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NWChem/QA/tests/dft_napht_masvp/dft_napht_masvp.out
edoapra 372b90c179
test for ma basis
2026-04-30 14:08:04 -07:00

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argument 1 = /Users/edo/nwchem/nwchem-hwloc/QA/tests/dft_napht_masvp/dft_napht_masvp.nw
NWChem w/ OpenMP: # of HW cores = 8
NWChem w/ OpenMP: nprocs/node = 2
NWChem w/ OpenMP: maximum threads = 2
============================== echo of input deck ==============================
echo
start
title "naphthalene in ma-SVP basis set"
geometry# units au
C 2.4044 0.7559 0.0000
C 2.4328 -0.6584 0.0000
C 1.2672 -1.3753 0.0000
C 0.0142 -0.7050 0.0000
C -0.0142 0.7048 0.0000
C 1.2108 1.4252 0.0000
C -1.2672 1.3754 0.0000
C -2.4328 0.6585 0.0000
C -2.4043 -0.7558 0.0000
C -1.2108 -1.4254 0.0000
H 3.3509 1.3062 0.0000
H 3.4006 -1.1703 0.0000
H 1.2810 -2.4710 0.0000
H 1.1803 2.5206 0.0000
H -1.2808 2.4710 0.0000
H -3.4008 1.1701 0.0000
H -3.3508 -1.3060 0.0000
H -1.1805 -2.5207 0.0000
end
basis "ao basis" spherical
* library ma-svp
end
dft
xc M06-2X
end
task dft optimize
================================================================================
Northwest Computational Chemistry Package (NWChem) 7.3.1
--------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2025
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 = WD86392
program = /Users/edo/nwchem/nwchem-hwloc/bin/MACX64/nwchem
date = Thu Apr 30 14:02:29 2026
compiled = Thu_Apr_23_11:50:52_2026
source = /Users/edo/nwchem/nwchem-hwloc
nwchem branch = 7.3.1
nwchem revision = v7.2.0-beta1-1834-g55511e7cce
ga revision = 5.9.2
use scalapack = T
input = /Users/edo/nwchem/nwchem-hwloc/QA/tests/dft_napht_masvp/dft_napht_masvp.nw
prefix = dft_napht_masvp.
data base = ./dft_napht_masvp.db
status = startup
nproc = 4
time left = -1s
Memory information
------------------
heap = 26214396 doubles = 200.0 Mbytes
stack = 26214401 doubles = 200.0 Mbytes
global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack)
total = 104857597 doubles = 800.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = .
0 scratch = .
NWChem Input Module
-------------------
naphthalene in ma-SVP basis set
-------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
D2H symmetry detected
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
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 0.70729306 -2.41906526 0.00000000
2 C 6.0000 -0.70729306 -2.41906526 0.00000000
3 C 6.0000 -1.40060892 -1.23925169 0.00000000
4 C 6.0000 -0.70504301 0.00000000 0.00000000
5 C 6.0000 0.70504301 0.00000000 0.00000000
6 C 6.0000 1.40060892 -1.23925169 0.00000000
7 C 6.0000 1.40060892 1.23925169 0.00000000
8 C 6.0000 0.70729306 2.41906526 0.00000000
9 C 6.0000 -0.70729306 2.41906526 0.00000000
10 C 6.0000 -1.40060892 1.23925169 0.00000000
11 H 1.0000 1.23840086 -3.37645880 0.00000000
12 H 1.0000 -1.23840086 -3.37645880 0.00000000
13 H 1.0000 -2.49633081 -1.23090036 0.00000000
14 H 1.0000 2.49633081 -1.23090036 0.00000000
15 H 1.0000 2.49633081 1.23090036 0.00000000
16 H 1.0000 1.23840086 3.37645880 0.00000000
17 H 1.0000 -1.23840086 3.37645880 0.00000000
18 H 1.0000 -2.49633081 1.23090036 0.00000000
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 458.7150556667
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 -0.0000000000 0.0000000000
Symmetry information
--------------------
Group name D2h
Group number 26
Group order 8
No. of unique centers 5
Symmetry unique atoms
1 3 4 11 13
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.41459
2 Stretch 1 6 1.36845
3 Stretch 1 11 1.09484
4 Stretch 2 3 1.36845
5 Stretch 2 12 1.09484
6 Stretch 3 4 1.42111
7 Stretch 3 13 1.09575
8 Stretch 4 5 1.41009
9 Stretch 4 10 1.42111
10 Stretch 5 6 1.42111
11 Stretch 5 7 1.42111
12 Stretch 6 14 1.09575
13 Stretch 7 8 1.36845
14 Stretch 7 15 1.09575
15 Stretch 8 9 1.41459
16 Stretch 8 16 1.09484
17 Stretch 9 10 1.36845
18 Stretch 9 17 1.09484
19 Stretch 10 18 1.09575
20 Bend 1 2 3 120.44057
21 Bend 1 2 12 119.01904
22 Bend 1 6 5 120.25485
23 Bend 1 6 14 120.87725
24 Bend 2 1 6 120.44057
25 Bend 2 1 11 119.01904
26 Bend 2 3 4 120.25485
27 Bend 2 3 13 120.87725
28 Bend 3 2 12 120.54040
29 Bend 3 4 5 119.30458
30 Bend 3 4 10 121.39084
31 Bend 4 3 13 118.86789
32 Bend 4 5 6 119.30458
33 Bend 4 5 7 119.30458
34 Bend 4 10 9 120.25485
35 Bend 4 10 18 118.86789
36 Bend 5 4 10 119.30458
37 Bend 5 6 14 118.86789
38 Bend 5 7 8 120.25485
39 Bend 5 7 15 118.86789
40 Bend 6 1 11 120.54040
41 Bend 6 5 7 121.39084
42 Bend 7 8 9 120.44057
43 Bend 7 8 16 120.54040
44 Bend 8 7 15 120.87725
45 Bend 8 9 10 120.44057
46 Bend 8 9 17 119.01904
47 Bend 9 8 16 119.01904
48 Bend 9 10 18 120.87725
49 Bend 10 9 17 120.54040
50 Torsion 1 2 3 4 0.00000
51 Torsion 1 2 3 13 180.00000
52 Torsion 1 6 5 4 0.00000
53 Torsion 1 6 5 7 180.00000
54 Torsion 2 1 6 5 0.00000
55 Torsion 2 1 6 14 180.00000
56 Torsion 2 3 4 5 0.00000
57 Torsion 2 3 4 10 180.00000
58 Torsion 3 2 1 6 0.00000
59 Torsion 3 2 1 11 180.00000
60 Torsion 3 4 5 6 0.00000
61 Torsion 3 4 5 7 180.00000
62 Torsion 3 4 10 9 180.00000
63 Torsion 3 4 10 18 0.00000
64 Torsion 4 3 2 12 180.00000
65 Torsion 4 5 6 14 180.00000
66 Torsion 4 5 7 8 0.00000
67 Torsion 4 5 7 15 180.00000
68 Torsion 4 10 9 8 0.00000
69 Torsion 4 10 9 17 180.00000
70 Torsion 5 4 3 13 180.00000
71 Torsion 5 4 10 9 0.00000
72 Torsion 5 4 10 18 180.00000
73 Torsion 5 6 1 11 180.00000
74 Torsion 5 7 8 9 0.00000
75 Torsion 5 7 8 16 180.00000
76 Torsion 6 1 2 12 180.00000
77 Torsion 6 5 4 10 180.00000
78 Torsion 6 5 7 8 180.00000
79 Torsion 6 5 7 15 0.00000
80 Torsion 7 5 4 10 -0.00000
81 Torsion 7 5 6 14 0.00000
82 Torsion 7 8 9 10 0.00000
83 Torsion 7 8 9 17 180.00000
84 Torsion 8 9 10 18 180.00000
85 Torsion 9 8 7 15 180.00000
86 Torsion 10 4 3 13 0.00000
87 Torsion 10 9 8 16 180.00000
88 Torsion 11 1 2 12 0.00000
89 Torsion 11 1 6 14 0.00000
90 Torsion 12 2 3 13 0.00000
91 Torsion 15 7 8 16 0.00000
92 Torsion 16 8 9 17 -0.00000
93 Torsion 17 9 10 18 0.00000
XYZ format geometry
-------------------
18
geometry
C 0.70729306 -2.41906526 0.00000000
C -0.70729306 -2.41906526 0.00000000
C -1.40060892 -1.23925169 0.00000000
C -0.70504301 0.00000000 0.00000000
C 0.70504301 0.00000000 0.00000000
C 1.40060892 -1.23925169 0.00000000
C 1.40060892 1.23925169 0.00000000
C 0.70729306 2.41906526 0.00000000
C -0.70729306 2.41906526 0.00000000
C -1.40060892 1.23925169 0.00000000
H 1.23840086 -3.37645880 0.00000000
H -1.23840086 -3.37645880 0.00000000
H -2.49633081 -1.23090036 0.00000000
H 2.49633081 -1.23090036 0.00000000
H 2.49633081 1.23090036 0.00000000
H 1.23840086 3.37645880 0.00000000
H -1.23840086 3.37645880 0.00000000
H -2.49633081 1.23090036 0.00000000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.67318 | 1.41459
3 C | 2 C | 2.58599 | 1.36845
4 C | 3 C | 2.68551 | 1.42111
5 C | 4 C | 2.66468 | 1.41009
6 C | 1 C | 2.58599 | 1.36845
6 C | 5 C | 2.68551 | 1.42111
7 C | 5 C | 2.68551 | 1.42111
8 C | 7 C | 2.58599 | 1.36845
9 C | 8 C | 2.67318 | 1.41459
10 C | 4 C | 2.68551 | 1.42111
10 C | 9 C | 2.58599 | 1.36845
11 H | 1 C | 2.06895 | 1.09484
12 H | 2 C | 2.06895 | 1.09484
13 H | 3 C | 2.07067 | 1.09575
14 H | 6 C | 2.07067 | 1.09575
15 H | 7 C | 2.07067 | 1.09575
16 H | 8 C | 2.06895 | 1.09484
17 H | 9 C | 2.06895 | 1.09484
18 H | 10 C | 2.07067 | 1.09575
------------------------------------------------------------------------------
number of included internuclear distances: 19
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 6 C | 120.44
2 C | 1 C | 11 H | 119.02
6 C | 1 C | 11 H | 120.54
1 C | 2 C | 3 C | 120.44
1 C | 2 C | 12 H | 119.02
3 C | 2 C | 12 H | 120.54
2 C | 3 C | 4 C | 120.25
2 C | 3 C | 13 H | 120.88
4 C | 3 C | 13 H | 118.87
3 C | 4 C | 5 C | 119.30
3 C | 4 C | 10 C | 121.39
