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NWChem/QA/tests/c60_ecp/c60_ecp.out
Huub Van Dam 97f303e6f8 HvD: In the CVS era the $Id: $ tags in the source code files would 
automatically be expanded to include useful information about the
checkin (including the file's revision number). With the switch over
to SVN this was lost because SVN only does this expansion if you 
explicitly ask for it (for every single file). 

I have added a script to the contrib directory that sets the appropriate
property to get SVN to do this expansion. This script will make it easy
to do this every time new source files are added. It is called
svn_expand_Id, the script contains some comments that explain the issue
and how it addresses this.  

This checkin sets this property for a subset of the relevant files
(trying to commit all files at once failed with svn crashing). 
In future the script will only affect those files for which the property
was not set before.
2010-10-29 18:04:21 +00:00

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argument 1 = c60_ecp.nw
============================== echo of input deck ==============================
# $Id$
echo
title "c60 with ECPs"
start c60
geometry
symmetry Ih
C -1.2287651 0.0 3.3143121 # bonds = 1.4445 and 1.3945 Angstrom
end
basis
C library SBKJC_VDZ_ECP
end
ecp
C library SBKJC_ECP
end
task scf
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.0
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2010
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = arcen
program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem
date = Tue Oct 26 19:50:31 2010
compiled = Tue_Oct_26_14:47:56_2010
source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev
nwchem branch = Development
input = c60_ecp.nw
prefix = c60.
data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/c60.db
status = startup
nproc = 4
time left = -1s
Memory information
------------------
heap = 16384001 doubles = 125.0 Mbytes
stack = 16384001 doubles = 125.0 Mbytes
global = 32768000 doubles = 250.0 Mbytes (distinct from heap & stack)
total = 65536002 doubles = 500.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir
0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir
NWChem Input Module
-------------------
c60 with ECPs
-------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.22876510 0.00000000 3.31431210
2 C 6.0000 -0.37970930 -1.16862506 3.31431210
3 C 6.0000 0.99409185 -0.72225000 3.31431210
4 C 6.0000 0.99409185 0.72225000 3.31431210
5 C 6.0000 -0.37970930 1.16862506 3.31431210
6 C 6.0000 1.57397808 -2.58806202 1.82182775
7 C 6.0000 2.33339667 -2.58806202 0.59306265
8 C 6.0000 3.18245248 -1.41943696 0.59306265
9 C 6.0000 2.94777922 -0.69718696 1.82182775
10 C 6.0000 1.95368738 -1.41943696 2.58124635
11 C 6.0000 2.79459970 -1.16862506 -1.82182775
12 C 6.0000 2.41489040 0.00000000 -2.58124635
13 C 6.0000 2.79459970 1.16862506 -1.82182775
14 C 6.0000 3.40898225 0.72225000 -0.59306265
15 C 6.0000 3.40898225 -0.72225000 -0.59306265
16 C 6.0000 0.74624217 2.29669725 -2.58124635
17 C 6.0000 -2.33339667 -2.58806202 -0.59306265
18 C 6.0000 -3.18245248 -1.41943696 -0.59306265
19 C 6.0000 -2.94777922 -0.69718696 -1.82182775
20 C 6.0000 -1.95368738 -1.41943696 -2.58124635
21 C 6.0000 -1.57397808 -2.58806202 -1.82182775
22 C 6.0000 -3.18245248 1.41943696 -0.59306265
23 C 6.0000 -2.33339667 2.58806202 -0.59306265
24 C 6.0000 -1.57397808 2.58806202 -1.82182775
25 C 6.0000 -1.95368738 1.41943696 -2.58124635
26 C 6.0000 -2.94777922 0.69718696 -1.82182775
27 C 6.0000 0.36653288 3.46532231 -0.59306265
28 C 6.0000 1.74033402 3.01894726 -0.59306265
29 C 6.0000 1.97500727 2.29669725 -1.82182775
30 C 6.0000 -0.24784967 3.01894726 -1.82182775
31 C 6.0000 -0.74624217 -2.29669725 2.58124635
32 C 6.0000 -1.97500727 -2.29669725 1.82182775
33 C 6.0000 -1.74033402 -3.01894726 0.59306265
34 C 6.0000 -0.36653288 -3.46532231 0.59306265
35 C 6.0000 0.24784967 -3.01894726 1.82182775
36 C 6.0000 -0.99409185 0.72225000 -3.31431210
37 C 6.0000 0.37970930 1.16862506 -3.31431210
38 C 6.0000 1.22876510 0.00000000 -3.31431210
39 C 6.0000 0.37970930 -1.16862506 -3.31431210
40 C 6.0000 -0.99409185 -0.72225000 -3.31431210
41 C 6.0000 -1.97500727 2.29669725 1.82182775
42 C 6.0000 -0.74624217 2.29669725 2.58124635
43 C 6.0000 0.24784967 3.01894726 1.82182775
44 C 6.0000 -0.36653288 3.46532231 0.59306265
45 C 6.0000 -1.74033402 3.01894726 0.59306265
46 C 6.0000 1.95368738 1.41943696 2.58124635
47 C 6.0000 2.94777922 0.69718696 1.82182775
48 C 6.0000 3.18245248 1.41943696 0.59306265
49 C 6.0000 2.33339667 2.58806202 0.59306265
50 C 6.0000 1.57397808 2.58806202 1.82182775
51 C 6.0000 -2.79459970 -1.16862506 1.82182775
52 C 6.0000 -2.41489040 0.00000000 2.58124635
53 C 6.0000 -2.79459970 1.16862506 1.82182775
54 C 6.0000 -3.40898225 0.72225000 0.59306265
55 C 6.0000 -3.40898225 -0.72225000 0.59306265
56 C 6.0000 0.36653288 -3.46532231 -0.59306265
57 C 6.0000 -0.24784967 -3.01894726 -1.82182775
58 C 6.0000 0.74624217 -2.29669725 -2.58124635
59 C 6.0000 1.97500727 -2.29669725 -1.82182775
60 C 6.0000 1.74033402 -3.01894726 -0.59306265
Atomic Mass
-----------
C 12.000000
Effective nuclear repulsion energy (a.u.) 8362.6760611738
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Symmetry information
--------------------
Group name Ih
Group number 46
Group order 120
No. of unique centers 1
Symmetry unique atoms
1
XYZ format geometry
-------------------
60
geometry
C -1.22876510 0.00000000 3.31431210
C -0.37970930 -1.16862506 3.31431210
C 0.99409185 -0.72225000 3.31431210
C 0.99409185 0.72225000 3.31431210
C -0.37970930 1.16862506 3.31431210
C 1.57397808 -2.58806202 1.82182775
C 2.33339667 -2.58806202 0.59306265
C 3.18245248 -1.41943696 0.59306265
C 2.94777922 -0.69718696 1.82182775
C 1.95368738 -1.41943696 2.58124635
C 2.79459970 -1.16862506 -1.82182775
C 2.41489040 0.00000000 -2.58124635
C 2.79459970 1.16862506 -1.82182775
C 3.40898225 0.72225000 -0.59306265
C 3.40898225 -0.72225000 -0.59306265
C 0.74624217 2.29669725 -2.58124635
C -2.33339667 -2.58806202 -0.59306265
C -3.18245248 -1.41943696 -0.59306265
C -2.94777922 -0.69718696 -1.82182775
C -1.95368738 -1.41943696 -2.58124635
C -1.57397808 -2.58806202 -1.82182775
C -3.18245248 1.41943696 -0.59306265
C -2.33339667 2.58806202 -0.59306265
C -1.57397808 2.58806202 -1.82182775
C -1.95368738 1.41943696 -2.58124635
C -2.94777922 0.69718696 -1.82182775
C 0.36653288 3.46532231 -0.59306265
C 1.74033402 3.01894726 -0.59306265
C 1.97500727 2.29669725 -1.82182775
C -0.24784967 3.01894726 -1.82182775
C -0.74624217 -2.29669725 2.58124635
C -1.97500727 -2.29669725 1.82182775
C -1.74033402 -3.01894726 0.59306265
C -0.36653288 -3.46532231 0.59306265
C 0.24784967 -3.01894726 1.82182775
C -0.99409185 0.72225000 -3.31431210
C 0.37970930 1.16862506 -3.31431210
C 1.22876510 0.00000000 -3.31431210
C 0.37970930 -1.16862506 -3.31431210
C -0.99409185 -0.72225000 -3.31431210
C -1.97500727 2.29669725 1.82182775
C -0.74624217 2.29669725 2.58124635
C 0.24784967 3.01894726 1.82182775
C -0.36653288 3.46532231 0.59306265
C -1.74033402 3.01894726 0.59306265
C 1.95368738 1.41943696 2.58124635
C 2.94777922 0.69718696 1.82182775
C 3.18245248 1.41943696 0.59306265
C 2.33339667 2.58806202 0.59306265
C 1.57397808 2.58806202 1.82182775
C -2.79459970 -1.16862506 1.82182775
C -2.41489040 0.00000000 2.58124635
C -2.79459970 1.16862506 1.82182775
C -3.40898225 0.72225000 0.59306265
C -3.40898225 -0.72225000 0.59306265
C 0.36653288 -3.46532231 -0.59306265
C -0.24784967 -3.01894726 -1.82182775
C 0.74624217 -2.29669725 -2.58124635
C 1.97500727 -2.29669725 -1.82182775
C 1.74033402 -3.01894726 -0.59306265
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.72971 | 1.44450
3 C | 2 C | 2.72971 | 1.44450
4 C | 3 C | 2.72971 | 1.44450
5 C | 1 C | 2.72971 | 1.44450
5 C | 4 C | 2.72971 | 1.44450
7 C | 6 C | 2.72971 | 1.44450
8 C | 7 C | 2.72971 | 1.44450
9 C | 8 C | 2.72971 | 1.44450
10 C | 3 C | 2.63498 | 1.39437
10 C | 6 C | 2.72971 | 1.44450
10 C | 9 C | 2.72971 | 1.44450
12 C | 11 C | 2.72971 | 1.44450
13 C | 12 C | 2.72971 | 1.44450
14 C | 13 C | 2.72971 | 1.44450
15 C | 8 C | 2.63498 | 1.39437
15 C | 11 C | 2.72971 | 1.44450
15 C | 14 C | 2.72971 | 1.44450
18 C | 17 C | 2.72971 | 1.44450
19 C | 18 C | 2.72971 | 1.44450
20 C | 19 C | 2.72971 | 1.44450
21 C | 17 C | 2.72971 | 1.44450
21 C | 20 C | 2.72971 | 1.44450
23 C | 22 C | 2.72971 | 1.44450
24 C | 23 C | 2.72971 | 1.44450
25 C | 24 C | 2.72971 | 1.44450
26 C | 19 C | 2.63498 | 1.39437
26 C | 22 C | 2.72971 | 1.44450
26 C | 25 C | 2.72971 | 1.44450
28 C | 27 C | 2.72971 | 1.44450
29 C | 13 C | 2.63498 | 1.39437
29 C | 16 C | 2.72971 | 1.44450
29 C | 28 C | 2.72971 | 1.44450
30 C | 16 C | 2.72971 | 1.44450
30 C | 24 C | 2.63498 | 1.39437
30 C | 27 C | 2.72971 | 1.44450
31 C | 2 C | 2.63498 | 1.39437
32 C | 31 C | 2.72971 | 1.44450
33 C | 17 C | 2.63498 | 1.39437
33 C | 32 C | 2.72971 | 1.44450
34 C | 33 C | 2.72971 | 1.44450
35 C | 6 C | 2.63498 | 1.39437
35 C | 31 C | 2.72971 | 1.44450
35 C | 34 C | 2.72971 | 1.44450
36 C | 25 C | 2.63498 | 1.39437
37 C | 16 C | 2.63498 | 1.39437
37 C | 36 C | 2.72971 | 1.44450
38 C | 12 C | 2.63498 | 1.39437
38 C | 37 C | 2.72971 | 1.44450
39 C | 38 C | 2.72971 | 1.44450
40 C | 20 C | 2.63498 | 1.39437
40 C | 36 C | 2.72971 | 1.44450
40 C | 39 C | 2.72971 | 1.44450
42 C | 5 C | 2.63498 | 1.39437
42 C | 41 C | 2.72971 | 1.44450
43 C | 42 C | 2.72971 | 1.44450
44 C | 27 C | 2.63498 | 1.39437
44 C | 43 C | 2.72971 | 1.44450
45 C | 23 C | 2.63498 | 1.39437
45 C | 41 C | 2.72971 | 1.44450
45 C | 44 C | 2.72971 | 1.44450
46 C | 4 C | 2.63498 | 1.39437
47 C | 9 C | 2.63498 | 1.39437
47 C | 46 C | 2.72971 | 1.44450
48 C | 14 C | 2.63498 | 1.39437
48 C | 47 C | 2.72971 | 1.44450
49 C | 28 C | 2.63498 | 1.39437
49 C | 48 C | 2.72971 | 1.44450
50 C | 43 C | 2.63498 | 1.39437
50 C | 46 C | 2.72971 | 1.44450
50 C | 49 C | 2.72971 | 1.44450
51 C | 32 C | 2.63498 | 1.39437
52 C | 1 C | 2.63498 | 1.39437
52 C | 51 C | 2.72971 | 1.44450
53 C | 41 C | 2.63498 | 1.39437
53 C | 52 C | 2.72971 | 1.44450
54 C | 22 C | 2.63498 | 1.39437
54 C | 53 C | 2.72971 | 1.44450
55 C | 18 C | 2.63498 | 1.39437
55 C | 51 C | 2.72971 | 1.44450
55 C | 54 C | 2.72971 | 1.44450
56 C | 34 C | 2.63498 | 1.39437
57 C | 21 C | 2.63498 | 1.39437
57 C | 56 C | 2.72971 | 1.44450
58 C | 39 C | 2.63498 | 1.39437
58 C | 57 C | 2.72971 | 1.44450
59 C | 11 C | 2.63498 | 1.39437
59 C | 58 C | 2.72971 | 1.44450
60 C | 7 C | 2.63498 | 1.39437
60 C | 56 C | 2.72971 | 1.44450
60 C | 59 C | 2.72971 | 1.44450
------------------------------------------------------------------------------
number of included internuclear distances: 90
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 5 C | 108.00
2 C | 1 C | 52 C | 120.00
5 C | 1 C | 52 C | 120.00
1 C | 2 C | 3 C | 108.00
1 C | 2 C | 31 C | 120.00
3 C | 2 C | 31 C | 120.00
2 C | 3 C | 4 C | 108.00
2 C | 3 C | 10 C | 120.00
