22523 1.30311 1.30311 1.30311
Alpha virt. eigenvalues -- 1.30311 1.34787 1.34787 1.34787 1.34787
Alpha virt. eigenvalues -- 1.34787 1.34856 1.34856 1.34856 1.34856
Alpha virt. eigenvalues -- 1.34856 1.36550 1.36550 1.36550 1.36550
Alpha virt. eigenvalues -- 1.36550 1.36998 1.36998 1.36998 1.36998
Alpha virt. eigenvalues -- 1.42267 1.42267 1.42267 1.46004 1.46004
Alpha virt. eigenvalues -- 1.46004 1.46329 1.46329 1.46329 1.48974
Alpha virt. eigenvalues -- 1.48974 1.48974 1.49169 1.49169 1.49169
Alpha virt. eigenvalues -- 1.49169 1.49169 1.51681 1.51681 1.51681
Alpha virt. eigenvalues -- 1.51681 1.51681 1.54939 1.54939 1.54939
Alpha virt. eigenvalues -- 1.54939 1.55388 1.55388 1.55388 1.55388
Alpha virt. eigenvalues -- 1.56144 1.56144 1.56144 1.56144 1.56144
Alpha virt. eigenvalues -- 1.57440 1.57440 1.57440 1.59168 1.59168
Alpha virt. eigenvalues -- 1.59168 1.62260 1.62260 1.62260 1.63679
Alpha virt. eigenvalues -- 1.63679 1.63679 1.63679 1.63679 1.65786
Alpha virt. eigenvalues -- 1.65786 1.65786 1.65786 1.66076 1.66076
Alpha virt. eigenvalues -- 1.66076 1.66076 1.66076 1.66595 1.66595
Alpha virt. eigenvalues -- 1.66595 1.66596 1.68535 1.68535 1.68535
Alpha virt. eigenvalues -- 1.68535 1.68535 1.73751 1.73751 1.73751
Alpha virt. eigenvalues -- 1.76751 1.76751 1.76751 1.76751 1.77012
Alpha virt. eigenvalues -- 1.77012 1.77012 1.78162 1.78162 1.78162
Alpha virt. eigenvalues -- 1.89939 1.92673 1.92673 1.92673 1.92673
Alpha virt. eigenvalues -- 1.92771 1.92771 1.92771 1.92771 1.92771
Alpha virt. eigenvalues -- 2.17103 2.17103 2.17103 2.17103 2.17103
Alpha virt. eigenvalues -- 2.21881 2.21881 2.21881 2.22178 2.22178
Alpha virt. eigenvalues -- 2.22178 2.44291 2.44291 2.44291 2.44291
Alpha virt. eigenvalues -- 2.44291 2.52499 2.52499 2.52499 2.80295
Alpha virt. eigenvalues -- 2.80295 2.80295 2.80295 2.85421 2.85421
Alpha virt. eigenvalues -- 2.85421 2.85421 2.85421 3.30170 3.30170
Alpha virt. eigenvalues -- 3.30170 3.30170 3.52718 3.52718 3.52718
Condensed to atoms (all electrons):
Mulliken atomic charges:
1
1 C 0.000000
2 C 0.000000
3 C 0.000000
4 C 0.000000
5 C 0.000000
6 C 0.000000
7 C 0.000000
8 C 0.000000
9 C 0.000000
10 C 0.000000
11 C 0.000000
12 C 0.000000
13 C 0.000000
14 C 0.000000
15 C 0.000000
16 C 0.000000
17 C 0.000000
18 C 0.000000
19 C 0.000000
20 C 0.000000
21 C 0.000000
22 C 0.000000
23 C 0.000000
24 C 0.000000
25 C 0.000000
26 C 0.000000
27 C 0.000000
28 C 0.000000
29 C 0.000000
30 C 0.000000
31 C 0.000000
32 C 0.000000
33 C 0.000000
34 C 0.000000
35 C 0.000000
36 C 0.000000
37 C 0.000000
38 C 0.000000
39 C 0.000000
40 C 0.000000
41 C 0.000000
42 C 0.000000
43 C 0.000000
44 C 0.000000
45 C 0.000000
46 C 0.000000
47 C 0.000000
48 C 0.000000
49 C 0.000000
50 C 0.000000
51 C 0.000000
52 C 0.000000
53 C 0.000000
54 C 0.000000
55 C 0.000000
56 C 0.000000
57 C 0.000000
58 C 0.000000
59 C 0.000000
60 C 0.000000
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 C 0.000000
2 C 0.000000
3 C 0.000000
4 C 0.000000
5 C 0.000000
6 C 0.000000
7 C 0.000000
8 C 0.000000
9 C 0.000000
10 C 0.000000
11 C 0.000000
12 C 0.000000
13 C 0.000000
14 C 0.000000