5 C | 4 C | 10 C | 119.30
4 C | 5 C | 6 C | 119.30
4 C | 5 C | 7 C | 119.30
6 C | 5 C | 7 C | 121.39
1 C | 6 C | 5 C | 120.25
1 C | 6 C | 14 H | 120.88
5 C | 6 C | 14 H | 118.87
5 C | 7 C | 8 C | 120.25
5 C | 7 C | 15 H | 118.87
8 C | 7 C | 15 H | 120.88
7 C | 8 C | 9 C | 120.44
7 C | 8 C | 16 H | 120.54
9 C | 8 C | 16 H | 119.02
8 C | 9 C | 10 C | 120.44
8 C | 9 C | 17 H | 119.02
10 C | 9 C | 17 H | 120.54
4 C | 10 C | 9 C | 120.25
4 C | 10 C | 18 H | 118.87
9 C | 10 C | 18 H | 120.88
------------------------------------------------------------------------------
number of included internuclear angles: 30
==============================================================================
Summary of "ao basis" -> "" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
* ma-svp on all atoms
NWChem Geometry Optimization
----------------------------
naphthalene in ma-SVP basis set
no constraints, skipping 0.0000000000000000
maximum gradient threshold (gmax) = 0.000450
rms gradient threshold (grms) = 0.000300
maximum cartesian step threshold (xmax) = 0.001800
rms cartesian step threshold (xrms) = 0.001200
fixed trust radius (trust) = 0.300000
maximum step size to saddle (sadstp) = 0.100000
energy precision (eprec) = 5.0D-06
maximum number of steps (nptopt) = 40
initial hessian option (inhess) = 0
line search option (linopt) = 1
hessian update option (modupd) = 1
saddle point option (modsad) = 0
initial eigen-mode to follow (moddir) = 0
initial variable to follow (vardir) = 0
follow first negative mode (firstneg) = T
apply conjugacy (opcg) = F
source of zmatrix = autoz
-------------------
Energy Minimization
-------------------
Names of Z-matrix variables
1 2 3 4 5
6 7 8 9 10
11 12 13 14 15
16 17 18 19 20
21 22 23 24 25
26 27 28 29 30
31 32 33 34 35
36 37 38 39 40
41 42 43 44 45
46 47 48 49 50
51 52 53 54 55
56 57 58 59 60
61 62 63 64 65
66 67 68 69 70
71 72 73 74 75
76 77 78 79 80
81 82 83 84 85
86 87 88 89 90
91 92 93
Variables with the same non-blank name are constrained to be equal
Using diagonal initial Hessian
Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10
--------
Step 0
--------
Geometry "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 0.70729306 -2.41906526 0.00000000
2 C 6.0000 -0.70729306 -2.41906526 0.00000000
3 C 6.0000 -1.40060892 -1.23925169 0.00000000
4 C 6.0000 -0.70504301 0.00000000 0.00000000
5 C 6.0000 0.70504301 0.00000000 0.00000000
6 C 6.0000 1.40060892 -1.23925169 0.00000000
7 C 6.0000 1.40060892 1.23925169 0.00000000
8 C 6.0000 0.70729306 2.41906526 0.00000000
9 C 6.0000 -0.70729306 2.41906526 0.00000000
10 C 6.0000 -1.40060892 1.23925169 0.00000000
11 H 1.0000 1.23840086 -3.37645880 0.00000000
12 H 1.0000 -1.23840086 -3.37645880 0.00000000
13 H 1.0000 -2.49633081 -1.23090036 0.00000000
14 H 1.0000 2.49633081 -1.23090036 0.00000000
15 H 1.0000 2.49633081 1.23090036 0.00000000
16 H 1.0000 1.23840086 3.37645880 0.00000000
17 H 1.0000 -1.23840086 3.37645880 0.00000000
18 H 1.0000 -2.49633081 1.23090036 0.00000000
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 458.7150556667
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 -0.0000000000 0.0000000000
Symmetry information
--------------------
Group name D2h
Group number 26
Group order 8
No. of unique centers 5
Symmetry unique atoms
1 3 4 11 13
NWChem DFT Module
-----------------
naphthalene in ma-SVP basis set
Basis "ao basis" -> "ao basis" (spherical)
-----
C (Carbon)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.23840170E+03 0.005457
1 S 1.86290050E+02 0.040638
1 S 4.22511760E+01 0.180256
1 S 1.16765580E+01 0.463151
1 S 3.59305060E+00 0.440872
2 S 4.02451470E-01 1.000000
3 S 1.30901830E-01 1.000000
4 P 9.46809710E+00 0.038388
4 P 2.01035450E+00 0.211170
4 P 5.47710050E-01 0.513282
5 P 1.52686140E-01 1.000000
6 D 8.00000000E-01 1.000000
7 S 4.36339420E-02 1.000000
8 P 5.08953790E-02 1.000000
H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.30107010E+01 0.019682
1 S 1.96225720E+00 0.137965
1 S 4.44537960E-01 0.478319
2 S 1.21949620E-01 1.000000
3 P 8.00000000E-01 1.000000
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C ma-svp 8 18 4s3p1d
H ma-svp 3 5 2s1p
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C ma-svp 8 18 4s3p1d
H ma-svp 3 5 2s1p
Symmetry analysis of basis
--------------------------
ag 43
au 13
b1g 38
b1u 16
b2g 16
b2u 38
b3g 13
b3u 43
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 18
No. of electrons : 68
Alpha electrons : 34
Beta electrons : 34
Charge : 0
Spin multiplicity: 1
Use of symmetry is: on ; symmetry adaption is: on
Maximum number of iterations: 50
AO basis - number of functions: 220
number of shells: 104
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 237
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters 50 iters 50 iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.37007E-06
Largest S eigenvalue : 3.77607E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
2.37D-06 3.78D-06
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -380.25046868
Non-variational initial energy
------------------------------
Total energy = -387.913544
1-e energy = -1418.399090
2-e energy = 571.770490
HOMO = -0.265258
LUMO = -0.064965
Symmetry analysis of molecular orbitals - initial
-------------------------------------------------
Numbering of irreducible representations:
1 ag 2 au 3 b1g 4 b1u 5 b2g
6 b2u 7 b3g 8 b3u
Orbital symmetries:
1 ag 2 b2u 3 b3u 4 ag 5 b1g
6 b3u 7 b2u 8 ag 9 b1g 10 b3u
11 ag 12 b2u 13 b3u 14 ag 15 b1g
16 b2u 17 b3u 18 ag 19 b1g 20 b2u
21 ag 22 b3u 23 ag 24 b1u 25 b1g
26 b2u 27 b3u 28 b3g 29 b2u 30 b1g
31 ag 32 b2g 33 b1u 34 au 35 b3g
36 b2g 37 b1u 38 ag 39 b2u 40 b3u
41 ag 42 b1g 43 ag 44 au
Time after variat. SCF: 0.9
Time prior to 1st pass: 0.9
Grid_pts file = ./dft_napht_masvp.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 11 Max. recs in file = 253312716
Grid integrated density: 67.992525524242
Requested integration accuracy: 0.10E-05
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 0.00 242
Stack Space remaining (MW): 26.21 26212740
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -385.3711800374 -8.44D+02 1.27D-02 4.43D-01 1.7
d= 0,ls=0.0,diis 2 -385.4433428795 -7.22D-02 2.91D-03 1.40D-02 2.5
d= 0,ls=0.0,diis 3 -385.4451339888 -1.79D-03 7.57D-04 3.98D-03 3.4
d= 0,ls=0.0,diis 4 -385.4445452511 5.89D-04 9.21D-04 6.49D-04 4.2
d= 0,ls=0.0,diis 5 -385.4446544024 -1.09D-04 5.03D-04 6.71D-05 5.1
Resetting Diis
d= 0,ls=0.0,diis 6 -385.4446670957 -1.27D-05 1.52D-04 1.39D-05 5.9
d= 0,ls=0.0,diis 7 -385.4446690952 -2.00D-06 5.85D-05 1.18D-06 6.7
d= 0,ls=0.0,diis 8 -385.4446690638 3.14D-08 8.37D-06 1.60D-06 7.5
Total DFT energy = -385.444669063794
One electron energy = -1427.051327058371
Coulomb energy = 639.853021753295
Exchange-Corr. energy = -56.961419425411
Nuclear repulsion energy = 458.715055666693
Numeric. integr. density = 67.999992994345
Total iterative time = 6.6s
Occupations of the irreducible representations
----------------------------------------------
irrep alpha beta
-------- -------- --------
ag 9.0 9.0
au 1.0 1.0
b1g 6.0 6.0
b1u 2.0 2.0
b2g 1.0 1.0
b2u 7.0 7.0
b3g 1.0 1.0
b3u 7.0 7.0
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.056752D+01 Symmetry=ag
MO Center= 1.2D-16, 3.9D-18, 3.7D-37, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.696645 4 C s 73 0.696645 5 C s
69 -0.122541 4 C s 87 -0.122541 5 C s
51 0.060334 3 C s 105 0.060334 6 C s
123 0.060334 7 C s 177 0.060334 10 C s
37 0.045698 3 C s 91 0.045698 6 C s
Vector 2 Occ=2.000000D+00 E=-1.056687D+01 Symmetry=b3u
MO Center= 9.8D-17, -2.5D-18, -9.7D-37, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.695193 4 C s 73 -0.695193 5 C s
70 -0.064853 4 C px 88 -0.064853 5 C px
37 0.053684 3 C s 91 -0.053684 6 C s
109 -0.053684 7 C s 163 0.053684 10 C s