4 C | 3 C | 10 C | 120.00
3 C | 4 C | 5 C | 108.00
3 C | 4 C | 46 C | 120.00
5 C | 4 C | 46 C | 120.00
1 C | 5 C | 4 C | 108.00
1 C | 5 C | 42 C | 120.00
4 C | 5 C | 42 C | 120.00
7 C | 6 C | 10 C | 108.00
7 C | 6 C | 35 C | 120.00
10 C | 6 C | 35 C | 120.00
6 C | 7 C | 8 C | 108.00
6 C | 7 C | 60 C | 120.00
8 C | 7 C | 60 C | 120.00
7 C | 8 C | 9 C | 108.00
7 C | 8 C | 15 C | 120.00
9 C | 8 C | 15 C | 120.00
8 C | 9 C | 10 C | 108.00
8 C | 9 C | 47 C | 120.00
10 C | 9 C | 47 C | 120.00
3 C | 10 C | 6 C | 120.00
3 C | 10 C | 9 C | 120.00
6 C | 10 C | 9 C | 108.00
12 C | 11 C | 15 C | 108.00
12 C | 11 C | 59 C | 120.00
15 C | 11 C | 59 C | 120.00
11 C | 12 C | 13 C | 108.00
11 C | 12 C | 38 C | 120.00
13 C | 12 C | 38 C | 120.00
12 C | 13 C | 14 C | 108.00
12 C | 13 C | 29 C | 120.00
14 C | 13 C | 29 C | 120.00
13 C | 14 C | 15 C | 108.00
13 C | 14 C | 48 C | 120.00
15 C | 14 C | 48 C | 120.00
8 C | 15 C | 11 C | 120.00
8 C | 15 C | 14 C | 120.00
11 C | 15 C | 14 C | 108.00
29 C | 16 C | 30 C | 108.00
29 C | 16 C | 37 C | 120.00
30 C | 16 C | 37 C | 120.00
18 C | 17 C | 21 C | 108.00
18 C | 17 C | 33 C | 120.00
21 C | 17 C | 33 C | 120.00
17 C | 18 C | 19 C | 108.00
17 C | 18 C | 55 C | 120.00
19 C | 18 C | 55 C | 120.00
18 C | 19 C | 20 C | 108.00
18 C | 19 C | 26 C | 120.00
20 C | 19 C | 26 C | 120.00
19 C | 20 C | 21 C | 108.00
19 C | 20 C | 40 C | 120.00
21 C | 20 C | 40 C | 120.00
17 C | 21 C | 20 C | 108.00
17 C | 21 C | 57 C | 120.00
20 C | 21 C | 57 C | 120.00
23 C | 22 C | 26 C | 108.00
23 C | 22 C | 54 C | 120.00
26 C | 22 C | 54 C | 120.00
22 C | 23 C | 24 C | 108.00
22 C | 23 C | 45 C | 120.00
24 C | 23 C | 45 C | 120.00
23 C | 24 C | 25 C | 108.00
23 C | 24 C | 30 C | 120.00
25 C | 24 C | 30 C | 120.00
24 C | 25 C | 26 C | 108.00
24 C | 25 C | 36 C | 120.00
26 C | 25 C | 36 C | 120.00
19 C | 26 C | 22 C | 120.00
19 C | 26 C | 25 C | 120.00
22 C | 26 C | 25 C | 108.00
28 C | 27 C | 30 C | 108.00
28 C | 27 C | 44 C | 120.00
30 C | 27 C | 44 C | 120.00
27 C | 28 C | 29 C | 108.00
27 C | 28 C | 49 C | 120.00
29 C | 28 C | 49 C | 120.00
13 C | 29 C | 16 C | 120.00
13 C | 29 C | 28 C | 120.00
16 C | 29 C | 28 C | 108.00
16 C | 30 C | 24 C | 120.00
16 C | 30 C | 27 C | 108.00
24 C | 30 C | 27 C | 120.00
2 C | 31 C | 32 C | 120.00
2 C | 31 C | 35 C | 120.00
32 C | 31 C | 35 C | 108.00
31 C | 32 C | 33 C | 108.00
31 C | 32 C | 51 C | 120.00
33 C | 32 C | 51 C | 120.00
17 C | 33 C | 32 C | 120.00
17 C | 33 C | 34 C | 120.00
32 C | 33 C | 34 C | 108.00
33 C | 34 C | 35 C | 108.00
33 C | 34 C | 56 C | 120.00
35 C | 34 C | 56 C | 120.00
6 C | 35 C | 31 C | 120.00
6 C | 35 C | 34 C | 120.00
31 C | 35 C | 34 C | 108.00
25 C | 36 C | 37 C | 120.00
25 C | 36 C | 40 C | 120.00
37 C | 36 C | 40 C | 108.00
16 C | 37 C | 36 C | 120.00
16 C | 37 C | 38 C | 120.00
36 C | 37 C | 38 C | 108.00
12 C | 38 C | 37 C | 120.00
12 C | 38 C | 39 C | 120.00
37 C | 38 C | 39 C | 108.00
38 C | 39 C | 40 C | 108.00
38 C | 39 C | 58 C | 120.00
40 C | 39 C | 58 C | 120.00
20 C | 40 C | 36 C | 120.00
20 C | 40 C | 39 C | 120.00
36 C | 40 C | 39 C | 108.00
42 C | 41 C | 45 C | 108.00
42 C | 41 C | 53 C | 120.00
45 C | 41 C | 53 C | 120.00
5 C | 42 C | 41 C | 120.00
5 C | 42 C | 43 C | 120.00
41 C | 42 C | 43 C | 108.00
42 C | 43 C | 44 C | 108.00
42 C | 43 C | 50 C | 120.00
44 C | 43 C | 50 C | 120.00
27 C | 44 C | 43 C | 120.00
27 C | 44 C | 45 C | 120.00
43 C | 44 C | 45 C | 108.00
23 C | 45 C | 41 C | 120.00
23 C | 45 C | 44 C | 120.00
41 C | 45 C | 44 C | 108.00
4 C | 46 C | 47 C | 120.00
4 C | 46 C | 50 C | 120.00
47 C | 46 C | 50 C | 108.00
9 C | 47 C | 46 C | 120.00
9 C | 47 C | 48 C | 120.00
46 C | 47 C | 48 C | 108.00
14 C | 48 C | 47 C | 120.00
14 C | 48 C | 49 C | 120.00
47 C | 48 C | 49 C | 108.00
28 C | 49 C | 48 C | 120.00
28 C | 49 C | 50 C | 120.00
48 C | 49 C | 50 C | 108.00
43 C | 50 C | 46 C | 120.00
43 C | 50 C | 49 C | 120.00
46 C | 50 C | 49 C | 108.00
32 C | 51 C | 52 C | 120.00
32 C | 51 C | 55 C | 120.00
52 C | 51 C | 55 C | 108.00
1 C | 52 C | 51 C | 120.00
1 C | 52 C | 53 C | 120.00
51 C | 52 C | 53 C | 108.00
41 C | 53 C | 52 C | 120.00
41 C | 53 C | 54 C | 120.00
52 C | 53 C | 54 C | 108.00
22 C | 54 C | 53 C | 120.00
22 C | 54 C | 55 C | 120.00
53 C | 54 C | 55 C | 108.00
18 C | 55 C | 51 C | 120.00
18 C | 55 C | 54 C | 120.00
51 C | 55 C | 54 C | 108.00
34 C | 56 C | 57 C | 120.00
34 C | 56 C | 60 C | 120.00
57 C | 56 C | 60 C | 108.00
21 C | 57 C | 56 C | 120.00
21 C | 57 C | 58 C | 120.00
56 C | 57 C | 58 C | 108.00
39 C | 58 C | 57 C | 120.00
39 C | 58 C | 59 C | 120.00
57 C | 58 C | 59 C | 108.00
11 C | 59 C | 58 C | 120.00
11 C | 59 C | 60 C | 120.00
58 C | 59 C | 60 C | 108.00
7 C | 60 C | 56 C | 120.00
7 C | 60 C | 59 C | 120.00
56 C | 60 C | 59 C | 108.00
------------------------------------------------------------------------------
number of included internuclear angles: 180
==============================================================================
library name resolved from: .nwchemrc
library file name is: </home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/basis/libraries/>
Basis "ao basis" -> "" (cartesian)
-----
C (Carbon)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 4.28600000E+00 -0.147220
1 S 1.04600000E+00 0.081250
1 S 3.44700000E-01 0.713600
2 P 4.28600000E+00 0.102570
2 P 1.04600000E+00 0.329870
2 P 3.44700000E-01 0.482120
3 S 1.12800000E-01 0.315210
4 P 1.12800000E-01 0.315930
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C SBKJC VDZ ECP 4 8 2s2p
library name resolved from: .nwchemrc
library file name is: </home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/basis/libraries/>
ECP "ecp basis" -> "" (cartesian)
-----
C (Carbon) Replaces 2 electrons
-----------------------------------
R-exponent Exponent Coefficients
------------ ---------------------------------------------------------
1 U L 1.00 8.564680 -0.893710
2 U-s 0.00 2.814970 1.929260
2 U-s 2.00 8.112960 14.881990
NWChem SCF Module
-----------------
c60 with ECPs
ao basis = "ao basis"
functions = 480
atoms = 60
closed shells = 120
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = atomic
output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/c60.movecs
use symmetry = T
symmetry adapt = T
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C SBKJC VDZ ECP 4 8 2s2p
Symmetry analysis of basis
--------------------------
ag 6
t1g 30
t2g 30
gg 64
hg 110
au 2
t1u 42
t2u 42
gu 64
hu 90
Forming initial guess at 3.1s
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -178.37146217
Non-variational initial energy
------------------------------
Total energy = -260.884714
1-e energy = -7420.474671
2-e energy = 3442.845041
HOMO = -1.594210
LUMO = -1.522914
Symmetry analysis of molecular orbitals - initial
-------------------------------------------------
Numbering of irreducible representations:
1 ag 2 t1g 3 t2g 4 gg 5 hg
6 au 7 t1u 8 t2u 9 gu 10 hu
Orbital symmetries:
1 ag 2 t1u 3 t1u 4 t1u 5 hg
6 hg 7 hg 8 hg 9 hg 10 t2u
11 t2u 12 t2u 13 gu 14 gu 15 gu
16 gu 17 hg 18 hg 19 hg 20 hg
21 hg 22 gg 23 gg 24 gg 25 gg
26 t1u 27 t1u 28 t1u 29 hu 30 hu
31 hu 32 hu 33 hu 34 t2u 35 t2u
36 t2u 37 t1g 38 t1g 39 t1g 40 hg
41 hg 42 hg 43 hg 44 hg 45 ag
46 gg 47 gg 48 gg 49 gg 50 hu
51 hu 52 hu 53 hu 54 hu 55 t1u
56 t1u 57 t1u 58 t2u 59 t2u 60 t2u
61 gu 62 gu 63 gu 64 gu 65 hg
66 hg 67 hg 68 hg 69 hg 70 gg
71 gg 72 gg 73 gg 74 gu 75 gu
76 gu 77 gu 78 t2g 79 t2g 80 t2g
81 ag 82 hg 83 hg 84 hg 85 hg
86 hg 87 hu 88 hu 89 hu 90 hu
91 hu 92 t1u 93 t1u 94 t1u 95 hg
96 hg 97 hg 98 hg 99 hg 100 t2u
101 t2u 102 t2u 103 gu 104 gu 105 gu
106 gu 107 hg 108 hg 109 hg 110 hg
111 hg 112 gg 113 gg 114 gg 115 gg
116 hu 117 hu 118 hu 119 hu 120 hu
121 t1u 122 t1u 123 t1u 124 t1g 125 t1g
126 t1g 127 hg 128 hg 129 hg 130 hg
Starting SCF solution at 16.7s
----------------------------------------------
Quadratically convergent ROHF
Convergence threshold : 1.000E-04
Maximum no. of iterations : 30
Final Fock-matrix accuracy: 1.000E-07
----------------------------------------------
Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/c60.aoints.0
Record size in doubles = 65536 No. of integs per rec = 32766
Max. records in memory = 0 Max. records in file = 20840
No. of bits per label = 16 No. of bits per value = 64
#quartets = 3.024D+06 #integrals = 4.567D+07 #direct = 0.0% #cached =100.0%
File balance: exchanges= 4 moved= 47 time= 0.0
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -320.3349851819 8.62D+00 1.11D+00 32.4
2 -327.3494546827 3.64D+00 5.90D-01 37.0
3 -327.7140774348 1.41D+00 2.51D-01 40.7
4 -327.8455044221 8.19D-01 1.30D-01 44.4
5 -327.8680056000 7.32D-02 9.07D-03 46.4
6 -327.8686440073 2.64D-03 4.48D-04 52.6
7 -327.8686450735 3.95D-06 5.03D-07 61.6
Final RHF results
------------------
Total SCF energy = -327.868645073524
One-electron energy = -7905.184436634574
Two-electron energy = 3860.570875483850
Nuclear repulsion energy = 3716.744916077200
Time for solution = 46.1s
Symmetry analysis of molecular orbitals - final
-----------------------------------------------
Numbering of irreducible representations:
1 ag 2 t1g 3 t2g 4 gg 5 hg
6 au 7 t1u 8 t2u 9 gu 10 hu
Orbital symmetries:
1 ag 2 t1u 3 t1u 4 t1u 5 hg
6 hg 7 hg 8 hg 9 hg 10 t2u
11 t2u 12 t2u 13 gu 14 gu 15 gu
16 gu 17 hg 18 hg 19 hg 20 hg
21 hg 22 gg 23 gg 24 gg 25 gg
26 hu 27 hu 28 hu 29 hu 30 hu
31 t1u 32 t1u 33 t1u 34 t2u 35 t2u
36 t2u 37 t1g 38 t1g 39 t1g 40 hg
41 hg 42 hg 43 hg 44 hg 45 ag
46 gg 47 gg 48 gg 49 gg 50 hu
51 hu 52 hu 53 hu 54 hu 55 t1u
56 t1u 57 t1u 58 t2u 59 t2u 60 t2u
61 ag 62 gu 63 gu 64 gu 65 gu
66 t1u 67 t1u 68 t1u 69 hg 70 hg
71 hg 72 hg 73 hg 74 gg 75 gg
76 gg 77 gg 78 t2g 79 t2g 80 t2g
81 gu 82 gu 83 gu 84 gu 85 hg
86 hg 87 hg 88 hg 89 hg 90 hg
91 hg 92 hg 93 hg 94 hg 95 hu
96 hu 97 hu 98 hu 99 hu 100 t2u
101 t2u 102 t2u 103 gu 104 gu 105 gu
106 gu 107 gg 108 gg 109 gg 110 gg
111 hg 112 hg 113 hg 114 hg 115 hg
116 hu 117 hu 118 hu 119 hu 120 hu
121 t1u 122 t1u 123 t1u 124 t1g 125 t1g
126 t1g 127 t2u 128 t2u 129 t2u 130 hg
Final eigenvalues
-----------------
1
1 -1.3460
2 -1.3209
3 -1.3209
4 -1.3209
5 -1.2723
6 -1.2723
7 -1.2723
8 -1.2723
9 -1.2723
10 -1.2211
11 -1.2211
12 -1.2211
13 -1.1788
14 -1.1788
15 -1.1788
16 -1.1788
17 -1.1129
18 -1.1129
19 -1.1129
20 -1.1129
21 -1.1129
22 -1.0924
23 -1.0924
24 -1.0924
25 -1.0924
26 -1.0225
27 -1.0225
28 -1.0225
29 -1.0225
30 -1.0225
31 -0.9936
32 -0.9936
33 -0.9936
34 -0.9295
35 -0.9295
36 -0.9295
37 -0.8939
38 -0.8939
39 -0.8939
40 -0.8874
41 -0.8874
42 -0.8874
43 -0.8874
44 -0.8874
45 -0.8367
46 -0.7911
47 -0.7911
48 -0.7911
49 -0.7911
50 -0.7679
51 -0.7679
52 -0.7679
53 -0.7679
54 -0.7679
55 -0.7383
56 -0.7383
57 -0.7383
58 -0.6991
59 -0.6991
60 -0.6991
61 -0.6799
62 -0.6715
63 -0.6715
64 -0.6715
65 -0.6715
66 -0.6479
67 -0.6479
68 -0.6479
69 -0.6475
70 -0.6475
71 -0.6475
72 -0.6475
73 -0.6475
74 -0.6291
75 -0.6291
76 -0.6291
77 -0.6291
78 -0.6168
79 -0.6168
80 -0.6168
81 -0.5922
82 -0.5922