15 C 0.000000
16 C 0.000000
17 C 0.000000
18 C 0.000000
19 C 0.000000
20 C 0.000000
21 C 0.000000
22 C 0.000000
23 C 0.000000
24 C 0.000000
25 C 0.000000
26 C 0.000000
27 C 0.000000
28 C 0.000000
29 C 0.000000
30 C 0.000000
31 C 0.000000
32 C 0.000000
33 C 0.000000
34 C 0.000000
35 C 0.000000
36 C 0.000000
37 C 0.000000
38 C 0.000000
39 C 0.000000
40 C 0.000000
41 C 0.000000
42 C 0.000000
43 C 0.000000
44 C 0.000000
45 C 0.000000
46 C 0.000000
47 C 0.000000
48 C 0.000000
49 C 0.000000
50 C 0.000000
51 C 0.000000
52 C 0.000000
53 C 0.000000
54 C 0.000000
55 C 0.000000
56 C 0.000000
57 C 0.000000
58 C 0.000000
59 C 0.000000
60 C 0.000000
Sum of Mulliken charges= 0.00000
Electronic spatial extent (au): <R**2>= 16970.5023
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= -351.2627 YY= -351.2627 ZZ= -351.2627
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= -9236.8597 YYYY= -9236.8597 ZZZZ= -9236.8597 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -3078.9525 XXZZ= -3078.9525 YYZZ= -3078.9525
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 8.330346528159D+03 E-N=-2.190301172436D+04 KE= 2.254826507321D+03
Symmetry AG KE= 3.441961177544D+02
Symmetry B1G KE= 2.610051491232D+02
Symmetry B2G KE= 2.610051491232D+02
Symmetry B3G KE= 2.610051491232D+02
Symmetry AU KE= 2.282212706952D+02
Symmetry B1U KE= 2.997978905006D+02
Symmetry B2U KE= 2.997978905006D+02
Symmetry B3U KE= 2.997978905006D+02
1\1\GINC-TITAN\SP\RHF\3-21G\C60\RRL581A\04-Sep-2005\0\\#HF/3-21G 6D 10
F SCF=TIGHT GFINPUT PUNCH=MO\\C60\\0,1\C,0,0.6955,0.,3.47958\C,0,-0.69
55,0.,3.47958\C,0,1.423,1.17712,3.02996\C,0,-1.423,1.17712,3.02996\C,0
,1.423,-1.17712,3.02996\C,0,-1.423,-1.17712,3.02996\C,0,0.7275,2.30246
,2.60012\C,0,-0.7275,2.30246,2.60012\C,0,0.7275,-2.30246,2.60012\C,0,-
0.7275,-2.30246,2.60012\C,0,2.60012,0.7275,2.30246\C,0,-2.60012,0.7275
,2.30246\C,0,2.60012,-0.7275,2.30246\C,0,-2.60012,-0.7275,2.30246\C,0,
1.17712,3.02996,1.423\C,0,-1.17712,3.02996,1.423\C,0,1.17712,-3.02996,
1.423\C,0,-1.17712,-3.02996,1.423\C,0,3.02996,-1.423,1.17712\C,0,3.029
96,1.423,1.17712\C,0,-3.02996,1.423,1.17712\C,0,-3.02996,-1.423,1.1771
2\C,0,2.30246,2.60012,0.7275\C,0,-2.30246,2.60012,0.7275\C,0,2.30246,-
2.60012,0.7275\C,0,-2.30246,-2.60012,0.7275\C,0,0.,3.47958,0.6955\C,0,
0.,-3.47958,0.6955\C,0,3.47958,0.6955,0.\C,0,-3.47958,0.6955,0.\C,0,3.
47958,-0.6955,0.\C,0,-3.47958,-0.6955,0.\C,0,0.,3.47958,-0.6955\C,0,0.
,-3.47958,-0.6955\C,0,2.30246,2.60012,-0.7275\C,0,-2.30246,2.60012,-0.
7275\C,0,2.30246,-2.60012,-0.7275\C,0,-2.30246,-2.60012,-0.7275\C,0,3.
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6\C,0,0.6955,0.,-3.47958\C,0,-0.6955,0.,-3.47958\\Version=SGI64-G03Rev
C.02\State=1-AG\HF=-2259.0322077\RMSD=7.590e-09\Dipole=0.,0.,0.\PG=TH
[3SGH(C4),X(C48)]\\@
IF YOU GET CONFUSED, LOGIC OUT YOUR DILEMMA
-- PICKER X-RAY CORP. DIGITAL PRINTER MANUAL CA. 1964
Job cpu time: 0 days 0 hours 3 minutes 59.8 seconds.
File lengths (MBytes): RWF= 169 Int= 0 D2E= 0 Chk= 22 Scr= 1
Normal termination of Gaussian 03 at Sun Sep 4 18:01:32 2005.
(5D15.8)
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