56 0.032508 4 C s 74 -0.032508 5 C s
Vector 3 Occ=2.000000D+00 E=-1.056324D+01 Symmetry=b2u
MO Center= 1.4D-17, 4.6D-16, -1.0D-34, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.442595 3 C s 91 0.442595 6 C s
109 -0.442595 7 C s 163 -0.442595 10 C s
1 0.220953 1 C s 19 0.220953 2 C s
127 -0.220953 8 C s 145 -0.220953 9 C s
51 -0.068077 3 C s 105 -0.068077 6 C s
Vector 4 Occ=2.000000D+00 E=-1.056320D+01 Symmetry=b1g
MO Center= -2.5D-12, -2.1D-11, 5.0D-18, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.474887 3 C s 91 -0.474887 6 C s
109 0.474887 7 C s 163 -0.474887 10 C s
1 -0.138136 1 C s 19 0.138136 2 C s
127 0.138136 8 C s 145 -0.138136 9 C s
71 -0.078840 4 C py 89 0.078840 5 C py
Vector 5 Occ=2.000000D+00 E=-1.056319D+01 Symmetry=ag
MO Center= -1.8D-16, -2.5D-16, 5.1D-29, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.439648 3 C s 91 0.439648 6 C s
109 0.439648 7 C s 163 0.439648 10 C s
1 0.222936 1 C s 19 0.222936 2 C s
127 0.222936 8 C s 145 0.222936 9 C s
69 -0.076559 4 C s 87 -0.076559 5 C s
Vector 6 Occ=2.000000D+00 E=-1.056315D+01 Symmetry=b3u
MO Center= -7.7D-17, 2.2D-11, -3.3D-29, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.471923 3 C s 91 -0.471923 6 C s
109 -0.471923 7 C s 163 0.471923 10 C s
1 -0.137954 1 C s 19 0.137954 2 C s
127 -0.137954 8 C s 145 0.137954 9 C s
55 -0.075410 4 C s 73 0.075410 5 C s
Vector 7 Occ=2.000000D+00 E=-1.056216D+01 Symmetry=b2u
MO Center= -6.8D-13, -4.3D-10, 5.7D-17, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.442605 1 C s 19 0.442605 2 C s
127 -0.442605 8 C s 145 -0.442605 9 C s
37 -0.220775 3 C s 91 -0.220775 6 C s
109 0.220775 7 C s 163 0.220775 10 C s
15 -0.026980 1 C s 33 -0.026980 2 C s
Vector 8 Occ=2.000000D+00 E=-1.056214D+01 Symmetry=ag
MO Center= -9.8D-17, 4.3D-10, -3.1D-28, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.441637 1 C s 19 0.441637 2 C s
127 0.441637 8 C s 145 0.441637 9 C s
37 -0.222020 3 C s 91 -0.222020 6 C s
109 -0.222020 7 C s 163 -0.222020 10 C s
51 0.046562 3 C s 69 -0.046463 4 C s
Vector 9 Occ=2.000000D+00 E=-1.056165D+01 Symmetry=b1g
MO Center= 3.1D-12, 5.9D-10, 3.0D-19, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.474795 1 C s 19 -0.474795 2 C s
127 -0.474795 8 C s 145 0.474795 9 C s
37 0.137947 3 C s 91 -0.137947 6 C s
109 0.137947 7 C s 163 -0.137947 10 C s
53 0.084015 3 C py 107 -0.084015 6 C py
Vector 10 Occ=2.000000D+00 E=-1.056163D+01 Symmetry=b3u
MO Center= 7.4D-17, -5.9D-10, -5.9D-28, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.474835 1 C s 19 -0.474835 2 C s
127 0.474835 8 C s 145 -0.474835 9 C s
37 0.137701 3 C s 91 -0.137701 6 C s
109 -0.137701 7 C s 163 0.137701 10 C s
70 -0.090107 4 C px 88 -0.090107 5 C px
Vector 11 Occ=2.000000D+00 E=-9.791824D-01 Symmetry=ag
MO Center= -2.1D-16, 1.8D-16, 3.3D-32, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.256771 4 C s 74 0.256771 5 C s
69 0.184377 4 C s 87 0.184377 5 C s
38 0.161500 3 C s 92 0.161500 6 C s
110 0.161500 7 C s 164 0.161500 10 C s
55 -0.134590 4 C s 73 -0.134590 5 C s
Vector 12 Occ=2.000000D+00 E=-9.207379D-01 Symmetry=b2u
MO Center= 5.7D-15, 1.6D-14, 2.9D-16, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.224878 1 C s 20 0.224878 2 C s
128 -0.224878 8 C s 146 -0.224878 9 C s
38 0.158596 3 C s 92 0.158596 6 C s
110 -0.158596 7 C s 164 -0.158596 10 C s
1 -0.116716 1 C s 19 -0.116716 2 C s
Vector 13 Occ=2.000000D+00 E=-8.672879D-01 Symmetry=b3u
MO Center= -2.1D-17, 3.1D-16, 2.6D-32, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.228892 3 C s 92 -0.228892 6 C s
110 -0.228892 7 C s 164 0.228892 10 C s
56 0.200134 4 C s 74 -0.200134 5 C s
70 -0.144557 4 C px 88 -0.144557 5 C px
37 -0.116595 3 C s 91 0.116595 6 C s
Vector 14 Occ=2.000000D+00 E=-8.322843D-01 Symmetry=ag
MO Center= -8.2D-16, -1.4D-14, -4.9D-18, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -0.245185 4 C s 74 -0.245185 5 C s
2 0.230735 1 C s 20 0.230735 2 C s
128 0.230735 8 C s 146 0.230735 9 C s
55 0.120383 4 C s 73 0.120383 5 C s
1 -0.116486 1 C s 19 -0.116486 2 C s
Vector 15 Occ=2.000000D+00 E=-8.082214D-01 Symmetry=b1g
MO Center= -1.5D-14, 1.7D-14, 1.3D-16, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.284100 4 C py 89 -0.284100 5 C py
38 -0.234281 3 C s 92 0.234281 6 C s
110 -0.234281 7 C s 164 0.234281 10 C s
2 0.160746 1 C s 20 -0.160746 2 C s
128 -0.160746 8 C s 146 0.160746 9 C s
Vector 16 Occ=2.000000D+00 E=-7.069875D-01 Symmetry=b2u
MO Center= 1.4D-14, -8.9D-15, -1.4D-16, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -0.195639 3 C s 105 -0.195639 6 C s
123 0.195639 7 C s 177 0.195639 10 C s
38 0.184965 3 C s 92 0.184965 6 C s
110 -0.184965 7 C s 164 -0.184965 10 C s
59 -0.159813 4 C py 77 -0.159813 5 C py
Vector 17 Occ=2.000000D+00 E=-6.917687D-01 Symmetry=b3u
MO Center= 4.0D-15, -2.4D-14, 7.9D-17, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.199364 4 C s 74 -0.199364 5 C s
2 0.187785 1 C s 20 -0.187785 2 C s
128 0.187785 8 C s 146 -0.187785 9 C s
41 0.169036 3 C py 95 -0.169036 6 C py
113 0.169036 7 C py 167 -0.169036 10 C py
Vector 18 Occ=2.000000D+00 E=-6.793079D-01 Symmetry=ag
MO Center= 5.3D-16, 1.1D-14, -3.5D-30, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.202886 4 C px 76 -0.202886 5 C px
38 -0.170458 3 C s 92 -0.170458 6 C s
110 -0.170458 7 C s 164 -0.170458 10 C s
69 -0.158638 4 C s 87 -0.158638 5 C s
56 0.140525 4 C s 74 0.140525 5 C s
Vector 19 Occ=2.000000D+00 E=-5.927379D-01 Symmetry=b2u
MO Center= 1.5D-14, 1.9D-14, -1.9D-16, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.184491 3 C s 105 0.184491 6 C s
123 -0.184491 7 C s 177 -0.184491 10 C s
40 0.153575 3 C px 94 -0.153575 6 C px
112 0.153575 7 C px 166 -0.153575 10 C px
4 -0.146766 1 C px 22 0.146766 2 C px
Vector 20 Occ=2.000000D+00 E=-5.799018D-01 Symmetry=b1g
MO Center= -1.1D-14, 7.0D-15, 9.5D-30, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.344919 3 C s 93 -0.344919 6 C s
111 0.344919 7 C s 165 -0.344919 10 C s
3 0.284600 1 C s 21 -0.284600 2 C s
129 -0.284600 8 C s 147 0.284600 9 C s
71 0.182096 4 C py 89 -0.182096 5 C py
Vector 21 Occ=2.000000D+00 E=-5.704519D-01 Symmetry=ag
MO Center= -2.7D-15, -8.3D-15, -1.0D-16, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.213284 1 C py 23 0.213284 2 C py
131 -0.213284 8 C py 149 -0.213284 9 C py
41 -0.144997 3 C py 95 -0.144997 6 C py
113 0.144997 7 C py 167 0.144997 10 C py
57 -0.137955 4 C s 75 -0.137955 5 C s
Vector 22 Occ=2.000000D+00 E=-5.175426D-01 Symmetry=b3u
MO Center= 7.7D-16, -4.2D-17, -8.7D-32, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.398662 4 C s 75 -0.398662 5 C s
70 0.228641 4 C px 88 0.228641 5 C px
40 0.213783 3 C px 94 0.213783 6 C px
112 0.213783 7 C px 166 0.213783 10 C px
191 -0.205684 13 H s 196 0.205684 14 H s
Vector 23 Occ=2.000000D+00 E=-5.151132D-01 Symmetry=ag
MO Center= -3.3D-15, -1.1D-14, -1.6D-31, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.249949 4 C px 76 -0.249949 5 C px
4 0.221944 1 C px 22 -0.221944 2 C px
130 0.221944 8 C px 148 -0.221944 9 C px
57 0.154247 4 C s 75 0.154247 5 C s
181 0.117520 11 H s 186 0.117520 12 H s
Vector 24 Occ=2.000000D+00 E=-4.871899D-01 Symmetry=b1g
MO Center= -9.3D-15, -5.6D-16, -7.9D-33, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.238132 3 C px 94 0.238132 6 C px
112 -0.238132 7 C px 166 -0.238132 10 C px
71 0.225366 4 C py 89 -0.225366 5 C py
191 -0.193796 13 H s 196 0.193796 14 H s
201 -0.193796 15 H s 216 0.193796 18 H s
Vector 25 Occ=2.000000D+00 E=-4.863723D-01 Symmetry=b2u
MO Center= 2.2D-16, -1.1D-15, -7.0D-32, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 -0.224845 4 C py 77 -0.224845 5 C py
41 0.213276 3 C py 95 0.213276 6 C py
113 0.213276 7 C py 167 0.213276 10 C py
5 -0.190676 1 C py 23 -0.190676 2 C py