83 -0.5922
84 -0.5922
85 -0.5856
86 -0.5856
87 -0.5856
88 -0.5856
89 -0.5856
90 -0.5330
91 -0.5330
92 -0.5330
93 -0.5330
94 -0.5330
95 -0.5192
96 -0.5192
97 -0.5192
98 -0.5192
99 -0.5192
100 -0.5039
101 -0.5039
102 -0.5039
103 -0.4843
104 -0.4843
105 -0.4843
106 -0.4843
107 -0.3850
108 -0.3850
109 -0.3850
110 -0.3850
111 -0.3755
112 -0.3755
113 -0.3755
114 -0.3755
115 -0.3755
116 -0.3094
117 -0.3094
118 -0.3094
119 -0.3094
120 -0.3094
121 -0.0474
122 -0.0474
123 -0.0474
124 0.0146
125 0.0146
126 0.0146
127 0.0780
128 0.0780
129 0.0780
130 0.0796
ROHF Final Molecular Orbital Analysis
-------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.345958D+00 Symmetry=ag
MO Center= 4.6D-16, -2.9D-17, -1.1D-16, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.083921 11 C s 153 0.083921 20 C s
169 0.083921 22 C s 353 0.083921 45 C s
9 0.083921 2 C s 89 0.083921 12 C s
105 0.083921 14 C s 121 0.083921 16 C s
129 0.083921 17 C s 145 0.083921 19 C s
Vector 2 Occ=2.000000D+00 E=-1.320874D+00 Symmetry=t1u
MO Center= -3.1D-16, 1.2D-16, 8.9D-16, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.143157 5 C s 305 -0.143157 39 C s
1 0.142663 1 C s 297 -0.142663 38 C s
Vector 3 Occ=2.000000D+00 E=-1.320874D+00 Symmetry=t1u
MO Center= 3.6D-16, 6.9D-17, 1.9D-16, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 0.139064 19 C s 369 -0.139064 47 C s
65 -0.137757 9 C s 201 0.137757 26 C s
377 -0.133878 48 C s 137 0.133878 18 C s
57 -0.131528 8 C s 169 0.131528 22 C s
105 -0.126070 14 C s 433 0.126070 55 C s
Vector 4 Occ=2.000000D+00 E=-1.320874D+00 Symmetry=t1u
MO Center= 1.5D-16, 3.6D-16, 5.6D-17, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 0.146203 34 C s 209 -0.146203 27 C s
233 -0.139079 30 C s 273 0.139079 35 C s
217 -0.132625 28 C s 257 0.132625 33 C s
Vector 5 Occ=2.000000D+00 E=-1.272275D+00 Symmetry=hg
MO Center= 4.9D-16, 1.5D-16, -3.3D-16, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.178224 1 C s 297 0.178224 38 C s
305 0.152357 39 C s 33 0.152357 5 C s
Vector 6 Occ=2.000000D+00 E=-1.272275D+00 Symmetry=hg
MO Center= -6.3D-15, 2.6D-14, 2.2D-15, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
401 0.159165 51 C s 97 0.159165 13 C s
Vector 7 Occ=2.000000D+00 E=-1.272275D+00 Symmetry=hg
MO Center= -8.3D-17, -1.5D-16, 4.2D-16, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 0.160840 41 C s 465 0.160840 59 C s
241 -0.154118 31 C s 121 -0.154118 16 C s
225 -0.152718 29 C s 249 -0.152718 32 C s
Vector 8 Occ=2.000000D+00 E=-1.272275D+00 Symmetry=hg
MO Center= 2.8D-17, -7.5D-16, 2.1D-16, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.169834 6 C s 185 0.169834 24 C s
73 0.167952 10 C s 193 0.167952 25 C s
Vector 9 Occ=2.000000D+00 E=-1.272275D+00 Symmetry=hg
MO Center= -7.3D-15, 5.7D-15, 1.1D-14, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 0.171531 34 C s 209 0.171531 27 C s
345 0.164577 44 C s 441 0.164577 56 C s
Vector 10 Occ=2.000000D+00 E=-1.221089D+00 Symmetry=t2u
MO Center= 1.8D-15, -2.8D-15, -6.7D-16, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
393 -0.146476 50 C s 161 0.146476 21 C s
137 0.145731 18 C s 377 -0.145731 48 C s
145 0.140237 19 C s 369 -0.140237 47 C s
361 -0.139032 46 C s 153 0.139032 20 C s
385 -0.135637 49 C s 129 0.135637 17 C s
Vector 11 Occ=2.000000D+00 E=-1.221089D+00 Symmetry=t2u
MO Center= -1.0D-15, -2.2D-15, -3.9D-16, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.139594 9 C s 201 -0.139594 26 C s
185 -0.138537 24 C s 41 0.138537 6 C s
289 0.136792 37 C s 9 -0.136792 2 C s
313 0.135735 40 C s 25 -0.135735 4 C s
Vector 12 Occ=2.000000D+00 E=-1.221089D+00 Symmetry=t2u
MO Center= 9.3D-15, -5.3D-16, -9.7D-15, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.138339 28 C s 257 -0.138339 33 C s
473 0.137100 60 C s 353 -0.137100 45 C s
89 -0.133833 12 C s 409 0.133833 52 C s
Vector 13 Occ=2.000000D+00 E=-1.178805D+00 Symmetry=gu
MO Center= 1.1D-15, -1.1D-14, -6.2D-15, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 0.164656 39 C s 33 -0.164656 5 C s
457 0.159136 58 C s 329 -0.159136 42 C s
9 0.154992 2 C s 289 -0.154992 37 C s
121 -0.154848 16 C s 241 0.154848 31 C s
Vector 14 Occ=2.000000D+00 E=-1.178805D+00 Symmetry=gu
MO Center= -1.2D-14, -2.0D-14, -1.9D-14, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.156115 11 C s 417 -0.156115 53 C s
Vector 15 Occ=2.000000D+00 E=-1.178805D+00 Symmetry=gu
MO Center= 3.7D-14, -2.5D-14, 7.7D-14, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.154269 1 C s 297 -0.154269 38 C s
Vector 16 Occ=2.000000D+00 E=-1.178805D+00 Symmetry=gu
MO Center= 1.0D-15, -5.3D-16, 3.3D-16, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.165619 9 C s 201 -0.165619 26 C s
369 0.162287 47 C s 145 -0.162287 19 C s
Vector 17 Occ=2.000000D+00 E=-1.112910D+00 Symmetry=hg
MO Center= -2.6D-14, 3.9D-15, -1.6D-14, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.154488 38 C s 1 0.154488 1 C s
177 0.153421 23 C s 49 0.153421 7 C s
129 0.150041 17 C s 385 0.150041 49 C s
Vector 18 Occ=2.000000D+00 E=-1.112910D+00 Symmetry=hg
MO Center= 3.1D-15, 4.7D-15, -1.5D-14, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
433 0.158245 55 C s 105 0.158245 14 C s
281 0.156673 36 C s 17 0.156673 3 C s
345 0.150233 44 C s 441 0.150233 56 C s
Vector 19 Occ=2.000000D+00 E=-1.112910D+00 Symmetry=hg
MO Center= -6.4D-16, 3.2D-15, -7.9D-15, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.171938 4 C s 313 0.171938 40 C s
265 0.165950 34 C s 209 0.165950 27 C s
425 0.159195 54 C s 113 0.159195 15 C s
Vector 20 Occ=2.000000D+00 E=-1.112910D+00 Symmetry=hg
MO Center= 4.2D-15, 1.4D-15, -9.4D-15, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 0.178219 29 C s 249 0.178219 32 C s
65 0.171893 9 C s 201 0.171893 26 C s
457 0.170373 58 C s 329 0.170373 42 C s
Vector 21 Occ=2.000000D+00 E=-1.112910D+00 Symmetry=hg
MO Center= -1.8D-15, 3.3D-15, 6.5D-15, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.163606 47 C s 145 0.163606 19 C s
321 0.161932 41 C s 465 0.161932 59 C s
121 0.153978 16 C s 241 0.153978 31 C s
Vector 22 Occ=2.000000D+00 E=-1.092450D+00 Symmetry=gg
MO Center= -9.0D-16, 9.6D-15, -5.4D-15, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.153458 25 C s 73 0.153458 10 C s
Vector 23 Occ=2.000000D+00 E=-1.092450D+00 Symmetry=gg
MO Center= -3.9D-15, -8.2D-16, -1.8D-15, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
457 0.133235 58 C s 329 0.133235 42 C s
425 0.130951 54 C s 113 0.130951 15 C s
473 -0.128598 60 C s 353 -0.128598 45 C s
273 0.126993 35 C s 233 0.126993 30 C s
433 0.124953 55 C s 105 0.124953 14 C s
Vector 24 Occ=2.000000D+00 E=-1.092450D+00 Symmetry=gg
MO Center= 1.4D-15, -6.1D-15, -7.3D-16, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.163960 1 C s 297 0.163960 38 C s
65 0.162214 9 C s 201 0.162214 26 C s
Vector 25 Occ=2.000000D+00 E=-1.092450D+00 Symmetry=gg
MO Center= -1.8D-16, -4.9D-16, 6.7D-16, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.150272 5 C s 305 0.150272 39 C s
Vector 26 Occ=2.000000D+00 E=-1.022544D+00 Symmetry=hu
MO Center= -5.3D-16, 5.8D-16, -1.2D-15, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -0.174388 13 C s 401 0.174388 51 C s
129 -0.169236 17 C s 385 0.169236 49 C s
329 0.156684 42 C s 457 -0.156684 58 C s
153 0.153486 20 C s 361 -0.153486 46 C s
Vector 27 Occ=2.000000D+00 E=-1.022544D+00 Symmetry=hu
MO Center= 5.6D-17, 6.7D-16, -8.1D-16, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 -0.201904 19 C s 369 0.201904 47 C s
113 -0.172536 15 C s 425 0.172536 54 C s
Vector 28 Occ=2.000000D+00 E=-1.022544D+00 Symmetry=hu
MO Center= 4.7D-16, 6.7D-16, 1.0D-16, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.182704 16 C s 241 -0.182704 31 C s
409 0.167381 52 C s 89 -0.167381 12 C s
465 0.163374 59 C s 321 -0.163374 41 C s
Vector 29 Occ=2.000000D+00 E=-1.022544D+00 Symmetry=hu
MO Center= -9.7D-15, 6.5D-15, -7.6D-15, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 0.185972 34 C s 209 -0.185972 27 C s
25 -0.151145 4 C s 313 0.151145 40 C s
Vector 30 Occ=2.000000D+00 E=-1.022544D+00 Symmetry=hu
MO Center= 3.2D-15, -2.1D-15, 1.3D-15, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 0.188428 35 C s 233 -0.188428 30 C s
473 -0.177256 60 C s 353 0.177256 45 C s
257 -0.158820 33 C s 217 0.158820 28 C s
Vector 31 Occ=2.000000D+00 E=-9.936326D-01 Symmetry=t1u
MO Center= -2.1D-17, -2.3D-15, -5.7D-16, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.127521 33 C s 217 -0.127521 28 C s
473 -0.124982 60 C s 353 0.124982 45 C s
89 0.120224 12 C s 409 -0.120224 52 C s
129 -0.118992 17 C s 385 0.118992 49 C s
Vector 32 Occ=2.000000D+00 E=-9.936326D-01 Symmetry=t1u
MO Center= -4.3D-15, -5.7D-16, -4.6D-16, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
393 0.118810 50 C s 161 -0.118810 21 C s
281 0.118157 36 C s 17 -0.118157 3 C s
337 -0.113679 43 C s 449 0.113679 57 C s
193 -0.110269 25 C s 73 0.110269 10 C s
233 0.109851 30 C s 273 -0.109851 35 C s
Vector 33 Occ=2.000000D+00 E=-9.936326D-01 Symmetry=t1u
MO Center= -4.4D-15, -1.5D-14, 5.8D-15, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.130154 9 C s 201 -0.130154 26 C s
81 -0.126794 11 C s 417 0.126794 53 C s
9 -0.125236 2 C s 289 0.125236 37 C s
145 0.118859 19 C s 369 -0.118859 47 C s
Vector 34 Occ=2.000000D+00 E=-9.294571D-01 Symmetry=t2u
MO Center= -4.6D-16, -3.9D-16, -4.1D-16, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
425 0.101542 54 C s 113 -0.101542 15 C s
313 -0.101379 40 C s 25 0.101379 4 C s
17 -0.096946 3 C s 281 0.096946 36 C s
433 -0.096782 55 C s 105 0.096782 14 C s
Vector 35 Occ=2.000000D+00 E=-9.294571D-01 Symmetry=t2u
MO Center= -5.0D-16, 6.4D-16, -3.9D-16, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 0.103244 49 C s 129 -0.103244 17 C s
1 0.099346 1 C s 297 -0.099346 38 C s
49 0.097223 7 C s 177 -0.097223 23 C s
Vector 36 Occ=2.000000D+00 E=-9.294571D-01 Symmetry=t2u
MO Center= -1.5D-16, -5.1D-16, 1.2D-16, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 0.104371 42 C s 457 -0.104371 58 C s
121 -0.102708 16 C s 241 0.102708 31 C s
193 -0.096762 25 C s 73 0.096762 10 C s
361 0.094072 46 C s 153 -0.094072 20 C s
Vector 37 Occ=2.000000D+00 E=-8.939115D-01 Symmetry=t1g
MO Center= -1.9D-14, 1.2D-14, 7.6D-15, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.145318 7 C s 177 0.145318 23 C s
353 -0.145318 45 C s 473 -0.145318 60 C s
369 0.134486 47 C s 145 0.134486 19 C s
201 -0.134486 26 C s 65 -0.134486 9 C s
Vector 38 Occ=2.000000D+00 E=-8.939115D-01 Symmetry=t1g
MO Center= -4.3D-16, -2.9D-16, -7.0D-15, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 -0.141900 40 C s 25 -0.141900 4 C s
361 0.141900 46 C s 153 0.141900 20 C s
89 -0.138876 12 C s 409 -0.138876 52 C s
297 0.138876 38 C s 1 0.138876 1 C s
Vector 39 Occ=2.000000D+00 E=-8.939115D-01 Symmetry=t1g
MO Center= 1.3D-14, -1.7D-14, -1.8D-14, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
401 0.143122 51 C s 97 0.143122 13 C s
225 -0.143122 29 C s 249 -0.143122 32 C s
265 0.138434 34 C s 345 -0.138434 44 C s
441 -0.138434 56 C s 209 0.138434 27 C s
81 -0.130109 11 C s 321 0.130109 41 C s
Vector 40 Occ=2.000000D+00 E=-8.874388D-01 Symmetry=hg
MO Center= 4.5D-15, 1.6D-15, 1.2D-15, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.148683 3 C s 281 0.148683 36 C s
25 -0.144955 4 C s 313 -0.144955 40 C s
Vector 41 Occ=2.000000D+00 E=-8.874388D-01 Symmetry=hg
MO Center= -2.0D-14, -1.1D-14, -9.5D-15, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.131570 1 C s 297 0.131570 38 C s
265 -0.127360 34 C s 209 -0.127360 27 C s
409 0.126694 52 C s 89 0.126694 12 C s
Vector 42 Occ=2.000000D+00 E=-8.874388D-01 Symmetry=hg
MO Center= 2.9D-14, -1.2D-15, 2.1D-14, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.152916 7 C s 177 0.152916 23 C s
Vector 43 Occ=2.000000D+00 E=-8.874388D-01 Symmetry=hg
MO Center= 2.9D-15, 3.2D-15, -2.5D-15, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 0.145756 49 C s 129 0.145756 17 C s
377 -0.144210 48 C s 137 -0.144210 18 C s
Vector 44 Occ=2.000000D+00 E=-8.874388D-01 Symmetry=hg
MO Center= -4.0D-15, -6.3D-15, 2.2D-16, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 0.120408 46 C s 153 0.120408 20 C s
73 0.116937 10 C s 193 0.116937 25 C s
145 -0.111072 19 C s 369 -0.111072 47 C s
Vector 45 Occ=2.000000D+00 E=-8.367051D-01 Symmetry=ag
MO Center= 1.7D-16, 4.5D-16, 4.5D-16, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 0.089831 19 C py 371 -0.089831 47 C py
67 0.089831 9 C py 203 -0.089831 26 C py
450 -0.089602 57 C px 338 0.089602 43 C px
274 0.089602 35 C px 234 -0.089602 30 C px
298 0.084750 38 C px 2 -0.084750 1 C px
Vector 46 Occ=2.000000D+00 E=-7.910820D-01 Symmetry=gg
MO Center= 1.4D-15, 1.1D-15, -3.2D-15, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 -0.142167 2 C px 290 0.142167 37 C px
365 -0.129900 46 C s 157 -0.129900 20 C s
477 -0.129079 60 C s 357 -0.129079 45 C s
Vector 47 Occ=2.000000D+00 E=-7.910820D-01 Symmetry=gg
MO Center= 1.9D-16, -3.3D-16, 1.8D-16, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 -0.136000 39 C px 34 0.136000 5 C px
261 0.134766 33 C s 221 0.134766 28 C s
197 0.131904 25 C s 77 0.131904 10 C s
469 0.129480 59 C s 325 0.129480 41 C s
372 -0.123818 47 C pz 148 0.123818 19 C pz
Vector 48 Occ=2.000000D+00 E=-7.910820D-01 Symmetry=gg
MO Center= -7.7D-15, 4.5D-14, 4.7D-14, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.121611 2 C s 293 0.121611 37 C s
210 -0.120423 27 C px 266 0.120423 34 C px
442 0.115511 56 C px 346 -0.115511 44 C px
37 -0.115417 5 C s 309 -0.115417 39 C s
Vector 49 Occ=2.000000D+00 E=-7.910820D-01 Symmetry=gg
MO Center= 1.3D-15, -3.8D-15, 1.8D-15, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
373 0.138230 47 C s 149 0.138230 19 C s
213 0.137957 27 C s 269 0.137957 34 C s
5 0.136003 1 C s 301 0.136003 38 C s
93 0.134708 12 C s 413 0.134708 52 C s
445 0.132754 56 C s 349 0.132754 44 C s
Vector 50 Occ=2.000000D+00 E=-7.678543D-01 Symmetry=hu
MO Center= 4.9D-15, -8.7D-16, -8.6D-15, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -0.140614 21 C s 393 0.140614 50 C s
185 0.133122 24 C s 41 -0.133122 6 C s
177 -0.127362 23 C s 49 0.127362 7 C s
Vector 51 Occ=2.000000D+00 E=-7.678543D-01 Symmetry=hu
MO Center= -4.1D-14, 7.8D-15, -4.5D-14, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.144215 28 C s 257 -0.144215 33 C s
65 -0.140911 9 C s 201 0.140911 26 C s
Vector 52 Occ=2.000000D+00 E=-7.678543D-01 Symmetry=hu
MO Center= -1.3D-14, 6.0D-15, -6.5D-15, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.134240 22 C s 57 -0.134240 8 C s
1 -0.131044 1 C s 297 0.131044 38 C s
265 0.124011 34 C s 209 -0.124011 27 C s
Vector 53 Occ=2.000000D+00 E=-7.678543D-01 Symmetry=hu
MO Center= 1.5D-14, 1.5D-14, -2.3D-14, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
457 0.141183 58 C s 329 -0.141183 42 C s
121 -0.135479 16 C s 241 0.135479 31 C s
Vector 54 Occ=2.000000D+00 E=-7.678543D-01 Symmetry=hu
MO Center= 1.6D-14, 8.5D-14, 6.5D-14, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
409 0.150517 52 C s 89 -0.150517 12 C s
Vector 55 Occ=2.000000D+00 E=-7.382851D-01 Symmetry=t1u
MO Center= -3.2D-14, 7.3D-15, -6.2D-15, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.127456 27 C pz 268 0.127456 34 C pz
180 0.125411 23 C pz 52 0.125411 7 C pz
162 -0.123254 21 C px 394 -0.123254 50 C px
444 -0.118028 56 C pz 348 -0.118028 44 C pz
Vector 56 Occ=2.000000D+00 E=-7.382851D-01 Symmetry=t1u
MO Center= -1.3D-15, 1.9D-14, 8.6D-16, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
380 0.130492 48 C pz 140 0.130492 18 C pz
203 -0.128837 26 C py 67 -0.128837 9 C py
172 0.128370 22 C pz 60 0.128370 8 C pz
371 0.123211 47 C py 147 0.123211 19 C py
436 -0.119790 55 C pz 108 -0.119790 14 C pz
Vector 57 Occ=2.000000D+00 E=-7.382851D-01 Symmetry=t1u
MO Center= -6.3D-15, 1.3D-14, 4.0D-15, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.116773 2 C py 291 0.116773 37 C py
117 0.107246 15 C s 429 -0.107246 54 C s
274 -0.106887 35 C px 234 -0.106887 30 C px
2 0.106654 1 C px 298 0.106654 38 C px
173 0.105447 22 C s 61 -0.105447 8 C s
Vector 58 Occ=2.000000D+00 E=-6.990943D-01 Symmetry=t2u
MO Center= 4.1D-15, -1.9D-15, -1.3D-15, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 0.113788 12 C py 411 0.113788 52 C py
299 0.113788 38 C py 3 0.113788 1 C py
268 -0.110601 34 C pz 212 -0.110601 27 C pz
428 -0.107377 54 C pz 116 -0.107377 15 C pz
Vector 59 Occ=2.000000D+00 E=-6.990943D-01 Symmetry=t2u
MO Center= -2.7D-14, 4.0D-14, 4.0D-14, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.114115 27 C px 266 0.114115 34 C px
Vector 60 Occ=2.000000D+00 E=-6.990943D-01 Symmetry=t2u
MO Center= -1.1D-14, -6.7D-14, -3.6D-14, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.117897 4 C py 315 0.117897 40 C py
283 -0.116578 36 C py 19 -0.116578 3 C py
Vector 61 Occ=2.000000D+00 E=-6.798965D-01 Symmetry=ag
MO Center= -1.9D-16, 1.8D-16, -5.6D-17, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.074656 34 C py 211 -0.074656 27 C py
443 0.074656 56 C py 347 -0.074656 44 C py
106 -0.073120 14 C px 434 0.073120 55 C px
114 -0.073120 15 C px 426 0.073120 54 C px
292 0.070358 37 C pz 12 -0.070358 2 C pz
Vector 62 Occ=2.000000D+00 E=-6.715107D-01 Symmetry=gu
MO Center= 5.7D-15, -1.0D-15, -4.8D-15, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.162404 1 C py 299 0.162404 38 C py
Vector 63 Occ=2.000000D+00 E=-6.715107D-01 Symmetry=gu
MO Center= -1.9D-15, -1.3D-15, -2.9D-15, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 0.168402 52 C py 91 0.168402 12 C py
164 0.153438 21 C pz 396 0.153438 50 C pz
44 -0.151457 6 C pz 188 -0.151457 24 C pz
Vector 64 Occ=2.000000D+00 E=-6.715107D-01 Symmetry=gu
MO Center= -4.3D-15, -2.1D-14, 3.3D-15, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 0.143526 32 C pz 228 0.143526 29 C pz
Vector 65 Occ=2.000000D+00 E=-6.715107D-01 Symmetry=gu
MO Center= 1.0D-15, -6.7D-15, -1.2D-15, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.136535 14 C py 435 0.136535 55 C py
115 -0.135591 15 C py 427 -0.135591 54 C py
458 -0.127826 58 C px 330 -0.127826 42 C px
452 -0.127372 57 C pz 340 -0.127372 43 C pz
242 -0.126013 31 C px 122 -0.126013 16 C px
Vector 66 Occ=2.000000D+00 E=-6.479196D-01 Symmetry=t1u
MO Center= -1.9D-16, -2.2D-16, 3.3D-16, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.131567 44 C py 443 0.131567 56 C py
211 0.129491 27 C py 267 0.129491 34 C py
Vector 67 Occ=2.000000D+00 E=-6.479196D-01 Symmetry=t1u
MO Center= -1.3D-15, -2.9D-16, 5.4D-16, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.117835 14 C px 434 0.117835 55 C px
426 0.115562 54 C px 114 0.115562 15 C px
Vector 68 Occ=2.000000D+00 E=-6.479196D-01 Symmetry=t1u
MO Center= 1.2D-15, 0.0D+00, 1.7D-15, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.117892 3 C pz 284 0.117892 36 C pz
316 0.117654 40 C pz 28 0.117654 4 C pz
Vector 69 Occ=2.000000D+00 E=-6.475385D-01 Symmetry=hg
MO Center= 8.2D-15, -6.1D-15, -2.5D-15, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
476 0.155860 60 C pz 356 -0.155860 45 C pz
Vector 70 Occ=2.000000D+00 E=-6.475385D-01 Symmetry=hg
MO Center= -1.7D-14, 6.3D-14, 9.7D-15, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.134389 28 C pz 260 -0.134389 33 C pz
436 -0.133090 55 C pz 108 0.133090 14 C pz
Vector 71 Occ=2.000000D+00 E=-6.475385D-01 Symmetry=hg
MO Center= 4.1D-15, -4.7D-15, 1.3D-15, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 0.173211 35 C px 234 -0.173211 30 C px
Vector 72 Occ=2.000000D+00 E=-6.475385D-01 Symmetry=hg
MO Center= 5.6D-15, -5.8D-14, 5.8D-14, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 0.146385 57 C px 338 -0.146385 43 C px
162 -0.144474 21 C px 394 0.144474 50 C px
444 -0.136870 56 C pz 348 0.136870 44 C pz
Vector 73 Occ=2.000000D+00 E=-6.475385D-01 Symmetry=hg
MO Center= 8.3D-16, 4.3D-16, -2.3D-16, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.168189 9 C py 203 -0.168189 26 C py
371 -0.167930 47 C py 147 0.167930 19 C py
2 0.157920 1 C px 298 -0.157920 38 C px
Vector 74 Occ=2.000000D+00 E=-6.291243D-01 Symmetry=gg
MO Center= 3.1D-14, -3.3D-14, 8.1D-16, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 0.148059 49 C pz 132 -0.148059 17 C pz
52 -0.134440 7 C pz 180 0.134440 23 C pz
Vector 75 Occ=2.000000D+00 E=-6.291243D-01 Symmetry=gg
MO Center= 4.5D-14, 3.9D-15, -5.8D-15, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
476 0.134359 60 C pz 356 -0.134359 45 C pz
220 0.131750 28 C pz 260 -0.131750 33 C pz
338 -0.125313 43 C px 450 0.125313 57 C px
27 0.122085 4 C py 315 -0.122085 40 C py
19 -0.120984 3 C py 283 0.120984 36 C py
Vector 76 Occ=2.000000D+00 E=-6.291243D-01 Symmetry=gg
MO Center= 1.6D-15, 1.1D-14, -1.1D-15, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.125190 5 C py 307 -0.125190 39 C py
186 0.116948 24 C px 42 -0.116948 6 C px
234 -0.114514 30 C px 274 0.114514 35 C px
Vector 77 Occ=2.000000D+00 E=-6.291243D-01 Symmetry=gg
MO Center= -5.9D-15, -4.4D-15, 9.0D-16, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
203 0.156190 26 C py 67 -0.156190 9 C py
147 -0.156040 19 C py 371 0.156040 47 C py
Vector 78 Occ=2.000000D+00 E=-6.167896D-01 Symmetry=t2g
MO Center= 4.2D-15, -9.0D-15, -5.6D-15, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.157861 1 C py 299 -0.157861 38 C py
Vector 79 Occ=2.000000D+00 E=-6.167896D-01 Symmetry=t2g
MO Center= 2.4D-14, -3.1D-15, -9.8D-15, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.161542 16 C px 242 -0.161542 31 C px
458 -0.159765 58 C px 330 0.159765 42 C px
Vector 80 Occ=2.000000D+00 E=-6.167896D-01 Symmetry=t2g
MO Center= -2.7D-14, 2.8D-14, -1.8D-15, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -0.138011 40 C py 27 0.138011 4 C py
435 0.135420 55 C py 107 -0.135420 14 C py
427 -0.135388 54 C py 115 0.135388 15 C py
283 0.132797 36 C py 19 -0.132797 3 C py
Vector 81 Occ=2.000000D+00 E=-5.921575D-01 Symmetry=gu
MO Center= 6.2D-14, 1.9D-14, 6.1D-14, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