131 -0.190676 8 C py 149 -0.190676 9 C py
Vector 26 Occ=2.000000D+00 E=-4.711903D-01 Symmetry=b1u
MO Center= -3.9D-17, 7.8D-17, 8.5D-17, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.243905 4 C pz 78 0.243905 5 C pz
42 0.164740 3 C pz 96 0.164740 6 C pz
114 0.164740 7 C pz 168 0.164740 10 C pz
6 0.135147 1 C pz 24 0.135147 2 C pz
132 0.135147 8 C pz 150 0.135147 9 C pz
Vector 27 Occ=2.000000D+00 E=-4.666299D-01 Symmetry=b3u
MO Center= 1.7D-15, 1.2D-16, -1.4D-31, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.218351 1 C py 23 -0.218351 2 C py
131 -0.218351 8 C py 149 0.218351 9 C py
181 -0.205026 11 H s 186 0.205026 12 H s
206 -0.205026 16 H s 211 0.205026 17 H s
39 -0.203492 3 C s 93 0.203492 6 C s
Vector 28 Occ=2.000000D+00 E=-4.334210D-01 Symmetry=b2u
MO Center= -3.6D-15, 1.3D-14, -1.7D-16, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.242018 1 C px 22 -0.242018 2 C px
130 -0.242018 8 C px 148 0.242018 9 C px
191 -0.149156 13 H s 196 -0.149156 14 H s
201 0.149156 15 H s 216 0.149156 18 H s
40 0.146132 3 C px 94 -0.146132 6 C px
Vector 29 Occ=2.000000D+00 E=-3.997606D-01 Symmetry=b3g
MO Center= -2.6D-16, -3.5D-15, -1.0D-16, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.236365 1 C pz 24 0.236365 2 C pz
132 -0.236365 8 C pz 150 -0.236365 9 C pz
42 0.156213 3 C pz 96 0.156213 6 C pz
114 -0.156213 7 C pz 168 -0.156213 10 C pz
9 0.135678 1 C pz 27 0.135678 2 C pz
Vector 30 Occ=2.000000D+00 E=-3.991048D-01 Symmetry=b1g
MO Center= 1.9D-15, 8.3D-16, -8.3D-28, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.229092 3 C py 95 -0.229092 6 C py
113 -0.229092 7 C py 167 0.229092 10 C py
59 -0.225721 4 C py 77 0.225721 5 C py
5 0.185799 1 C py 23 -0.185799 2 C py
131 0.185799 8 C py 149 -0.185799 9 C py
Vector 31 Occ=2.000000D+00 E=-3.944922D-01 Symmetry=ag
MO Center= 1.3D-15, -1.3D-14, -3.1D-18, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.275648 4 C px 76 -0.275648 5 C px
191 0.170268 13 H s 196 0.170268 14 H s
201 0.170268 15 H s 216 0.170268 18 H s
4 -0.169033 1 C px 22 0.169033 2 C px
130 -0.169033 8 C px 148 0.169033 9 C px
Vector 32 Occ=2.000000D+00 E=-3.502227D-01 Symmetry=b2g
MO Center= 2.9D-17, -1.2D-16, -7.5D-18, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 0.233683 3 C pz 96 -0.233683 6 C pz
114 -0.233683 7 C pz 168 0.233683 10 C pz
60 0.193657 4 C pz 78 -0.193657 5 C pz
45 0.146711 3 C pz 99 -0.146711 6 C pz
117 -0.146711 7 C pz 171 0.146711 10 C pz
Vector 33 Occ=2.000000D+00 E=-3.020564D-01 Symmetry=b1u
MO Center= -4.5D-16, 3.4D-15, 1.1D-16, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.270590 4 C pz 78 0.270590 5 C pz
6 -0.234077 1 C pz 24 -0.234077 2 C pz
132 -0.234077 8 C pz 150 -0.234077 9 C pz
63 0.190419 4 C pz 81 0.190419 5 C pz
9 -0.160351 1 C pz 27 -0.160351 2 C pz
Vector 34 Occ=2.000000D+00 E=-2.724507D-01 Symmetry=au
MO Center= -3.2D-16, 3.8D-15, -1.8D-16, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 0.254915 3 C pz 96 -0.254915 6 C pz
114 0.254915 7 C pz 168 -0.254915 10 C pz
45 0.185663 3 C pz 99 -0.185663 6 C pz
117 0.185663 7 C pz 171 -0.185663 10 C pz
6 -0.168407 1 C pz 24 0.168407 2 C pz
Vector 35 Occ=0.000000D+00 E=-1.837746D-02 Symmetry=b3g
MO Center= 2.8D-16, 2.0D-14, -1.7D-15, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.285948 3 C pz 99 0.285948 6 C pz
117 -0.285948 7 C pz 171 -0.285948 10 C pz
42 0.257161 3 C pz 54 0.257890 3 C pz
96 0.257161 6 C pz 108 0.257890 6 C pz
114 -0.257161 7 C pz 126 -0.257890 7 C pz
Vector 36 Occ=0.000000D+00 E= 9.919305D-03 Symmetry=b2g
MO Center= 8.9D-16, 3.4D-15, -8.0D-16, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.415171 4 C pz 90 -0.415171 5 C pz
18 0.383985 1 C pz 36 -0.383985 2 C pz
144 0.383985 8 C pz 162 -0.383985 9 C pz
63 0.344325 4 C pz 81 -0.344325 5 C pz
9 0.283723 1 C pz 27 -0.283723 2 C pz
Vector 37 Occ=0.000000D+00 E= 1.919079D-02 Symmetry=ag
MO Center= -3.2D-15, 9.2D-15, -4.4D-17, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 8.434922 4 C s 87 8.434922 5 C s
51 -5.104025 3 C s 105 -5.104025 6 C s
123 -5.104025 7 C s 177 -5.104025 10 C s
70 -2.922948 4 C px 88 2.922948 5 C px
53 -1.294743 3 C py 107 -1.294743 6 C py
Vector 38 Occ=0.000000D+00 E= 2.521494D-02 Symmetry=b2u
MO Center= 8.4D-12, -3.6D-12, 2.6D-15, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.259428 1 C s 33 6.259428 2 C s
141 -6.259428 8 C s 159 -6.259428 9 C s
51 -4.606617 3 C s 105 -4.606617 6 C s
123 4.606617 7 C s 177 4.606617 10 C s
53 2.939774 3 C py 107 2.939774 6 C py
Vector 39 Occ=0.000000D+00 E= 2.621324D-02 Symmetry=b3u
MO Center= 2.3D-14, -1.1D-15, -5.8D-16, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.970655 4 C px 88 4.970655 5 C px
15 -3.819145 1 C s 33 3.819145 2 C s
141 -3.819145 8 C s 159 3.819145 9 C s
51 3.692304 3 C s 105 -3.692304 6 C s
123 -3.692304 7 C s 177 3.692304 10 C s
Vector 40 Occ=0.000000D+00 E= 3.693883D-02 Symmetry=b1u
MO Center= 1.2D-15, -1.6D-14, -9.3D-19, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.741018 3 C pz 108 0.741018 6 C pz
126 0.741018 7 C pz 180 0.741018 10 C pz
72 -0.654838 4 C pz 90 -0.654838 5 C pz
63 -0.251114 4 C pz 81 -0.251114 5 C pz
18 -0.243902 1 C pz 36 -0.243902 2 C pz
Vector 41 Occ=0.000000D+00 E= 4.684766D-02 Symmetry=b1g
MO Center= -8.2D-12, -4.8D-14, -2.1D-17, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 9.874555 4 C py 89 -9.874555 5 C py
15 -6.312688 1 C s 33 6.312688 2 C s
141 6.312688 8 C s 159 -6.312688 9 C s
53 4.830871 3 C py 107 -4.830871 6 C py
125 -4.830871 7 C py 179 4.830871 10 C py
Vector 42 Occ=0.000000D+00 E= 4.731146D-02 Symmetry=ag
MO Center= 8.0D-14, 3.7D-12, 3.9D-17, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.781747 3 C s 105 11.781747 6 C s
123 11.781747 7 C s 177 11.781747 10 C s
69 -9.840575 4 C s 87 -9.840575 5 C s
15 -6.885864 1 C s 33 -6.885864 2 C s
141 -6.885864 8 C s 159 -6.885864 9 C s
Vector 43 Occ=0.000000D+00 E= 6.632810D-02 Symmetry=ag
MO Center= -2.8D-14, 1.8D-13, 1.7D-18, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 14.253131 4 C s 87 14.253131 5 C s
51 -7.509590 3 C s 105 -7.509590 6 C s
123 -7.509590 7 C s 177 -7.509590 10 C s
70 -3.051817 4 C px 88 3.051817 5 C px
53 -1.883925 3 C py 107 -1.883925 6 C py
Vector 44 Occ=0.000000D+00 E= 7.776566D-02 Symmetry=b3u
MO Center= -2.6D-13, 3.7D-13, 1.4D-15, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 15.927718 1 C s 33 -15.927718 2 C s
141 15.927718 8 C s 159 -15.927718 9 C s
69 11.857195 4 C s 87 -11.857195 5 C s
70 11.039673 4 C px 88 11.039673 5 C px
51 5.627153 3 C s 105 -5.627153 6 C s
Vector 45 Occ=0.000000D+00 E= 7.836792D-02 Symmetry=b2u
MO Center= 2.3D-14, -5.4D-13, 1.0D-15, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.639482 3 C s 105 17.639482 6 C s
123 -17.639482 7 C s 177 -17.639482 10 C s
15 -7.980414 1 C s 33 -7.980414 2 C s
141 7.980414 8 C s 159 7.980414 9 C s
71 6.484898 4 C py 89 6.484898 5 C py
Vector 46 Occ=0.000000D+00 E= 8.220676D-02 Symmetry=b1u
MO Center= 7.6D-14, 3.3D-14, -6.1D-16, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.310059 1 C pz 36 0.310059 2 C pz
144 0.310059 8 C pz 162 0.310059 9 C pz
54 0.289294 3 C pz 108 0.289294 6 C pz
126 0.289294 7 C pz 180 0.289294 10 C pz
45 -0.251840 3 C pz 99 -0.251840 6 C pz
Vector 47 Occ=0.000000D+00 E= 9.084209D-02 Symmetry=b2g
MO Center= -1.3D-13, 1.0D-14, -3.9D-15, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.223618 4 C pz 90 -4.223618 5 C pz
54 -2.329541 3 C pz 108 2.329541 6 C pz
126 2.329541 7 C pz 180 -2.329541 10 C pz
18 -0.969139 1 C pz 36 0.969139 2 C pz
144 -0.969139 8 C pz 162 0.969139 9 C pz
Vector 48 Occ=0.000000D+00 E= 1.022245D-01 Symmetry=b2u
MO Center= 2.1D-14, -2.8D-14, -2.6D-16, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 7.275017 1 C s 33 7.275017 2 C s
141 -7.275017 8 C s 159 -7.275017 9 C s