234 0.144110 30 C px 274 0.144110 35 C px
99 0.141829 13 C py 403 0.141829 51 C py
116 -0.136976 15 C pz 428 -0.136976 54 C pz
Vector 82 Occ=2.000000D+00 E=-5.921575D-01 Symmetry=gu
MO Center= 1.2D-14, -2.0D-14, -4.2D-14, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.158060 37 C py 11 0.158060 2 C py
444 0.157607 56 C pz 348 0.157607 44 C pz
268 -0.152205 34 C pz 212 -0.152205 27 C pz
Vector 83 Occ=2.000000D+00 E=-5.921575D-01 Symmetry=gu
MO Center= -5.2D-14, 4.2D-14, 1.6D-14, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.164393 9 C py 203 0.164393 26 C py
371 -0.160064 47 C py 147 -0.160064 19 C py
180 0.151483 23 C pz 52 0.151483 7 C pz
Vector 84 Occ=2.000000D+00 E=-5.921575D-01 Symmetry=gu
MO Center= -3.1D-14, 1.2D-14, -5.3D-14, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.154294 18 C pz 380 0.154294 48 C pz
Vector 85 Occ=2.000000D+00 E=-5.855958D-01 Symmetry=hg
MO Center= 1.3D-14, 6.5D-15, 2.9D-14, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.112142 32 C py 227 -0.112142 29 C py
259 0.107255 33 C py 219 -0.107255 28 C py
Vector 86 Occ=2.000000D+00 E=-5.855958D-01 Symmetry=hg
MO Center= 4.4D-16, 1.2D-15, -8.3D-16, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 -0.131273 34 C py 211 0.131273 27 C py
347 0.127795 44 C py 443 -0.127795 56 C py
114 -0.123102 15 C px 426 0.123102 54 C px
Vector 87 Occ=2.000000D+00 E=-5.855958D-01 Symmetry=hg
MO Center= -1.1D-16, 6.9D-16, -9.7D-16, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
378 -0.121695 48 C px 138 0.121695 18 C px
43 -0.121025 6 C py 187 0.121025 24 C py
235 0.118974 30 C py 275 -0.118974 35 C py
Vector 88 Occ=2.000000D+00 E=-5.855958D-01 Symmetry=hg
MO Center= -2.6D-15, 1.5D-15, -7.8D-16, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 0.159737 36 C pz 20 -0.159737 3 C pz
28 -0.159483 4 C pz 316 0.159483 40 C pz
Vector 89 Occ=2.000000D+00 E=-5.855958D-01 Symmetry=hg
MO Center= 3.9D-16, 2.6D-16, -3.0D-15, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.142588 9 C px 202 -0.142588 26 C px
370 0.131107 47 C px 146 -0.131107 19 C px
Vector 90 Occ=2.000000D+00 E=-5.329972D-01 Symmetry=hg
MO Center= 6.7D-16, 1.0D-15, 3.5D-15, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 0.192528 12 C py 411 -0.192528 52 C py
Vector 91 Occ=2.000000D+00 E=-5.329972D-01 Symmetry=hg
MO Center= 6.9D-14, 5.9D-15, 4.9D-14, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 0.156071 34 C pz 212 -0.156071 27 C pz
Vector 92 Occ=2.000000D+00 E=-5.329972D-01 Symmetry=hg
MO Center= 2.4D-14, 7.0D-14, -5.2D-14, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.165747 27 C px 266 -0.165747 34 C px
Vector 93 Occ=2.000000D+00 E=-5.329972D-01 Symmetry=hg
MO Center= -2.3D-14, -9.3D-15, -7.7D-15, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.142690 37 C px 10 -0.142690 2 C px
282 -0.140616 36 C px 18 0.140616 3 C px
204 0.140034 26 C pz 68 -0.140034 9 C pz
274 -0.139413 35 C px 234 0.139413 30 C px
59 0.134111 8 C py 171 -0.134111 22 C py
Vector 94 Occ=2.000000D+00 E=-5.329972D-01 Symmetry=hg
MO Center= -6.2D-15, 8.1D-15, 7.9D-15, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
427 0.152007 54 C py 115 -0.152007 15 C py
Vector 95 Occ=2.000000D+00 E=-5.191887D-01 Symmetry=hu
MO Center= -1.3D-15, -1.3D-14, 1.2D-15, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 0.197492 12 C py 411 0.197492 52 C py
Vector 96 Occ=2.000000D+00 E=-5.191887D-01 Symmetry=hu
MO Center= -1.5D-14, -4.4D-14, 5.4D-14, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.171946 1 C py 299 0.171946 38 C py
452 0.169052 57 C pz 340 0.169052 43 C pz
276 -0.158926 35 C pz 236 -0.158926 30 C pz
Vector 97 Occ=2.000000D+00 E=-5.191887D-01 Symmetry=hu
MO Center= -5.1D-14, 3.3D-14, -3.6D-14, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 0.152526 56 C px 346 0.152526 44 C px
Vector 98 Occ=2.000000D+00 E=-5.191887D-01 Symmetry=hu
MO Center= -5.2D-14, 3.9D-15, -2.4D-14, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 0.179765 40 C py 27 0.179765 4 C py
283 -0.167331 36 C py 19 -0.167331 3 C py
Vector 99 Occ=2.000000D+00 E=-5.191887D-01 Symmetry=hu
MO Center= -1.7D-14, -2.1D-14, -2.6D-14, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
435 0.184434 55 C py 107 0.184434 14 C py
427 -0.182452 54 C py 115 -0.182452 15 C py
Vector 100 Occ=2.000000D+00 E=-5.038732D-01 Symmetry=t2u
MO Center= -5.6D-16, 9.0D-15, 1.5D-16, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.125406 28 C py 259 0.125406 33 C py
355 -0.121855 45 C py 475 -0.121855 60 C py
235 0.117597 30 C py 275 0.117597 35 C py
339 -0.114047 43 C py 451 -0.114047 57 C py
Vector 101 Occ=2.000000D+00 E=-5.038732D-01 Symmetry=t2u
MO Center= 2.8D-16, -1.8D-14, 8.7D-15, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.126078 22 C px 58 0.126078 8 C px
378 -0.121952 48 C px 138 -0.121952 18 C px
443 0.119510 56 C py 347 0.119510 44 C py
Vector 102 Occ=2.000000D+00 E=-5.038732D-01 Symmetry=t2u
MO Center= 2.8D-14, 5.3D-14, -3.7D-14, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.139745 5 C pz 308 0.139745 39 C pz
12 0.138469 2 C pz 292 0.138469 37 C pz
Vector 103 Occ=2.000000D+00 E=-4.843384D-01 Symmetry=gu
MO Center= 1.2D-13, -7.4D-14, 2.9D-14, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.130001 11 C px 418 0.130001 53 C px
434 -0.121290 55 C px 106 -0.121290 14 C px
Vector 104 Occ=2.000000D+00 E=-4.843384D-01 Symmetry=gu
MO Center= 2.5D-14, -2.2D-14, 1.3D-15, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.159461 2 C pz 292 0.159461 37 C pz
Vector 105 Occ=2.000000D+00 E=-4.843384D-01 Symmetry=gu
MO Center= -2.5D-15, -6.9D-16, 8.9D-16, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 0.124849 26 C px 66 0.124849 9 C px
370 0.124041 47 C px 146 0.124041 19 C px
235 0.122642 30 C py 275 0.122642 35 C py
114 0.121142 15 C px 426 0.121142 54 C px
187 0.121082 24 C py 43 0.121082 6 C py
Vector 106 Occ=2.000000D+00 E=-4.843384D-01 Symmetry=gu
MO Center= -6.4D-16, 2.4D-15, 1.1D-15, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 0.142322 36 C pz 20 0.142322 3 C pz
4 -0.140666 1 C pz 300 -0.140666 38 C pz
Vector 107 Occ=2.000000D+00 E=-3.849654D-01 Symmetry=gg
MO Center= -6.8D-14, -1.6D-13, 7.5D-14, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 0.181630 45 C s 477 0.181630 60 C s
277 -0.166020 35 C s 237 -0.166020 30 C s
261 0.159001 33 C s 221 0.159001 28 C s
453 -0.158503 57 C s 341 -0.158503 43 C s
333 -0.151913 42 C s 461 -0.151913 58 C s
Vector 108 Occ=2.000000D+00 E=-3.849654D-01 Symmetry=gg
MO Center= 1.7D-14, -1.4D-13, -7.6D-14, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 0.187934 22 C s 61 0.187934 8 C s
141 -0.172743 18 C s 381 -0.172743 48 C s
197 -0.164745 25 C s 77 -0.164745 10 C s
157 0.150762 20 C s 365 0.150762 46 C s
Vector 109 Occ=2.000000D+00 E=-3.849654D-01 Symmetry=gg
MO Center= 8.4D-15, -1.2D-15, 7.5D-15, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
301 0.185925 38 C s 5 0.185925 1 C s
4 -0.175242 1 C pz 300 0.175242 38 C pz
69 0.170862 9 C s 205 0.170862 26 C s
211 -0.170717 27 C py 267 0.170717 34 C py
213 0.168111 27 C s 269 0.168111 34 C s
Vector 110 Occ=2.000000D+00 E=-3.849654D-01 Symmetry=gg
MO Center= 4.5D-14, -1.6D-14, -1.6D-14, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 0.184781 11 C s 421 0.184781 53 C s
405 -0.174730 51 C s 101 -0.174730 13 C s
309 -0.166163 39 C s 37 -0.166163 5 C s
13 0.151241 2 C s 293 0.151241 37 C s
Vector 111 Occ=2.000000D+00 E=-3.755149D-01 Symmetry=hg
MO Center= -1.8D-14, 2.4D-14, -1.5D-14, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 0.230373 57 C s 341 0.230373 43 C s
397 0.215910 50 C s 165 0.215910 21 C s
173 -0.206317 22 C s 61 -0.206317 8 C s
261 -0.199465 33 C s 221 -0.199465 28 C s
429 -0.184779 54 C s 117 -0.184779 15 C s
Vector 112 Occ=2.000000D+00 E=-3.755149D-01 Symmetry=hg
MO Center= -2.9D-14, -1.2D-14, 3.2D-14, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.236617 35 C s 237 0.236617 30 C s
357 -0.233736 45 C s 477 -0.233736 60 C s
45 0.196018 6 C s 189 0.196018 24 C s
181 -0.194161 23 C s 53 -0.194161 7 C s
141 -0.167676 18 C s 381 -0.167676 48 C s
Vector 113 Occ=2.000000D+00 E=-3.755149D-01 Symmetry=hg
MO Center= -8.9D-14, -4.0D-14, -4.1D-14, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.201270 9 C s 205 0.201270 26 C s
109 -0.196978 14 C s 437 -0.196978 55 C s
317 -0.192014 40 C s 29 -0.192014 4 C s
365 -0.177287 46 C s 157 -0.177287 20 C s
349 -0.165462 44 C s 445 -0.165462 56 C s
Vector 114 Occ=2.000000D+00 E=-3.755149D-01 Symmetry=hg
MO Center= -4.0D-14, -6.4D-15, 1.2D-13, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.199872 13 C s 405 0.199872 51 C s
197 0.198566 25 C s 77 0.198566 10 C s
285 0.189293 36 C s 21 0.189293 3 C s
389 -0.183709 49 C s 133 -0.183709 17 C s
349 0.174331 44 C s 445 0.174331 56 C s
Vector 115 Occ=2.000000D+00 E=-3.755149D-01 Symmetry=hg
MO Center= -3.9D-15, -1.4D-15, 2.8D-15, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
413 0.245697 52 C s 93 0.245697 12 C s
5 0.221832 1 C s 301 0.221832 38 C s
125 -0.221283 16 C s 245 -0.221283 31 C s
325 -0.170419 41 C s 469 -0.170419 59 C s
373 -0.169581 47 C s 149 -0.169581 19 C s
Vector 116 Occ=2.000000D+00 E=-3.093972D-01 Symmetry=hu
MO Center= 3.3D-14, 3.9D-14, 2.6D-14, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 0.546727 57 C s 341 -0.546727 43 C s
261 -0.508436 33 C s 221 0.508436 28 C s
477 -0.486277 60 C s 357 0.486277 45 C s
277 0.430778 35 C s 237 -0.430778 30 C s
317 -0.381788 40 C s 29 0.381788 4 C s
Vector 117 Occ=2.000000D+00 E=-3.093972D-01 Symmetry=hu
MO Center= 1.6D-13, 1.3D-13, -1.2D-13, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.517387 29 C s 253 -0.517387 32 C s
301 -0.456415 38 C s 5 0.456415 1 C s
69 0.452703 9 C s 205 -0.452703 26 C s
285 0.418542 36 C s 21 -0.418542 3 C s
149 -0.383694 19 C s 373 0.383694 47 C s
Vector 118 Occ=2.000000D+00 E=-3.093972D-01 Symmetry=hu
MO Center= -1.7D-14, 1.3D-14, 2.5D-14, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.519929 5 C s 309 -0.519929 39 C s
165 0.489873 21 C s 397 -0.489873 50 C s
173 0.474291 22 C s 61 -0.474291 8 C s
189 -0.419812 24 C s 45 0.419812 6 C s
325 -0.384038 41 C s 469 0.384038 59 C s
Vector 119 Occ=2.000000D+00 E=-3.093972D-01 Symmetry=hu
MO Center= 3.1D-15, 4.2D-14, 3.6D-14, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
413 -0.570131 52 C s 93 0.570131 12 C s
333 0.535178 42 C s 461 -0.535178 58 C s
349 -0.394801 44 C s 445 0.394801 56 C s
125 -0.385460 16 C s 245 0.385460 31 C s
189 0.376838 24 C s 45 -0.376838 6 C s
Vector 120 Occ=2.000000D+00 E=-3.093972D-01 Symmetry=hu
MO Center= 7.4D-14, -1.6D-14, 7.8D-14, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.548457 7 C s 181 -0.548457 23 C s
77 -0.480556 10 C s 197 0.480556 25 C s
269 -0.477913 34 C s 213 0.477913 27 C s
85 -0.413046 11 C s 421 0.413046 53 C s
133 0.396744 17 C s 389 -0.396744 49 C s
Vector 121 Occ=0.000000D+00 E=-4.743639D-02 Symmetry=t1u
MO Center= 2.7D-14, -9.5D-15, -2.0D-15, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 -0.206164 33 C s 221 0.206164 28 C s
389 -0.204585 49 C s 133 0.204585 17 C s
477 0.194565 60 C s 357 -0.194565 45 C s
53 -0.186624 7 C s 181 0.186624 23 C s
117 0.185453 15 C s 429 -0.185453 54 C s
Vector 122 Occ=0.000000D+00 E=-4.743639D-02 Symmetry=t1u
MO Center= 2.2D-13, 4.0D-14, 2.1D-13, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.203281 35 C s 237 -0.203281 30 C s
453 -0.200024 57 C s 341 0.200024 43 C s
189 0.199338 24 C s 45 -0.199338 6 C s
397 -0.194295 50 C s 165 0.194295 21 C s
29 0.177263 4 C s 317 -0.177263 40 C s
Vector 123 Occ=0.000000D+00 E=-4.743639D-02 Symmetry=t1u
MO Center= 1.5D-13, 2.4D-13, 6.8D-15, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 0.214760 26 C s 69 -0.214760 9 C s
373 0.212765 47 C s 149 -0.212765 19 C s
13 0.192740 2 C s 293 -0.192740 37 C s
16 -0.189884 2 C pz 296 -0.189884 37 C pz
421 -0.182229 53 C s 85 0.182229 11 C s
Vector 124 Occ=0.000000D+00 E= 1.460380D-02 Symmetry=t1g
MO Center= -2.2D-14, 4.7D-14, -2.8D-14, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
381 -0.557118 48 C s 141 -0.557118 18 C s
437 0.557118 55 C s 109 0.557118 14 C s
317 -0.485748 40 C s 29 -0.485748 4 C s
365 0.485748 46 C s 157 0.485748 20 C s
301 0.465287 38 C s 413 -0.465287 52 C s
Vector 125 Occ=0.000000D+00 E= 1.460380D-02 Symmetry=t1g
MO Center= -3.9D-14, 5.2D-14, -1.1D-14, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 0.548172 26 C s 69 0.548172 9 C s
149 -0.548172 19 C s 373 -0.548172 47 C s
261 -0.511369 33 C s 221 -0.511369 28 C s
133 0.511369 17 C s 389 0.511369 49 C s
189 -0.479205 24 C s 45 -0.479205 6 C s
Vector 126 Occ=0.000000D+00 E= 1.460380D-02 Symmetry=t1g
MO Center= -9.9D-14, 7.6D-14, 7.2D-16, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 0.481755 42 C s 461 0.481755 58 C s
309 -0.481755 39 C s 37 -0.481755 5 C s
285 0.479730 36 C s 21 0.479730 3 C s
197 -0.479730 25 C s 77 -0.479730 10 C s
269 0.476570 34 C s 213 0.476570 27 C s
Vector 127 Occ=0.000000D+00 E= 7.804542D-02 Symmetry=t2u
MO Center= -1.0D-14, 5.3D-15, 4.0D-15, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
438 0.298772 55 C px 110 0.298772 14 C px
430 -0.284717 54 C px 118 -0.284717 15 C px
320 0.282026 40 C pz 32 0.282026 4 C pz
288 -0.261468 36 C pz 24 -0.261468 3 C pz
263 0.238378 33 C py 223 0.238378 28 C py
Vector 128 Occ=0.000000D+00 E= 7.804542D-02 Symmetry=t2u
MO Center= 1.5D-13, -3.2D-13, -2.2D-13, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 0.269757 52 C pz 96 0.269757 12 C pz
160 0.266828 20 C pz 368 0.266828 46 C pz
80 0.265704 10 C pz 200 0.265704 25 C pz
128 0.260966 16 C pz 248 0.260966 31 C pz
336 0.260272 42 C pz 464 0.260272 58 C pz
Vector 129 Occ=0.000000D+00 E= 7.804542D-02 Symmetry=t2u
MO Center= -6.6D-15, -5.4D-15, 2.3D-15, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 0.301687 18 C px 382 0.301687 48 C px
8 -0.294206 1 C pz 304 -0.294206 38 C pz
62 0.292853 8 C px 174 0.292853 22 C px
16 0.235687 2 C pz 296 0.235687 37 C pz
447 -0.221489 56 C py 351 -0.221489 44 C py
Vector 130 Occ=0.000000D+00 E= 7.962275D-02 Symmetry=hg
MO Center= -1.2D-13, -5.7D-15, -1.4D-13, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.459947 34 C s 213 0.459947 27 C s
349 0.451813 44 C s 445 0.451813 56 C s
261 -0.420809 33 C s 221 -0.420809 28 C s
477 -0.400410 60 C s 357 -0.400410 45 C s
93 -0.294512 12 C s 413 -0.294512 52 C s
Vector 131 Occ=0.000000D+00 E= 7.962275D-02 Symmetry=hg
MO Center= -5.4D-14, 2.7D-13, -1.3D-13, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 0.460449 54 C s 117 0.460449 15 C s
109 -0.390438 14 C s 437 -0.390438 55 C s
61 0.386402 8 C s 173 0.386402 22 C s
389 0.386377 49 C s 133 0.386377 17 C s
397 -0.344631 50 C s 165 -0.344631 21 C s
Vector 132 Occ=0.000000D+00 E= 7.962275D-02 Symmetry=hg
MO Center= 3.1D-13, -2.1D-13, 3.3D-14, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.434164 31 C s 125 0.434164 16 C s
248 -0.410315 31 C pz 128 0.410315 16 C pz
253 -0.396270 32 C s 229 -0.396270 29 C s
237 -0.378429 30 C s 277 -0.378429 35 C s
101 -0.315195 13 C s 405 -0.315195 51 C s
Vector 133 Occ=0.000000D+00 E= 7.962275D-02 Symmetry=hg
MO Center= -2.2D-13, -3.5D-13, 1.6D-13, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.484454 40 C s 29 0.484454 4 C s
21 -0.423036 3 C s 285 -0.423036 36 C s
325 0.370662 41 C s 469 0.370662 59 C s
309 -0.362551 39 C s 37 -0.362551 5 C s
77 -0.325816 10 C s 197 -0.325816 25 C s
Vector 134 Occ=0.000000D+00 E= 7.962275D-02 Symmetry=hg
MO Center= 4.5D-13, -1.6D-13, 5.9D-14, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
301 0.442180 38 C s 5 0.442180 1 C s
69 -0.398087 9 C s 205 -0.398087 26 C s
13 -0.391367 2 C s 293 -0.391367 37 C s
373 -0.378059 47 C s 149 -0.378059 19 C s
413 0.365428 52 C s 93 0.365428 12 C s
Vector 135 Occ=0.000000D+00 E= 1.687923D-01 Symmetry=hu
MO Center= 1.3D-13, 8.6D-14, -3.8D-14, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.584215 30 C s 277 -0.584215 35 C s
45 0.563692 6 C s 189 -0.563692 24 C s
453 -0.549033 57 C s 341 0.549033 43 C s
165 0.513814 21 C s 397 -0.513814 50 C s
373 0.440157 47 C s 149 -0.440157 19 C s
Vector 136 Occ=0.000000D+00 E= 1.687923D-01 Symmetry=hu
MO Center= -5.5D-14, 4.5D-14, -1.1D-13, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.642284 27 C s 269 -0.642284 34 C s
445 0.637382 56 C s 349 -0.637382 44 C s
173 -0.420002 22 C s 61 0.420002 8 C s
117 -0.414523 15 C s 429 0.414523 54 C s
215 -0.413885 27 C py 271 -0.413885 34 C py
Vector 137 Occ=0.000000D+00 E= 1.687923D-01 Symmetry=hu
MO Center= -8.2D-13, 1.3D-12, 2.0D-12, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
413 0.625108 52 C s 93 -0.625108 12 C s
5 -0.593121 1 C s 301 0.593121 38 C s
77 -0.523692 10 C s 197 0.523692 25 C s
21 0.444704 3 C s 285 -0.444704 36 C s
414 0.400808 52 C px 94 0.400808 12 C px
Vector 138 Occ=0.000000D+00 E= 1.687923D-01 Symmetry=hu
MO Center= 2.1D-13, -4.5D-13, -1.4D-12, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
469 0.471709 59 C s 325 -0.471709 41 C s
29 -0.468118 4 C s 317 0.468118 40 C s
229 -0.457478 29 C s 253 0.457478 32 C s
61 0.421337 8 C s 173 -0.421337 22 C s
221 0.419979 28 C s 261 -0.419979 33 C s
Vector 139 Occ=0.000000D+00 E= 1.687923D-01 Symmetry=hu
MO Center= -2.5D-14, 2.6D-13, -9.6D-14, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.561723 23 C s 53 -0.561723 7 C s
125 0.554630 16 C s 245 -0.554630 31 C s
309 0.521624 39 C s 37 -0.521624 5 C s
333 0.521112 42 C s 461 -0.521112 58 C s
13 0.521046 2 C s 293 -0.521046 37 C s
Vector 140 Occ=0.000000D+00 E= 2.000033D-01 Symmetry=gg
MO Center= 6.5D-13, 3.4D-13, -2.0D-12, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.633757 41 C s 469 0.633757 59 C s
29 0.621005 4 C s 317 0.621005 40 C s
189 0.616786 24 C s 45 0.616786 6 C s
301 -0.585608 38 C s 5 -0.585608 1 C s
453 -0.582093 57 C s 341 -0.582093 43 C s
Vector 141 Occ=0.000000D+00 E= 2.000033D-01 Symmetry=gg
MO Center= 1.3D-12, -2.9D-13, 1.4D-12, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.652186 18 C s 381 0.652186 48 C s
213 0.642674 27 C s 269 0.642674 34 C s
197 0.637643 25 C s 77 0.637643 10 C s
288 -0.588251 36 C pz 24 0.588251 3 C pz
229 -0.587948 29 C s 253 -0.587948 32 C s
Vector 142 Occ=0.000000D+00 E= 2.000033D-01 Symmetry=gg
MO Center= -1.7D-12, -5.9D-13, 1.2D-13, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
405 0.638228 51 C s 101 0.638228 13 C s
149 0.630442 19 C s 373 0.630442 47 C s
309 0.623120 39 C s 37 0.623120 5 C s
429 -0.601992 54 C s 117 -0.601992 15 C s
133 -0.593639 17 C s 389 -0.593639 49 C s
Vector 143 Occ=0.000000D+00 E= 2.000033D-01 Symmetry=gg
MO Center= 1.5D-12, -3.1D-13, -4.3D-13, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.660598 14 C s 437 0.660598 55 C s
125 0.648411 16 C s 245 0.648411 31 C s
53 0.648163 7 C s 181 0.648163 23 C s
296 -0.592844 37 C pz 16 0.592844 2 C pz
93 -0.540245 12 C s 413 -0.540245 52 C s
Vector 144 Occ=0.000000D+00 E= 2.428919D-01 Symmetry=gu
MO Center= -1.5D-13, -9.9D-14, -2.3D-14, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.824579 12 C s 413 -0.824579 52 C s
261 0.700521 33 C s 221 -0.700521 28 C s
365 0.691013 46 C s 157 -0.691013 20 C s
357 0.684336 45 C s 477 -0.684336 60 C s
173 0.650460 22 C s 61 -0.650460 8 C s
Vector 145 Occ=0.000000D+00 E= 2.428919D-01 Symmetry=gu
MO Center= -5.5D-13, 2.5D-13, -1.4D-13, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -0.791435 17 C s 389 0.791435 49 C s
117 -0.776197 15 C s 429 0.776197 54 C s
333 -0.775798 42 C s 461 0.775798 58 C s
189 -0.678610 24 C s 45 0.678610 6 C s
245 0.656799 31 C s 125 -0.656799 16 C s
Vector 146 Occ=0.000000D+00 E= 2.428919D-01 Symmetry=gu
MO Center= -2.9D-13, 9.5D-15, 2.2D-13, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 0.853588 19 C s 373 -0.853588 47 C s
101 0.848649 13 C s 405 -0.848649 51 C s
37 0.844629 5 C s 309 -0.844629 39 C s
277 0.594939 35 C s 237 -0.594939 30 C s
181 -0.573590 23 C s 53 0.573590 7 C s
Vector 147 Occ=0.000000D+00 E= 2.428919D-01 Symmetry=gu
MO Center= 5.3D-13, -5.1D-14, -5.9D-13, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
421 0.868438 53 C s 85 -0.868438 11 C s
69 0.809871 9 C s 205 -0.809871 26 C s
293 0.784761 37 C s 13 -0.784761 2 C s
269 0.613539 34 C s 213 -0.613539 27 C s
165 0.608847 21 C s 397 -0.608847 50 C s
Vector 148 Occ=0.000000D+00 E= 2.720057D-01 Symmetry=t2g
MO Center= -3.1D-13, -1.1D-12, -8.4D-13, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.401241 24 C px 46 -0.401241 6 C px
448 -0.396667 56 C pz 352 0.396667 44 C pz
216 0.396228 27 C pz 272 -0.396228 34 C pz
166 -0.387370 21 C px 398 0.387370 50 C px
54 0.383130 7 C px 182 -0.383130 23 C px
Vector 149 Occ=0.000000D+00 E= 2.720057D-01 Symmetry=t2g
MO Center= -2.3D-12, -3.7D-12, 1.5D-12, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 0.539324 42 C py 463 -0.539324 58 C py
414 0.509387 52 C px 94 -0.509387 12 C px
40 -0.504941 5 C pz 312 0.504941 39 C pz
327 -0.493730 41 C py 471 0.493730 59 C py
422 -0.465428 53 C px 86 0.465428 11 C px
Vector 150 Occ=0.000000D+00 E= 2.720057D-01 Symmetry=t2g
MO Center= -7.9D-14, 1.5D-13, 4.3D-15, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -0.479662 3 C pz 288 0.479662 36 C pz
198 -0.472175 25 C px 78 0.472175 10 C px
127 -0.456466 16 C py 247 0.456466 31 C py
16 0.449149 2 C pz 296 -0.449149 37 C pz
151 -0.428675 19 C py 375 0.428675 47 C py
Vector 151 Occ=0.000000D+00 E= 2.814148D-01 Symmetry=t1u
MO Center= -8.7D-15, 1.0D-14, 9.2D-15, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 0.802754 42 C s 461 -0.802754 58 C s
157 -0.802425 20 C s 365 0.802425 46 C s
93 -0.789012 12 C s 413 0.789012 52 C s
197 -0.788479 25 C s 77 0.788479 10 C s
245 0.780190 31 C s 125 -0.780190 16 C s
Vector 152 Occ=0.000000D+00 E= 2.814148D-01 Symmetry=t1u
MO Center= 2.5D-14, 2.9D-14, -1.8D-14, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.805409 1 C s 301 -0.805409 38 C s