71 4.373465 4 C py 89 4.373465 5 C py
17 2.627868 1 C py 35 2.627868 2 C py
143 2.627868 8 C py 161 2.627868 9 C py
Vector 49 Occ=0.000000D+00 E= 1.060800D-01 Symmetry=b3g
MO Center= -5.5D-15, -4.1D-14, -1.6D-15, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.624276 1 C pz 36 0.624276 2 C pz
144 -0.624276 8 C pz 162 -0.624276 9 C pz
9 -0.242463 1 C pz 27 -0.242463 2 C pz
135 0.242463 8 C pz 153 0.242463 9 C pz
54 -0.161260 3 C pz 108 -0.161260 6 C pz
Vector 50 Occ=0.000000D+00 E= 1.159027D-01 Symmetry=au
MO Center= 2.0D-15, -2.1D-14, -2.4D-17, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.781925 1 C pz 36 -1.781925 2 C pz
144 -1.781925 8 C pz 162 1.781925 9 C pz
54 0.709098 3 C pz 108 -0.709098 6 C pz
126 0.709098 7 C pz 180 -0.709098 10 C pz
45 0.256190 3 C pz 99 -0.256190 6 C pz
Vector 51 Occ=0.000000D+00 E= 1.200218D-01 Symmetry=b1g
MO Center= 5.3D-13, 6.5D-13, 1.8D-17, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 10.875446 3 C py 107 -10.875446 6 C py
125 -10.875446 7 C py 179 10.875446 10 C py
16 -9.876014 1 C px 34 -9.876014 2 C px
142 9.876014 8 C px 160 9.876014 9 C px
51 -5.750525 3 C s 105 5.750525 6 C s
Vector 52 Occ=0.000000D+00 E= 1.285804D-01 Symmetry=b3u
MO Center= -2.0D-11, -3.8D-12, 2.6D-15, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.263516 3 C s 105 -7.263516 6 C s
123 -7.263516 7 C s 177 7.263516 10 C s
70 3.940812 4 C px 88 3.940812 5 C px
69 3.729012 4 C s 87 -3.729012 5 C s
15 -3.507458 1 C s 33 3.507458 2 C s
Vector 53 Occ=0.000000D+00 E= 1.338598D-01 Symmetry=ag
MO Center= 4.4D-12, 1.6D-12, -1.0D-15, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 9.530974 4 C s 87 9.530974 5 C s
51 -7.013698 3 C s 105 -7.013698 6 C s
123 -7.013698 7 C s 177 -7.013698 10 C s
52 -2.515572 3 C px 106 2.515572 6 C px
124 2.515572 7 C px 178 -2.515572 10 C px
Vector 54 Occ=0.000000D+00 E= 1.517587D-01 Symmetry=b1u
MO Center= -5.7D-14, 1.6D-15, 2.6D-14, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.772395 1 C pz 36 0.772395 2 C pz
144 0.772395 8 C pz 162 0.772395 9 C pz
54 -0.576681 3 C pz 108 -0.576681 6 C pz
126 -0.576681 7 C pz 180 -0.576681 10 C pz
72 -0.336494 4 C pz 90 -0.336494 5 C pz
Vector 55 Occ=0.000000D+00 E= 1.549786D-01 Symmetry=au
MO Center= 4.7D-15, 1.7D-14, 4.8D-18, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.831130 3 C pz 108 -0.831130 6 C pz
126 0.831130 7 C pz 180 -0.831130 10 C pz
9 0.445871 1 C pz 27 -0.445871 2 C pz
135 -0.445871 8 C pz 153 0.445871 9 C pz
18 -0.334589 1 C pz 36 0.334589 2 C pz
Vector 56 Occ=0.000000D+00 E= 1.605997D-01 Symmetry=ag
MO Center= -1.2D-11, 1.1D-10, -2.5D-14, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.053819 3 C s 105 21.053819 6 C s
123 21.053819 7 C s 177 21.053819 10 C s
15 -16.113148 1 C s 33 -16.113147 2 C s
141 -16.113147 8 C s 159 -16.113148 9 C s
69 -10.268102 4 C s 87 -10.268102 5 C s
Vector 57 Occ=0.000000D+00 E= 1.609671D-01 Symmetry=b1g
MO Center= -3.6D-13, 5.4D-12, -3.2D-17, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 20.145100 4 C py 89 -20.145100 5 C py
15 -15.486120 1 C s 33 15.486120 2 C s
141 15.486120 8 C s 159 -15.486120 9 C s
51 13.177410 3 C s 105 -13.177410 6 C s
123 13.177410 7 C s 177 -13.177410 10 C s
Vector 58 Occ=0.000000D+00 E= 1.696240D-01 Symmetry=b2g
MO Center= -1.0D-13, -2.6D-14, 2.7D-15, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 3.112005 1 C pz 36 -3.112005 2 C pz
144 3.112005 8 C pz 162 -3.112005 9 C pz
72 -2.624316 4 C pz 90 2.624316 5 C pz
54 1.985308 3 C pz 108 -1.985308 6 C pz
126 -1.985308 7 C pz 180 1.985308 10 C pz
Vector 59 Occ=0.000000D+00 E= 1.730492D-01 Symmetry=b1u
MO Center= 1.9D-13, -6.0D-15, -5.2D-14, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.509212 4 C pz 90 2.509212 5 C pz
54 -1.727105 3 C pz 108 -1.727105 6 C pz
126 -1.727105 7 C pz 180 -1.727105 10 C pz
63 -0.472573 4 C pz 81 -0.472573 5 C pz
18 0.443557 1 C pz 36 0.443557 2 C pz
Vector 60 Occ=0.000000D+00 E= 1.748733D-01 Symmetry=b3u
MO Center= 8.0D-12, -1.2D-11, 6.1D-16, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 8.775203 4 C px 88 8.775203 5 C px
15 -7.372218 1 C s 33 7.372218 2 C s
141 -7.372218 8 C s 159 7.372218 9 C s
53 7.174555 3 C py 107 -7.174555 6 C py
125 7.174555 7 C py 179 -7.174555 10 C py
Vector 61 Occ=0.000000D+00 E= 1.795616D-01 Symmetry=ag
MO Center= 1.4D-11, 1.6D-10, 5.1D-14, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 36.927513 4 C s 87 36.927513 5 C s
51 -29.201825 3 C s 105 -29.201825 6 C s
123 -29.201825 7 C s 177 -29.201825 10 C s
15 10.239801 1 C s 33 10.239801 2 C s
141 10.239801 8 C s 159 10.239801 9 C s
Vector 62 Occ=0.000000D+00 E= 1.812613D-01 Symmetry=b2u
MO Center= 6.2D-14, -2.5D-11, -8.9D-17, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 3.325120 3 C px 106 -3.325120 6 C px
124 3.325120 7 C px 178 -3.325120 10 C px
16 3.171172 1 C px 34 -3.171172 2 C px
142 -3.171172 8 C px 160 3.171172 9 C px
71 2.814111 4 C py 89 2.814111 5 C py
Vector 63 Occ=0.000000D+00 E= 1.922665D-01 Symmetry=b3g
MO Center= 2.7D-15, 9.7D-15, 5.8D-17, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.146949 3 C pz 108 2.146949 6 C pz
126 -2.146949 7 C pz 180 -2.146949 10 C pz
18 -1.161181 1 C pz 36 -1.161181 2 C pz
144 1.161181 8 C pz 162 1.161181 9 C pz
45 -0.367666 3 C pz 99 -0.367666 6 C pz
Vector 64 Occ=0.000000D+00 E= 1.958436D-01 Symmetry=b2u
MO Center= 9.6D-12, -2.2D-10, 4.1D-16, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 41.309999 3 C s 105 41.309999 6 C s
123 -41.309999 7 C s 177 -41.309999 10 C s
15 -27.156379 1 C s 33 -27.156379 2 C s
141 27.156379 8 C s 159 27.156379 9 C s
52 10.783710 3 C px 106 -10.783710 6 C px
Vector 65 Occ=0.000000D+00 E= 1.965475D-01 Symmetry=b3u
MO Center= -1.9D-11, 4.2D-12, -3.8D-16, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 46.613532 1 C s 33 -46.613532 2 C s
141 46.613532 8 C s 159 -46.613532 9 C s
69 35.559527 4 C s 87 -35.559527 5 C s
17 10.125387 1 C py 35 -10.125387 2 C py
143 -10.125387 8 C py 161 10.125387 9 C py
Vector 66 Occ=0.000000D+00 E= 2.185585D-01 Symmetry=b2u
MO Center= 6.9D-13, -2.6D-11, 3.5D-17, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.382992 3 C s 105 17.382992 6 C s
123 -17.382992 7 C s 177 -17.382992 10 C s
71 5.457275 4 C py 89 5.457275 5 C py
15 -4.523110 1 C s 33 -4.523110 2 C s
141 4.523110 8 C s 159 4.523110 9 C s
Vector 67 Occ=0.000000D+00 E= 2.233700D-01 Symmetry=b3u
MO Center= 3.6D-11, 1.3D-13, -6.5D-16, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 23.178820 1 C s 33 -23.178820 2 C s
141 23.178820 8 C s 159 -23.178820 9 C s
69 22.253147 4 C s 87 -22.253147 5 C s
70 13.278404 4 C px 88 13.278404 5 C px
51 12.355549 3 C s 105 -12.355549 6 C s
Vector 68 Occ=0.000000D+00 E= 2.259075D-01 Symmetry=b1g
MO Center= -7.4D-12, 1.3D-11, 5.1D-17, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 30.678791 4 C py 89 -30.678791 5 C py
16 -25.265775 1 C px 34 -25.265775 2 C px
142 25.265775 8 C px 160 25.265775 9 C px
53 22.825881 3 C py 107 -22.825881 6 C py
125 -22.825881 7 C py 179 22.825881 10 C py
Vector 69 Occ=0.000000D+00 E= 2.271482D-01 Symmetry=ag
MO Center= 2.7D-12, -2.6D-12, 2.1D-15, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 20.732242 4 C s 87 20.732242 5 C s
51 -7.481676 3 C s 105 -7.481676 6 C s
123 -7.481676 7 C s 177 -7.481676 10 C s
53 -4.403074 3 C py 107 -4.403074 6 C py
125 4.403074 7 C py 179 4.403074 10 C py
Vector 70 Occ=0.000000D+00 E= 2.322671D-01 Symmetry=ag
MO Center= -1.1D-11, 3.8D-11, -8.9D-16, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 18.900229 4 C s 87 18.900229 5 C s
51 -16.127391 3 C s 105 -16.127391 6 C s
123 -16.127391 7 C s 177 -16.127391 10 C s
15 6.719581 1 C s 33 6.719581 2 C s
141 6.719581 8 C s 159 6.719581 9 C s
Vector 71 Occ=0.000000D+00 E= 2.380003D-01 Symmetry=au