253 0.752838 32 C s 229 -0.752838 29 C s
237 0.747465 30 C s 277 -0.747465 35 C s
325 0.716964 41 C s 469 -0.716964 59 C s
453 0.703111 57 C s 341 -0.703111 43 C s
Vector 153 Occ=0.000000D+00 E= 2.814148D-01 Symmetry=t1u
MO Center= -2.4D-13, -1.6D-13, -3.3D-14, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
421 0.780290 53 C s 85 -0.780290 11 C s
13 -0.779159 2 C s 293 0.779159 37 C s
37 0.754103 5 C s 309 -0.754103 39 C s
405 -0.752972 51 C s 101 0.752972 13 C s
69 0.660216 9 C s 205 -0.660216 26 C s
Vector 154 Occ=0.000000D+00 E= 2.918424D-01 Symmetry=hg
MO Center= -5.5D-13, -2.1D-13, -1.2D-13, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 1.469032 36 C s 21 1.469032 3 C s
149 1.435941 19 C s 373 1.435941 47 C s
277 1.325375 35 C s 237 1.325375 30 C s
429 1.307548 54 C s 117 1.307548 15 C s
477 1.127201 60 C s 357 1.127201 45 C s
Vector 155 Occ=0.000000D+00 E= 2.918424D-01 Symmetry=hg
MO Center= -1.9D-12, -8.8D-13, 1.3D-12, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.540811 14 C s 437 1.540811 55 C s
261 1.472146 33 C s 221 1.472146 28 C s
205 1.453541 26 C s 69 1.453541 9 C s
453 1.374569 57 C s 341 1.374569 43 C s
29 1.243578 4 C s 317 1.243578 40 C s
Vector 156 Occ=0.000000D+00 E= 2.918424D-01 Symmetry=hg
MO Center= -4.3D-14, 2.3D-14, -9.6D-14, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 1.536202 42 C s 461 1.536202 58 C s
197 1.462169 25 C s 77 1.462169 10 C s
365 1.440817 46 C s 157 1.440817 20 C s
93 1.424433 12 C s 413 1.424433 52 C s
125 1.262429 16 C s 245 1.262429 31 C s
Vector 157 Occ=0.000000D+00 E= 2.918424D-01 Symmetry=hg
MO Center= 1.7D-13, 6.5D-13, 2.0D-13, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 1.501169 41 C s 469 1.501169 59 C s
229 1.403874 29 C s 253 1.403874 32 C s
381 1.320788 48 C s 141 1.320788 18 C s
173 1.280845 22 C s 61 1.280845 8 C s
5 1.270183 1 C s 301 1.270183 38 C s
Vector 158 Occ=0.000000D+00 E= 2.918424D-01 Symmetry=hg
MO Center= -4.4D-12, 8.3D-13, -8.8D-13, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.491850 2 C s 293 1.491850 37 C s
405 1.408842 51 C s 101 1.408842 13 C s
189 1.332731 24 C s 45 1.332731 6 C s
445 1.219900 56 C s 349 1.219900 44 C s
309 -1.218094 39 C s 37 -1.218094 5 C s
Vector 159 Occ=0.000000D+00 E= 3.069441D-01 Symmetry=t2u
MO Center= 7.9D-15, 2.2D-14, -4.9D-15, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
373 -1.904639 47 C s 149 1.904639 19 C s
277 -1.874859 35 C s 237 1.874859 30 C s
357 1.873453 45 C s 477 -1.873453 60 C s
429 1.825268 54 C s 117 -1.825268 15 C s
285 1.824399 36 C s 21 -1.824399 3 C s
Vector 160 Occ=0.000000D+00 E= 3.069441D-01 Symmetry=t2u
MO Center= 1.9D-14, 1.4D-14, 7.9D-15, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
421 -1.713137 53 C s 85 1.713137 11 C s
213 -1.707141 27 C s 269 1.707141 34 C s
325 1.663176 41 C s 469 -1.663176 59 C s
253 1.653530 32 C s 229 -1.653530 29 C s
165 1.640594 21 C s 397 -1.640594 50 C s
Vector 161 Occ=0.000000D+00 E= 3.069441D-01 Symmetry=t2u
MO Center= 7.6D-14, -7.0D-14, 6.6D-14, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.975896 20 C s 365 -1.975896 46 C s
413 -1.971772 52 C s 93 1.971772 12 C s
245 -1.947295 31 C s 125 1.947295 16 C s
197 1.940623 25 C s 77 -1.940623 10 C s
333 -1.925495 42 C s 461 1.925495 58 C s
Vector 162 Occ=0.000000D+00 E= 3.217482D-01 Symmetry=gu
MO Center= -1.1D-13, 1.4D-13, -1.0D-13, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
445 1.581961 56 C s 349 -1.581961 44 C s
173 1.572390 22 C s 61 -1.572390 8 C s
357 1.435666 45 C s 477 -1.435666 60 C s
365 1.388209 46 C s 157 -1.388209 20 C s
53 1.325096 7 C s 181 -1.325096 23 C s
Vector 163 Occ=0.000000D+00 E= 3.217482D-01 Symmetry=gu
MO Center= -3.1D-13, -4.0D-13, 3.5D-12, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.601902 18 C s 381 -1.601902 48 C s
389 1.523431 49 C s 133 -1.523431 17 C s
213 1.464633 27 C s 269 -1.464633 34 C s
429 1.425251 54 C s 117 -1.425251 15 C s
77 1.376418 10 C s 197 -1.376418 25 C s
Vector 164 Occ=0.000000D+00 E= 3.217482D-01 Symmetry=gu
MO Center= 1.1D-12, -5.6D-13, -4.9D-13, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 1.593592 39 C s 37 -1.593592 5 C s
301 -1.492026 38 C s 5 1.492026 1 C s
405 1.432036 51 C s 101 -1.432036 13 C s
341 -1.413178 43 C s 453 1.413178 57 C s
373 1.364455 47 C s 149 -1.364455 19 C s
Vector 165 Occ=0.000000D+00 E= 3.217482D-01 Symmetry=gu
MO Center= 4.4D-12, -1.6D-13, -1.4D-12, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 -1.655796 3 C s 285 1.655796 36 C s
229 -1.514155 29 C s 253 1.514155 32 C s
397 1.452658 50 C s 165 -1.452658 21 C s
293 -1.382723 37 C s 13 1.382723 2 C s
69 -1.281705 9 C s 205 1.281705 26 C s
Vector 166 Occ=0.000000D+00 E= 3.333409D-01 Symmetry=ag
MO Center= -2.0D-15, -2.2D-16, -7.1D-15, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.112235 34 C py 443 0.112235 56 C py
211 -0.112235 27 C py 347 -0.112235 44 C py
106 -0.109160 14 C px 434 0.109160 55 C px
114 -0.109160 15 C px 426 0.109160 54 C px
378 -0.104324 48 C px 138 0.104324 18 C px
Vector 167 Occ=0.000000D+00 E= 3.360929D-01 Symmetry=gg
MO Center= 9.4D-14, -4.7D-14, -9.7D-15, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 2.290676 40 C s 29 2.290676 4 C s
21 -2.242070 3 C s 285 -2.242070 36 C s
117 1.956172 15 C s 429 1.956172 54 C s
261 -1.903044 33 C s 221 -1.903044 28 C s
109 -1.805634 14 C s 437 -1.805634 55 C s
Vector 168 Occ=0.000000D+00 E= 3.360929D-01 Symmetry=gg
MO Center= -1.4D-13, 1.1D-13, -2.0D-14, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 2.365760 19 C s 373 2.365760 47 C s
237 -2.171228 30 C s 277 -2.171228 35 C s
157 -2.087322 20 C s 365 -2.087322 46 C s
245 2.008463 31 C s 125 2.008463 16 C s
381 -1.738185 48 C s 141 -1.738185 18 C s
Vector 169 Occ=0.000000D+00 E= 3.360929D-01 Symmetry=gg
MO Center= -1.5D-13, -1.1D-13, 8.2D-14, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.266973 7 C s 181 2.266973 23 C s
133 2.242933 17 C s 389 2.242933 49 C s
45 -2.202181 6 C s 189 -2.202181 24 C s
165 -2.120271 21 C s 397 -2.120271 50 C s
5 1.814545 1 C s 301 1.814545 38 C s
Vector 170 Occ=0.000000D+00 E= 3.360929D-01 Symmetry=gg
MO Center= -3.7D-14, 1.5D-13, -1.2D-13, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 2.294393 57 C s 341 2.294393 43 C s
205 -2.287521 26 C s 69 -2.287521 9 C s
197 1.980301 25 C s 77 1.980301 10 C s
461 -1.971240 58 C s 333 -1.971240 42 C s
349 -1.737452 44 C s 445 -1.737452 56 C s
Vector 171 Occ=0.000000D+00 E= 3.678147D-01 Symmetry=t1g
MO Center= 4.1D-15, -3.5D-15, -4.6D-15, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 -0.834351 2 C px 294 0.834351 37 C px
246 -0.797163 31 C px 126 0.797163 16 C px
22 -0.731499 3 C px 286 0.731499 36 C px
152 -0.724274 19 C pz 376 0.724274 47 C pz
104 0.702074 13 C pz 408 -0.702074 51 C pz
Vector 172 Occ=0.000000D+00 E= 3.678147D-01 Symmetry=t1g
MO Center= 2.2D-13, -6.6D-15, 2.4D-14, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.733959 4 C py 319 -0.733959 40 C py
159 -0.728151 20 C py 367 0.728151 46 C py
23 0.688324 3 C py 287 -0.688324 36 C py
280 0.633740 35 C pz 240 -0.633740 30 C pz
424 -0.601116 53 C pz 88 0.601116 11 C pz
Vector 173 Occ=0.000000D+00 E= 3.678147D-01 Symmetry=t1g
MO Center= -7.5D-14, 1.0D-14, 9.6D-14, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.854780 12 C py 415 -0.854780 52 C py
7 -0.847812 1 C py 303 0.847812 38 C py
103 0.669665 13 C py 407 -0.669665 51 C py
87 0.659931 11 C py 423 -0.659931 53 C py
400 0.593161 50 C pz 168 -0.593161 21 C pz
Vector 174 Occ=0.000000D+00 E= 3.773110D-01 Symmetry=hg
MO Center= -1.6D-13, -1.8D-13, 9.3D-14, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 1.979393 28 C s 261 1.979393 33 C s
237 1.896991 30 C s 277 1.896991 35 C s
477 1.774714 60 C s 357 1.774714 45 C s
45 -1.603351 6 C s 189 -1.603351 24 C s
453 1.464494 57 C s 341 1.464494 43 C s
Vector 175 Occ=0.000000D+00 E= 3.773110D-01 Symmetry=hg
MO Center= 1.9D-14, -1.1D-13, 1.6D-13, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 1.921802 23 C s 53 1.921802 7 C s
133 -1.780183 17 C s 389 -1.780183 49 C s
213 1.702182 27 C s 269 1.702182 34 C s
349 -1.646881 44 C s 445 -1.646881 56 C s
205 1.454317 26 C s 69 1.454317 9 C s
Vector 176 Occ=0.000000D+00 E= 3.773110D-01 Symmetry=hg
MO Center= 2.7D-14, -1.0D-14, -4.5D-14, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 2.019215 39 C s 37 2.019215 5 C s
21 1.661592 3 C s 285 1.661592 36 C s
173 -1.607155 22 C s 61 -1.607155 8 C s
325 -1.585738 41 C s 469 -1.585738 59 C s
373 1.462109 47 C s 149 1.462109 19 C s
Vector 177 Occ=0.000000D+00 E= 3.773110D-01 Symmetry=hg
MO Center= -2.7D-14, 4.8D-14, -3.8D-14, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.960091 4 C s 317 1.960091 40 C s
293 1.768645 37 C s 13 1.768645 2 C s
141 -1.726284 18 C s 381 -1.726284 48 C s
365 -1.619533 46 C s 157 -1.619533 20 C s
69 1.510582 9 C s 205 1.510582 26 C s
Vector 178 Occ=0.000000D+00 E= 3.773110D-01 Symmetry=hg
MO Center= -5.2D-14, 1.0D-13, -1.9D-13, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.204905 1 C s 301 2.204905 38 C s
413 -1.995139 52 C s 93 -1.995139 12 C s
229 1.645446 29 C s 253 1.645446 32 C s
109 -1.552405 14 C s 437 -1.552405 55 C s
285 1.442724 36 C s 21 1.442724 3 C s
Vector 179 Occ=0.000000D+00 E= 4.145610D-01 Symmetry=t1u
MO Center= -1.4D-14, -7.0D-15, 1.3D-14, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
413 0.609022 52 C s 93 -0.609022 12 C s
261 -0.582403 33 C s 221 0.582403 28 C s
477 0.577645 60 C s 357 -0.577645 45 C s
5 -0.569218 1 C s 301 0.569218 38 C s
389 -0.505212 49 C s 133 0.505212 17 C s
Vector 180 Occ=0.000000D+00 E= 4.145610D-01 Symmetry=t1u
MO Center= 5.6D-13, -5.2D-13, -8.0D-13, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 0.601915 20 C s 365 -0.601915 46 C s
317 -0.589203 40 C s 29 0.589203 4 C s
61 0.561990 8 C s 173 -0.561990 22 C s
445 -0.531900 56 C s 349 0.531900 44 C s
325 -0.525581 41 C s 469 0.525581 59 C s
Vector 181 Occ=0.000000D+00 E= 4.145610D-01 Symmetry=t1u
MO Center= -7.2D-14, -3.2D-14, -2.9D-14, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 0.549150 36 C s 21 -0.549150 3 C s
253 0.543116 32 C s 229 -0.543116 29 C s
197 -0.540021 25 C s 77 0.540021 10 C s
405 -0.525512 51 C s 101 0.525512 13 C s
141 0.516970 18 C s 381 -0.516970 48 C s
Vector 182 Occ=0.000000D+00 E= 4.181023D-01 Symmetry=t2u
MO Center= -2.9D-14, -2.4D-14, -1.1D-14, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
301 -1.198635 38 C s 5 1.198635 1 C s
317 -1.133726 40 C s 29 1.133726 4 C s
285 -1.105922 36 C s 21 1.105922 3 C s
341 -1.042426 43 C s 453 1.042426 57 C s
237 1.029957 30 C s 277 -1.029957 35 C s
Vector 183 Occ=0.000000D+00 E= 4.181023D-01 Symmetry=t2u
MO Center= -3.2D-14, -4.5D-14, 8.1D-15, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.203370 10 C s 197 -1.203370 25 C s
141 1.178733 18 C s 381 -1.178733 48 C s
173 -1.144095 22 C s 61 1.144095 8 C s
365 -1.119458 46 C s 157 1.119458 20 C s
269 -1.088498 34 C s 213 1.088498 27 C s
Vector 184 Occ=0.000000D+00 E= 4.181023D-01 Symmetry=t2u
MO Center= -1.0D-13, -4.9D-14, 6.7D-14, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
413 1.197762 52 C s 93 -1.197762 12 C s
429 1.165195 54 C s 117 -1.165195 15 C s
477 1.067862 60 C s 357 -1.067862 45 C s
437 1.058220 55 C s 109 -1.058220 14 C s
461 1.035295 58 C s 333 -1.035295 42 C s
Vector 185 Occ=0.000000D+00 E= 4.246056D-01 Symmetry=t1u
MO Center= 1.1D-13, 2.7D-14, 1.3D-13, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 1.344130 28 C s 261 -1.344130 33 C s
133 1.327525 17 C s 389 -1.327525 49 C s
61 -1.285727 8 C s 173 1.285727 22 C s
117 1.232507 15 C s 429 -1.232507 54 C s
53 -1.199783 7 C s 181 1.199783 23 C s
Vector 186 Occ=0.000000D+00 E= 4.246056D-01 Symmetry=t1u
MO Center= -2.4D-13, 2.1D-13, -3.8D-14, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 1.388161 24 C s 45 -1.388161 6 C s
277 1.373619 35 C s 237 -1.373619 30 C s
397 -1.277440 50 C s 165 1.277440 21 C s
365 -1.202174 46 C s 157 1.202174 20 C s
453 -1.193481 57 C s 341 1.193481 43 C s
Vector 187 Occ=0.000000D+00 E= 4.246056D-01 Symmetry=t1u
MO Center= -1.4D-13, 1.9D-13, 8.2D-14, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.360204 9 C s 205 -1.360204 26 C s
149 1.359017 19 C s 373 -1.359017 47 C s
229 -1.249501 29 C s 253 1.249501 32 C s
245 1.243357 31 C s 125 -1.243357 16 C s
101 1.178909 13 C s 405 -1.178909 51 C s
Vector 188 Occ=0.000000D+00 E= 4.818201D-01 Symmetry=ag
MO Center= 7.4D-15, 9.1D-15, 7.3D-15, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
375 0.156789 47 C py 151 -0.156789 19 C py
207 0.156789 26 C py 71 -0.156789 9 C py
342 -0.156086 43 C px 454 0.156086 57 C px
278 -0.156086 35 C px 238 0.156086 30 C px
Vector 189 Occ=0.000000D+00 E= 4.830315D-01 Symmetry=hg
MO Center= -4.6D-14, -1.2D-14, 4.4D-14, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
373 0.367176 47 C s 149 0.367176 19 C s
365 0.351947 46 C s 157 0.351947 20 C s
261 -0.339283 33 C s 221 -0.339283 28 C s
413 -0.319261 52 C s 93 -0.319261 12 C s
69 0.310178 9 C s 205 0.310178 26 C s
Vector 190 Occ=0.000000D+00 E= 4.830315D-01 Symmetry=hg
MO Center= -1.5D-13, -2.1D-13, 7.8D-14, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
461 0.371148 58 C s 333 0.371148 42 C s
37 0.341576 5 C s 309 0.341576 39 C s
125 -0.314392 16 C s 245 -0.314392 31 C s
341 0.290517 43 C s 453 0.290517 57 C s
437 -0.288920 55 C s 109 -0.288920 14 C s
Vector 191 Occ=0.000000D+00 E= 4.830315D-01 Symmetry=hg
MO Center= 5.8D-14, -8.5D-14, 6.0D-14, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 0.388723 36 C s 21 0.388723 3 C s
429 -0.385783 54 C s 117 -0.385783 15 C s
293 0.344021 37 C s 13 0.344021 2 C s
389 -0.321840 49 C s 133 -0.321840 17 C s
5 0.276776 1 C s 301 0.276776 38 C s
Vector 192 Occ=0.000000D+00 E= 4.830315D-01 Symmetry=hg
MO Center= -1.8D-13, 1.9D-14, 1.5D-13, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
421 0.429860 53 C s 85 0.429860 11 C s
397 -0.354186 50 C s 165 -0.354186 21 C s
269 -0.319074 34 C s 213 -0.319074 27 C s
13 0.273530 2 C s 293 0.273530 37 C s
445 -0.272233 56 C s 349 -0.272233 44 C s
Vector 193 Occ=0.000000D+00 E= 4.830315D-01 Symmetry=hg
MO Center= -4.4D-13, -3.2D-14, 1.5D-13, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
405 0.378891 51 C s 101 0.378891 13 C s
189 -0.378306 24 C s 45 -0.378306 6 C s
253 0.318674 32 C s 229 0.318674 29 C s
325 -0.310441 41 C s 469 -0.310441 59 C s
181 -0.295233 23 C s 53 -0.295233 7 C s
Vector 194 Occ=0.000000D+00 E= 4.873149D-01 Symmetry=hu
MO Center= 1.1D-13, 1.2D-12, -1.9D-12, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.534842 5 C s 309 -1.534842 39 C s
29 -1.522585 4 C s 317 1.522585 40 C s
152 -1.484402 19 C pz 376 -1.484402 47 C pz
472 1.464017 59 C pz 328 1.464017 41 C pz
109 1.436022 14 C s 437 -1.436022 55 C s
Vector 195 Occ=0.000000D+00 E= 4.873149D-01 Symmetry=hu
MO Center= 3.6D-13, 3.2D-13, 1.4D-13, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 1.736617 36 C s 21 -1.736617 3 C s
117 1.658011 15 C s 429 -1.658011 54 C s
400 1.399119 50 C pz 168 1.399119 21 C pz
77 1.350547 10 C s 197 -1.350547 25 C s
269 1.325567 34 C s 213 -1.325567 27 C s
Vector 196 Occ=0.000000D+00 E= 4.873149D-01 Symmetry=hu
MO Center= 2.1D-13, -1.6D-13, 5.3D-14, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -1.810586 9 C s 205 1.810586 26 C s
303 -1.746916 38 C py 7 -1.746916 1 C py
373 1.675125 47 C s 149 -1.675125 19 C s
95 -1.581132 12 C py 415 -1.581132 52 C py
453 -1.474730 57 C s 341 1.474730 43 C s
Vector 197 Occ=0.000000D+00 E= 4.873149D-01 Symmetry=hu
MO Center= -8.1D-13, -3.2D-13, 1.4D-12, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
381 1.627623 48 C s 141 -1.627623 18 C s
469 -1.454978 59 C s 325 1.454978 41 C s
214 -1.383132 27 C px 270 -1.383132 34 C px
389 -1.352305 49 C s 133 1.352305 17 C s
189 1.343129 24 C s 45 -1.343129 6 C s
Vector 198 Occ=0.000000D+00 E= 4.873149D-01 Symmetry=hu
MO Center= 1.4D-12, 1.1D-12, -8.0D-13, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.718046 20 C s 365 -1.718046 46 C s
350 1.611166 44 C px 446 1.611166 56 C px
245 1.408470 31 C s 125 -1.408470 16 C s
61 -1.408360 8 C s 173 1.408360 22 C s
413 1.393668 52 C s 93 -1.393668 12 C s
Vector 199 Occ=0.000000D+00 E= 5.108896D-01 Symmetry=hg
MO Center= 9.1D-14, -6.3D-13, -1.3D-13, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.946168 7 C s 181 0.946168 23 C s
421 0.914421 53 C s 85 0.914421 11 C s
277 -0.905268 35 C s 237 -0.905268 30 C s
5 -0.805521 1 C s 301 -0.805521 38 C s
269 0.745791 34 C s 213 0.745791 27 C s
------------------------------------------------------------
EAF file 0: "/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/c60.aoints.0" size=182976512 bytes
------------------------------------------------------------
write read awrite aread wait
----- ---- ------ ----- ----
calls: 361 18 0 5927 5927
data(b): 1.89e+08 9.44e+06 0.00e+00 3.11e+09
time(s): 2.22e-01 7.07e-03 0.00e+00 1.62e+00 2.68e-03
rate(mb/s): 8.51e+02 1.33e+03 0.00e+00* 1.91e+03*
------------------------------------------------------------
* = Effective rate. Full wait time used for read and write.
center of mass
--------------
x = 0.00000000 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
21417.006886203708 0.000000000000 0.000000000005
0.000000000000 21417.006886203693 0.000000000001
0.000000000005 0.000000000001 21417.006886203715
Mulliken analysis of the total density
--------------------------------------
Atom Charge Shell Charges
----------- ------ -------------------------------------------------------
1 C 4 4.00 1.13 2.57 -0.31 0.61
2 C 4 4.00 1.13 2.57 -0.31 0.61
3 C 4 4.00 1.13 2.57 -0.31 0.61
4 C 4 4.00 1.13 2.57 -0.31 0.61
5 C 4 4.00 1.13 2.57 -0.31 0.61
6 C 4 4.00 1.13 2.57 -0.31 0.61
7 C 4 4.00 1.13 2.57 -0.31 0.61
8 C 4 4.00 1.13 2.57 -0.31 0.61
9 C 4 4.00 1.13 2.57 -0.31 0.61
10 C 4 4.00 1.13 2.57 -0.31 0.61
11 C 4 4.00 1.13 2.57 -0.31 0.61
12 C 4 4.00 1.13 2.57 -0.31 0.61
13 C 4 4.00 1.13 2.57 -0.31 0.61
14 C 4 4.00 1.13 2.57 -0.31 0.61
15 C 4 4.00 1.13 2.57 -0.31 0.61
16 C 4 4.00 1.13 2.57 -0.31 0.61
17 C 4 4.00 1.13 2.57 -0.31 0.61
18 C 4 4.00 1.13 2.57 -0.31 0.61
19 C 4 4.00 1.13 2.57 -0.31 0.61
20 C 4 4.00 1.13 2.57 -0.31 0.61
21 C 4 4.00 1.13 2.57 -0.31 0.61
22 C 4 4.00 1.13 2.57 -0.31 0.61
23 C 4 4.00 1.13 2.57 -0.31 0.61
24 C 4 4.00 1.13 2.57 -0.31 0.61
25 C 4 4.00 1.13 2.57 -0.31 0.61
26 C 4 4.00 1.13 2.57 -0.31 0.61
27 C 4 4.00 1.13 2.57 -0.31 0.61
28 C 4 4.00 1.13 2.57 -0.31 0.61
29 C 4 4.00 1.13 2.57 -0.31 0.61
30 C 4 4.00 1.13 2.57 -0.31 0.61
31 C 4 4.00 1.13 2.57 -0.31 0.61
32 C 4 4.00 1.13 2.57 -0.31 0.61
33 C 4 4.00 1.13 2.57 -0.31 0.61
34 C 4 4.00 1.13 2.57 -0.31 0.61
35 C 4 4.00 1.13 2.57 -0.31 0.61
36 C 4 4.00 1.13 2.57 -0.31 0.61
37 C 4 4.00 1.13 2.57 -0.31 0.61
38 C 4 4.00 1.13 2.57 -0.31 0.61
39 C 4 4.00 1.13 2.57 -0.31 0.61
40 C 4 4.00 1.13 2.57 -0.31 0.61
41 C 4 4.00 1.13 2.57 -0.31 0.61
42 C 4 4.00 1.13 2.57 -0.31 0.61
43 C 4 4.00 1.13 2.57 -0.31 0.61
44 C 4 4.00 1.13 2.57 -0.31 0.61
45 C 4 4.00 1.13 2.57 -0.31 0.61
46 C 4 4.00 1.13 2.57 -0.31 0.61
47 C 4 4.00 1.13 2.57 -0.31 0.61
48 C 4 4.00 1.13 2.57 -0.31 0.61
49 C 4 4.00 1.13 2.57 -0.31 0.61
50 C 4 4.00 1.13 2.57 -0.31 0.61
51 C 4 4.00 1.13 2.57 -0.31 0.61
52 C 4 4.00 1.13 2.57 -0.31 0.61
53 C 4 4.00 1.13 2.57 -0.31 0.61
54 C 4 4.00 1.13 2.57 -0.31 0.61
55 C 4 4.00 1.13 2.57 -0.31 0.61
56 C 4 4.00 1.13 2.57 -0.31 0.61
57 C 4 4.00 1.13 2.57 -0.31 0.61
58 C 4 4.00 1.13 2.57 -0.31 0.61
59 C 4 4.00 1.13 2.57 -0.31 0.61
60 C 4 4.00 1.13 2.57 -0.31 0.61
Multipole analysis of the density wrt the origin
------------------------------------------------
L x y z total open nuclear
- - - - ----- ---- -------
0 0 0 0 0.000000 0.000000 240.000000
1 1 0 0 0.000000 0.000000 0.000000
1 0 1 0 0.000000 0.000000 0.000000
1 0 0 1 0.000000 0.000000 0.000000
2 2 0 0 -268.728011 0.000000 3569.501148
2 1 1 0 0.000000 0.000000 0.000000
2 1 0 1 0.000000 0.000000 0.000000
2 0 2 0 -268.728011 0.000000 3569.501148
2 0 1 1 0.000000 0.000000 0.000000
2 0 0 2 -268.728011 0.000000 3569.501148
Parallel integral file used 1395 records with 0 large values
Task times cpu: 64.2s wall: 66.4s
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 484 484 8.50e+04 2.79e+04 2.06e+06 0 0 2.03e+04
number of processes/call 1.15e+00 1.10e+00 1.00e+00 0.00e+00 0.00e+00
bytes total: 5.78e+08 1.56e+08 1.08e+09 0.00e+00 0.00e+00 1.62e+05
bytes remote: 3.11e+08 5.61e+07 7.98e+08 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 6347776 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 40 14
current total bytes 0 0
maximum total bytes 381800 22521752
maximum total K-bytes 382 22522
maximum total M-bytes 1 23
NWChem Input Module
-------------------
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
E. Apra, T.L. Windus, W.A. de Jong
"NWChem: a comprehensive and scalable open-source
solution for large scale molecular simulations"
Comput. Phys. Commun. 181, 1477 (2010)
doi:10.1016/j.cpc.2010.04.018
AUTHORS & CONTRIBUTORS
----------------------
E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma,
M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond,
J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan,
R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha,
V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart,
Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown,
G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao,
R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell,
D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan,
K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe,
B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield,
X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone,
M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang.
Total times cpu: 64.3s wall: 66.5s
Reference in a new issue View git blame Copy permalink