MO Center= -1.8D-15, 2.8D-14, 8.1D-22, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 4.253690 1 C pz 36 -4.253690 2 C pz
144 -4.253690 8 C pz 162 4.253690 9 C pz
54 3.728773 3 C pz 108 -3.728773 6 C pz
126 3.728773 7 C pz 180 -3.728773 10 C pz
9 -0.406678 1 C pz 27 0.406678 2 C pz
Vector 72 Occ=0.000000D+00 E= 2.500320D-01 Symmetry=b2g
MO Center= -2.7D-14, 1.2D-14, -2.0D-15, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.221218 4 C pz 90 -12.221218 5 C pz
54 -4.214099 3 C pz 108 4.214099 6 C pz
126 4.214099 7 C pz 180 -4.214099 10 C pz
18 -1.850280 1 C pz 36 1.850280 2 C pz
144 -1.850280 8 C pz 162 1.850280 9 C pz
Vector 73 Occ=0.000000D+00 E= 2.580693D-01 Symmetry=b2u
MO Center= -1.9D-12, 3.5D-11, -2.3D-16, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.201423 3 C s 105 14.201423 6 C s
123 -14.201423 7 C s 177 -14.201423 10 C s
71 11.049287 4 C py 89 11.049286 5 C py
53 5.002926 3 C py 107 5.002926 6 C py
125 5.002926 7 C py 179 5.002926 10 C py
Vector 74 Occ=0.000000D+00 E= 2.616757D-01 Symmetry=b1g
MO Center= -1.6D-11, 1.7D-11, -1.7D-17, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 37.370476 4 C py 89 -37.370476 5 C py
53 22.016856 3 C py 107 -22.016856 6 C py
125 -22.016856 7 C py 179 22.016856 10 C py
16 -17.483280 1 C px 34 -17.483280 2 C px
142 17.483280 8 C px 160 17.483280 9 C px
Vector 75 Occ=0.000000D+00 E= 2.660601D-01 Symmetry=b2g
MO Center= -6.3D-16, -2.8D-15, -2.2D-17, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.030010 4 C pz 90 -2.030010 5 C pz
18 -1.435849 1 C pz 36 1.435849 2 C pz
144 -1.435849 8 C pz 162 1.435849 9 C pz
54 -1.365398 3 C pz 108 1.365398 6 C pz
126 1.365398 7 C pz 180 -1.365398 10 C pz
Vector 76 Occ=0.000000D+00 E= 2.773494D-01 Symmetry=b3u
MO Center= -1.4D-11, -8.5D-12, -3.8D-16, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 32.965399 4 C px 88 32.965399 5 C px
16 -22.892140 1 C px 34 -22.892140 2 C px
142 -22.892140 8 C px 160 -22.892140 9 C px
53 22.059978 3 C py 107 -22.059978 6 C py
125 22.059978 7 C py 179 -22.059978 10 C py
Vector 77 Occ=0.000000D+00 E= 2.778245D-01 Symmetry=ag
MO Center= -4.0D-11, -5.8D-11, 4.1D-16, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 37.316812 4 C s 87 37.316812 5 C s
51 -17.073623 3 C s 105 -17.073623 6 C s
123 -17.073623 7 C s 177 -17.073623 10 C s
70 -8.537580 4 C px 88 8.537580 5 C px
53 -5.751001 3 C py 107 -5.751001 6 C py
Vector 78 Occ=0.000000D+00 E= 2.905913D-01 Symmetry=b2u
MO Center= 3.7D-13, 2.0D-12, -1.2D-16, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 5.674222 4 C py 89 5.674222 5 C py
53 -4.743013 3 C py 107 -4.743013 6 C py
125 -4.743013 7 C py 179 -4.743013 10 C py
16 -2.651847 1 C px 34 2.651847 2 C px
142 2.651847 8 C px 160 -2.651847 9 C px
Vector 79 Occ=0.000000D+00 E= 3.009314D-01 Symmetry=b3u
MO Center= 6.2D-11, -1.0D-11, 1.9D-16, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 86.507450 4 C px 88 86.507450 5 C px
53 47.387840 3 C py 107 -47.387840 6 C py
125 47.387840 7 C py 179 -47.387840 10 C py
16 -39.846417 1 C px 34 -39.846417 2 C px
142 -39.846417 8 C px 160 -39.846417 9 C px
Vector 80 Occ=0.000000D+00 E= 3.078853D-01 Symmetry=b1g
MO Center= 5.7D-12, 7.6D-13, 7.5D-18, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 35.261502 4 C py 89 -35.261502 5 C py
53 34.572485 3 C py 107 -34.572485 6 C py
125 -34.572485 7 C py 179 34.572485 10 C py
16 -29.087699 1 C px 34 -29.087699 2 C px
142 29.087699 8 C px 160 29.087699 9 C px
Vector 81 Occ=0.000000D+00 E= 3.247646D-01 Symmetry=b2u
MO Center= 1.4D-11, 2.1D-11, -1.0D-16, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 30.134748 3 C s 105 30.134748 6 C s
123 -30.134748 7 C s 177 -30.134748 10 C s
15 -18.152073 1 C s 33 -18.152073 2 C s
141 18.152073 8 C s 159 18.152073 9 C s
52 9.299764 3 C px 106 -9.299764 6 C px
Vector 82 Occ=0.000000D+00 E= 3.322156D-01 Symmetry=b1g
MO Center= -1.0D-11, -8.7D-11, 1.3D-16, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 17.895862 4 C py 89 -17.895862 5 C py
51 13.892581 3 C s 105 -13.892581 6 C s
123 13.892581 7 C s 177 -13.892581 10 C s
15 -12.995354 1 C s 33 12.995354 2 C s
141 12.995354 8 C s 159 -12.995354 9 C s
Vector 83 Occ=0.000000D+00 E= 3.399590D-01 Symmetry=b3u
MO Center= -5.1D-12, 5.9D-11, 3.9D-16, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 8.732603 4 C s 87 -8.732603 5 C s
15 7.361302 1 C s 33 -7.361302 2 C s
141 7.361302 8 C s 159 -7.361302 9 C s
17 4.439647 1 C py 35 -4.439647 2 C py
143 -4.439647 8 C py 161 4.439647 9 C py
Vector 84 Occ=0.000000D+00 E= 3.491584D-01 Symmetry=ag
MO Center= 3.7D-13, 7.6D-13, -3.8D-17, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 7.284894 4 C s 87 7.284894 5 C s
51 -2.900173 3 C s 105 -2.900173 6 C s
123 -2.900173 7 C s 177 -2.900173 10 C s
52 -1.956544 3 C px 106 1.956544 6 C px
124 1.956544 7 C px 178 -1.956544 10 C px
Vector 85 Occ=0.000000D+00 E= 3.549234D-01 Symmetry=b1g
MO Center= 1.2D-11, -1.6D-10, 8.2D-17, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 55.853828 3 C py 107 -55.853828 6 C py
125 -55.853828 7 C py 179 55.853828 10 C py
16 -44.075390 1 C px 34 -44.075390 2 C px
71 44.022364 4 C py 89 -44.022364 5 C py
142 44.075390 8 C px 160 44.075390 9 C px
Vector 86 Occ=0.000000D+00 E= 3.642506D-01 Symmetry=b3u
MO Center= -8.9D-12, 1.6D-10, 8.7D-16, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 28.275397 1 C s 33 -28.275397 2 C s
141 28.275397 8 C s 159 -28.275397 9 C s
69 27.956452 4 C s 87 -27.956452 5 C s
51 11.228001 3 C s 105 -11.228001 6 C s
123 -11.228001 7 C s 177 11.228001 10 C s
Vector 87 Occ=0.000000D+00 E= 3.657926D-01 Symmetry=ag
MO Center= 2.7D-12, -2.0D-11, 8.8D-17, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 34.315585 3 C s 105 34.315585 6 C s
123 34.315585 7 C s 177 34.315585 10 C s
69 -32.960946 4 C s 87 -32.960946 5 C s
15 -17.907954 1 C s 33 -17.907954 2 C s
141 -17.907954 8 C s 159 -17.907954 9 C s
Vector 88 Occ=0.000000D+00 E= 3.926410D-01 Symmetry=b1g
MO Center= 7.1D-13, 2.0D-14, 2.7D-17, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 15.983137 3 C py 107 -15.983137 6 C py
125 -15.983137 7 C py 179 15.983137 10 C py
16 -8.808300 1 C px 34 -8.808300 2 C px
142 8.808300 8 C px 160 8.808300 9 C px
71 5.177515 4 C py 89 -5.177515 5 C py
Vector 89 Occ=0.000000D+00 E= 3.935949D-01 Symmetry=b3u
MO Center= 1.6D-12, 3.6D-11, 6.9D-17, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 38.757337 1 C s 33 -38.757337 2 C s
141 38.757337 8 C s 159 -38.757337 9 C s
69 26.008004 4 C s 87 -26.008004 5 C s
70 19.689547 4 C px 88 19.689547 5 C px
16 -15.671944 1 C px 34 -15.671944 2 C px
Vector 90 Occ=0.000000D+00 E= 4.047152D-01 Symmetry=ag
MO Center= 1.5D-12, -3.0D-11, -2.6D-17, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 14.651284 4 C s 87 14.651284 5 C s
51 -5.843371 3 C s 105 -5.843371 6 C s
123 -5.843371 7 C s 177 -5.843371 10 C s
57 -5.430733 4 C s 75 -5.430733 5 C s
44 2.401789 3 C py 98 2.401789 6 C py
Vector 91 Occ=0.000000D+00 E= 4.170728D-01 Symmetry=b2u
MO Center= -6.8D-12, 1.9D-11, 1.9D-16, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 28.005672 3 C s 105 28.005672 6 C s
123 -28.005672 7 C s 177 -28.005672 10 C s
15 -17.944902 1 C s 33 -17.944902 2 C s
141 17.944902 8 C s 159 17.944902 9 C s
52 8.178872 3 C px 106 -8.178872 6 C px
Vector 92 Occ=0.000000D+00 E= 4.430949D-01 Symmetry=b2u
MO Center= -2.7D-13, -2.0D-13, -2.3D-17, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.976797 3 C s 105 3.976797 6 C s
123 -3.976797 7 C s 177 -3.976797 10 C s
52 3.649802 3 C px 106 -3.649802 6 C px
124 3.649802 7 C px 178 -3.649802 10 C px
71 3.219909 4 C py 89 3.219909 5 C py
Vector 93 Occ=0.000000D+00 E= 5.547536D-01 Symmetry=b3u
MO Center= -1.8D-12, 2.0D-12, -1.2D-18, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.250673 1 C s 33 -10.250673 2 C s
141 10.250673 8 C s 159 -10.250673 9 C s
69 9.497846 4 C s 87 -9.497846 5 C s
57 -7.470343 4 C s 75 7.470343 5 C s
3 4.731696 1 C s 21 -4.731696 2 C s
Vector 94 Occ=0.000000D+00 E= 5.691591D-01 Symmetry=ag
MO Center= -3.3D-13, -4.1D-13, -1.6D-17, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.992198 4 C px 88 -1.992198 5 C px
57 -1.453949 4 C s 75 -1.453949 5 C s
69 -0.853752 4 C s 87 -0.853752 5 C s
39 0.749254 3 C s 93 0.749254 6 C s
111 0.749254 7 C s 165 0.749254 10 C s
Vector 95 Occ=0.000000D+00 E= 5.704035D-01 Symmetry=b1g
MO Center= 4.9D-13, -1.2D-13, -3.2D-17, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.090940 3 C s 93 -6.090940 6 C s
111 6.090940 7 C s 165 -6.090940 10 C s
3 4.092267 1 C s 21 -4.092267 2 C s
129 -4.092267 8 C s 147 4.092267 9 C s
8 3.078795 1 C py 26 -3.078795 2 C py
Vector 96 Occ=0.000000D+00 E= 5.976352D-01 Symmetry=b2u
MO Center= 1.8D-13, 3.7D-12, -4.7D-16, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.604095 3 C s 105 7.604095 6 C s
123 -7.604095 7 C s 177 -7.604095 10 C s
15 -3.475005 1 C s 33 -3.475005 2 C s
141 3.475005 8 C s 159 3.475005 9 C s
52 2.279850 3 C px 106 -2.279850 6 C px
Vector 97 Occ=0.000000D+00 E= 6.074310D-01 Symmetry=b3u
MO Center= 6.1D-13, 1.6D-11, -3.6D-16, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 15.381065 4 C px 88 15.381065 5 C px
53 10.960925 3 C py 107 -10.960925 6 C py
125 10.960925 7 C py 179 -10.960925 10 C py
69 -9.294554 4 C s 87 9.294554 5 C s
15 -8.190204 1 C s 33 8.190204 2 C s
Vector 98 Occ=0.000000D+00 E= 6.236103D-01 Symmetry=b1g
MO Center= -2.4D-12, -1.2D-11, 4.5D-16, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 18.677717 3 C py 107 -18.677717 6 C py
125 -18.677717 7 C py 179 18.677717 10 C py
16 -14.348100 1 C px 34 -14.348100 2 C px
142 14.348100 8 C px 160 14.348100 9 C px
39 -8.577590 3 C s 93 8.577590 6 C s
Vector 99 Occ=0.000000D+00 E= 6.323612D-01 Symmetry=ag
MO Center= 6.2D-13, -1.3D-12, -4.7D-18, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 9.530227 4 C s 87 9.530227 5 C s
51 -5.484199 3 C s 105 -5.484199 6 C s
123 -5.484199 7 C s 177 -5.484199 10 C s
52 -1.855149 3 C px 106 1.855149 6 C px
124 1.855149 7 C px 178 -1.855149 10 C px
Vector 100 Occ=0.000000D+00 E= 6.809575D-01 Symmetry=b1u
MO Center= 3.1D-16, 2.0D-17, -4.0D-17, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.418359 3 C pz 99 0.418359 6 C pz
117 0.418359 7 C pz 171 0.418359 10 C pz
42 -0.359526 3 C pz 96 -0.359526 6 C pz
114 -0.359526 7 C pz 168 -0.359526 10 C pz
60 -0.330271 4 C pz 78 -0.330271 5 C pz
Vector 101 Occ=0.000000D+00 E= 6.990995D-01 Symmetry=b3g
MO Center= -8.0D-15, 1.8D-14, 1.4D-15, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.504354 1 C pz 27 0.504354 2 C pz
135 -0.504354 8 C pz 153 -0.504354 9 C pz
6 -0.443482 1 C pz 24 -0.443482 2 C pz
132 0.443482 8 C pz 150 0.443482 9 C pz
45 0.348545 3 C pz 99 0.348545 6 C pz
Vector 102 Occ=0.000000D+00 E= 7.049002D-01 Symmetry=b3u
MO Center= -5.2D-12, 3.2D-12, -1.0D-14, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 21.541245 4 C px 88 21.541245 5 C px
16 -13.473555 1 C px 34 -13.473555 2 C px
142 -13.473555 8 C px 160 -13.473555 9 C px
15 11.677308 1 C s 33 -11.677308 2 C s
141 11.677308 8 C s 159 -11.677308 9 C s
Vector 103 Occ=0.000000D+00 E= 7.300362D-01 Symmetry=ag
MO Center= 2.8D-12, -2.5D-12, -1.7D-16, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 17.234930 4 C s 87 17.234930 5 C s
51 -7.149596 3 C s 105 -7.149596 6 C s
123 -7.149596 7 C s 177 -7.149596 10 C s
53 -3.676915 3 C py 107 -3.676915 6 C py
125 3.676915 7 C py 179 3.676915 10 C py
Vector 104 Occ=0.000000D+00 E= 7.307794D-01 Symmetry=b2g
MO Center= -8.6D-14, 7.8D-15, 1.5D-14, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.621185 4 C pz 90 -1.621185 5 C pz
45 -0.979441 3 C pz 99 0.979441 6 C pz
117 0.979441 7 C pz 171 -0.979441 10 C pz
63 0.524200 4 C pz 81 -0.524200 5 C pz
42 0.505731 3 C pz 96 -0.505731 6 C pz
Vector 105 Occ=0.000000D+00 E= 7.337095D-01 Symmetry=b1u
MO Center= 6.8D-14, -1.3D-14, 2.0D-18, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.812634 3 C pz 99 0.812634 6 C pz
117 0.812634 7 C pz 171 0.812634 10 C pz
9 -0.689963 1 C pz 27 -0.689963 2 C pz
135 -0.689963 8 C pz 153 -0.689963 9 C pz
54 -0.671025 3 C pz 108 -0.671025 6 C pz
Vector 106 Occ=0.000000D+00 E= 7.550480D-01 Symmetry=au
MO Center= 1.1D-14, -7.4D-15, -2.0D-16, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.900411 1 C pz 27 -0.900411 2 C pz
135 -0.900411 8 C pz 153 0.900411 9 C pz
18 -0.650383 1 C pz 36 0.650383 2 C pz
144 0.650383 8 C pz 162 -0.650383 9 C pz
6 -0.452349 1 C pz 24 0.452349 2 C pz
Vector 107 Occ=0.000000D+00 E= 7.633821D-01 Symmetry=b2u
MO Center= -1.8D-12, 5.2D-13, 2.0D-16, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 22.965108 3 C s 105 22.965108 6 C s
123 -22.965108 7 C s 177 -22.965108 10 C s
15 -12.616296 1 C s 33 -12.616296 2 C s
141 12.616296 8 C s 159 12.616296 9 C s
71 7.961595 4 C py 89 7.961595 5 C py
Vector 108 Occ=0.000000D+00 E= 7.721827D-01 Symmetry=ag
MO Center= 2.4D-12, -1.8D-12, 1.0D-16, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 24.821540 4 C s 87 24.821540 5 C s
51 -21.100581 3 C s 105 -21.100581 6 C s
123 -21.100581 7 C s 177 -21.100581 10 C s
15 8.578323 1 C s 33 8.578323 2 C s
141 8.578323 8 C s 159 8.578323 9 C s
Vector 109 Occ=0.000000D+00 E= 7.752768D-01 Symmetry=b2g
MO Center= -1.3D-14, -1.6D-14, -5.7D-15, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.277103 1 C pz 27 -1.277103 2 C pz
135 1.277103 8 C pz 153 -1.277103 9 C pz
18 -1.237246 1 C pz 36 1.237246 2 C pz
144 -1.237246 8 C pz 162 1.237246 9 C pz
72 -0.805304 4 C pz 90 0.805304 5 C pz
Vector 110 Occ=0.000000D+00 E= 7.921487D-01 Symmetry=b1u
MO Center= 5.4D-14, 1.2D-13, 2.6D-17, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.222611 4 C pz 81 1.222611 5 C pz
72 -1.211071 4 C pz 90 -1.211071 5 C pz
60 -0.692216 4 C pz 78 -0.692216 5 C pz
54 0.651368 3 C pz 108 0.651368 6 C pz
126 0.651368 7 C pz 180 0.651368 10 C pz
Vector 111 Occ=0.000000D+00 E= 7.929839D-01 Symmetry=b3g
MO Center= -2.2D-16, -1.2D-13, -1.1D-16, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 -1.023658 3 C pz 108 -1.023658 6 C pz
126 1.023658 7 C pz 180 1.023658 10 C pz
45 0.937204 3 C pz 99 0.937204 6 C pz
117 -0.937204 7 C pz 171 -0.937204 10 C pz
18 0.621374 1 C pz 36 0.621374 2 C pz
Vector 112 Occ=0.000000D+00 E= 8.003341D-01 Symmetry=b3u
MO Center= 1.7D-12, -1.9D-12, 4.6D-16, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 16.674125 4 C px 88 16.674125 5 C px
51 8.564463 3 C s 105 -8.564463 6 C s
123 -8.564463 7 C s 177 8.564463 10 C s
69 5.678904 4 C s 87 -5.678904 5 C s
57 5.596149 4 C s 75 -5.596149 5 C s
Vector 113 Occ=0.000000D+00 E= 8.135302D-01 Symmetry=b2u
MO Center= -1.9D-12, 6.4D-12, -1.2D-15, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 7.144650 1 C s 33 7.144650 2 C s
141 -7.144650 8 C s 159 -7.144650 9 C s
53 5.698073 3 C py 107 5.698073 6 C py
125 5.698073 7 C py 179 5.698073 10 C py
71 4.020587 4 C py 89 4.020587 5 C py
Vector 114 Occ=0.000000D+00 E= 8.166087D-01 Symmetry=b3u
MO Center= 4.9D-12, -3.4D-11, -7.5D-16, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 19.499614 1 C s 33 -19.499614 2 C s
141 19.499614 8 C s 159 -19.499614 9 C s
69 17.797061 4 C s 87 -17.797061 5 C s
70 12.663157 4 C px 88 12.663157 5 C px
51 9.647498 3 C s 105 -9.647498 6 C s
Vector 115 Occ=0.000000D+00 E= 8.240228D-01 Symmetry=b1g
MO Center= 5.7D-12, 2.8D-11, 9.9D-20, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 16.944345 4 C py 89 -16.944345 5 C py
15 -10.638686 1 C s 33 10.638686 2 C s
141 10.638686 8 C s 159 -10.638686 9 C s
53 9.930754 3 C py 107 -9.930754 6 C py
125 -9.930754 7 C py 179 9.930754 10 C py
Vector 116 Occ=0.000000D+00 E= 8.393654D-01 Symmetry=b1g
MO Center= -3.6D-12, 3.4D-14, -3.5D-19, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 17.852435 4 C py 89 -17.852435 5 C py
53 9.682569 3 C py 107 -9.682569 6 C py
125 -9.682569 7 C py 179 9.682569 10 C py
16 -6.988265 1 C px 34 -6.988265 2 C px
142 6.988265 8 C px 160 6.988265 9 C px
Vector 117 Occ=0.000000D+00 E= 8.407498D-01 Symmetry=b3u
MO Center= 2.6D-14, 4.1D-14, 1.4D-15, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 9.943763 1 C s 33 -9.943763 2 C s
141 9.943763 8 C s 159 -9.943763 9 C s
69 5.468278 4 C s 87 -5.468278 5 C s
3 -3.097465 1 C s 21 3.097465 2 C s
129 -3.097465 8 C s 147 3.097465 9 C s
Vector 118 Occ=0.000000D+00 E= 8.427784D-01 Symmetry=au
MO Center= -1.4D-15, -2.5D-14, -1.2D-14, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.848192 1 C pz 36 -1.848192 2 C pz
144 -1.848192 8 C pz 162 1.848192 9 C pz
54 1.736826 3 C pz 108 -1.736826 6 C pz
126 1.736826 7 C pz 180 -1.736826 10 C pz
45 -1.106020 3 C pz 99 1.106020 6 C pz
Vector 119 Occ=0.000000D+00 E= 8.436043D-01 Symmetry=ag
MO Center= 2.4D-12, -7.5D-12, -7.9D-17, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 6.604190 4 C s 75 6.604190 5 C s
69 6.560852 4 C s 87 6.560852 5 C s
70 -5.403322 4 C px 88 5.403322 5 C px
39 -3.677124 3 C s 93 -3.677124 6 C s
111 -3.677124 7 C s 165 -3.677124 10 C s
Vector 120 Occ=0.000000D+00 E= 8.480498D-01 Symmetry=b2u
MO Center= -2.3D-13, -2.6D-13, 8.1D-17, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.894262 3 C s 93 5.894262 6 C s
111 -5.894262 7 C s 165 -5.894262 10 C s
71 4.499204 4 C py 89 4.499204 5 C py
3 -4.050100 1 C s 21 -4.050100 2 C s
129 4.050100 8 C s 147 4.050100 9 C s
Vector 121 Occ=0.000000D+00 E= 8.606081D-01 Symmetry=b1g
MO Center= -1.6D-13, -9.6D-14, 9.4D-15, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 17.898434 4 C py 89 -17.898434 5 C py
53 14.424233 3 C py 107 -14.424233 6 C py
125 -14.424233 7 C py 179 14.424233 10 C py
16 -11.979914 1 C px 34 -11.979914 2 C px
142 11.979914 8 C px 160 11.979914 9 C px
Vector 122 Occ=0.000000D+00 E= 8.624075D-01 Symmetry=ag
MO Center= 7.8D-13, -7.9D-12, -6.0D-17, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 10.594992 4 C s 87 10.594992 5 C s
15 -4.093796 1 C s 33 -4.093796 2 C s
141 -4.093796 8 C s 159 -4.093796 9 C s
3 3.336021 1 C s 21 3.336021 2 C s
129 3.336021 8 C s 147 3.336021 9 C s
Vector 123 Occ=0.000000D+00 E= 8.769395D-01 Symmetry=ag
MO Center= -2.3D-11, 5.1D-11, -1.4D-19, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -22.235895 4 C s 87 -22.235895 5 C s
51 21.121840 3 C s 105 21.121840 6 C s
123 21.121840 7 C s 177 21.121840 10 C s
15 -9.951135 1 C s 33 -9.951135 2 C s
141 -9.951135 8 C s 159 -9.951135 9 C s
Vector 124 Occ=0.000000D+00 E= 8.815965D-01 Symmetry=b2g
MO Center= -2.3D-14, 3.7D-14, -2.4D-16, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.078387 4 C pz 90 -5.078387 5 C pz
63 -2.461676 4 C pz 81 2.461676 5 C pz
54 -1.886860 3 C pz 108 1.886860 6 C pz
126 1.886860 7 C pz 180 -1.886860 10 C pz
18 -1.076731 1 C pz 36 1.076731 2 C pz
Vector 125 Occ=0.000000D+00 E= 8.836206D-01 Symmetry=b3u
MO Center= -3.5D-12, -1.4D-13, -1.8D-16, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.685369 1 C s 33 -6.685369 2 C s
141 6.685369 8 C s 159 -6.685369 9 C s
57 5.457891 4 C s 75 -5.457891 5 C s
16 -4.652010 1 C px 34 -4.652010 2 C px
142 -4.652010 8 C px 160 -4.652010 9 C px
Vector 126 Occ=0.000000D+00 E= 8.867391D-01 Symmetry=b1g
MO Center= 4.0D-13, -5.8D-12, 6.3D-16, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 17.478134 4 C py 89 -17.478134 5 C py
15 -9.181695 1 C s 33 9.181695 2 C s
141 9.181695 8 C s 159 -9.181695 9 C s
51 8.218059 3 C s 105 -8.218059 6 C s
123 8.218059 7 C s 177 -8.218059 10 C s
Vector 127 Occ=0.000000D+00 E= 8.941169D-01 Symmetry=b2u
MO Center= -9.6D-13, 5.6D-12, 4.3D-17, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 4.918067 4 C py 89 4.918067 5 C py
15 3.971460 1 C s 33 3.971460 2 C s
141 -3.971460 8 C s 159 -3.971460 9 C s
182 2.241286 11 H s 187 2.241286 12 H s
207 -2.241286 16 H s 212 -2.241286 17 H s
Vector 128 Occ=0.000000D+00 E= 8.955167D-01 Symmetry=b3u
MO Center= 1.7D-11, 2.3D-12, 1.8D-16, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 22.888143 1 C s 33 -22.888143 2 C s
141 22.888143 8 C s 159 -22.888143 9 C s
69 20.233280 4 C s 87 -20.233280 5 C s
17 9.448788 1 C py 35 -9.448788 2 C py
143 -9.448788 8 C py 161 9.448788 9 C py
Vector 129 Occ=0.000000D+00 E= 9.008253D-01 Symmetry=b2u
MO Center= -1.0D-11, -4.9D-11, 1.3D-17, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 26.361935 3 C s 105 26.361935 6 C s
123 -26.361935 7 C s 177 -26.361935 10 C s
15 -13.780838 1 C s 33 -13.780838 2 C s
141 13.780838 8 C s 159 13.780838 9 C s
52 9.125307 3 C px 106 -9.125307 6 C px
Vector 130 Occ=0.000000D+00 E= 9.111241D-01 Symmetry=ag
MO Center= -5.0D-12, -3.6D-12, 1.4D-17, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.888617 3 C s 105 5.888617 6 C s
123 5.888617 7 C s 177 5.888617 10 C s
69 -5.390556 4 C s 87 -5.390556 5 C s
57 -3.389861 4 C s 75 -3.389861 5 C s
15 -3.321770 1 C s 33 -3.321770 2 C s
Vector 131 Occ=0.000000D+00 E= 9.205543D-01 Symmetry=b1g
MO Center= 1.4D-11, -3.9D-12, 1.4D-15, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 14.753716 3 C py 107 -14.753716 6 C py
125 -14.753716 7 C py 179 14.753716 10 C py
16 -11.386477 1 C px 34 -11.386477 2 C px
142 11.386477 8 C px 160 11.386477 9 C px
39 -9.637056 3 C s 93 9.637056 6 C s
Vector 132 Occ=0.000000D+00 E= 9.380783D-01 Symmetry=b2u
MO Center= 5.7D-13, 4.3D-12, -1.6D-17, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.716205 3 C s 105 10.716205 6 C s
123 -10.716205 7 C s 177 -10.716205 10 C s
15 -5.961202 1 C s 33 -5.961202 2 C s
141 5.961202 8 C s 159 5.961202 9 C s
71 3.544836 4 C py 89 3.544836 5 C py
Vector 133 Occ=0.000000D+00 E= 9.885481D-01 Symmetry=b3u
MO Center= 2.5D-12, 2.5D-10, 7.0D-17, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 25.827103 4 C px 88 25.827103 5 C px
16 -12.625027 1 C px 34 -12.625027 2 C px
142 -12.625027 8 C px 160 -12.625027 9 C px
53 12.341087 3 C py 107 -12.341087 6 C py
125 12.341087 7 C py 179 -12.341087 10 C py
Vector 134 Occ=0.000000D+00 E= 9.919616D-01 Symmetry=b1g
MO Center= 1.4D-12, -2.5D-10, -1.4D-18, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 15.814131 4 C py 89 -15.814131 5 C py
53 13.370496 3 C py 107 -13.370496 6 C py
125 -13.370496 7 C py 179 13.370496 10 C py
16 -11.132708 1 C px 34 -11.132708 2 C px
142 11.132708 8 C px 160 11.132708 9 C px
Vector 135 Occ=0.000000D+00 E= 1.095268D+00 Symmetry=b3u
MO Center= 2.9D-13, 2.3D-12, -4.2D-18, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 9.650198 4 C px 88 9.650198 5 C px
53 7.031888 3 C py 107 -7.031888 6 C py
125 7.031888 7 C py 179 -7.031888 10 C py
69 -6.663948 4 C s 87 6.663948 5 C s
57 5.978285 4 C s 75 -5.978285 5 C s
Vector 136 Occ=0.000000D+00 E= 1.152981D+00 Symmetry=b2u
MO Center= -4.4D-14, -1.3D-13, 2.1D-18, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.862613 3 C s 93 2.862613 6 C s
111 -2.862613 7 C s 165 -2.862613 10 C s
62 2.406354 4 C py 80 2.406354 5 C py
71 2.381361 4 C py 89 2.381361 5 C py
3 -1.697185 1 C s 21 -1.697185 2 C s
Vector 137 Occ=0.000000D+00 E= 1.166511D+00 Symmetry=b1g
MO Center= -3.0D-13, -6.1D-13, -3.2D-17, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 7.152799 3 C py 107 -7.152799 6 C py
125 -7.152799 7 C py 179 7.152799 10 C py
71 6.365967 4 C py 89 -6.365967 5 C py
16 -6.025618 1 C px 34 -6.025618 2 C px
142 6.025618 8 C px 160 6.025618 9 C px
Vector 138 Occ=0.000000D+00 E= 1.193175D+00 Symmetry=ag
MO Center= -7.5D-14, -1.1D-12, 1.3D-17, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 9.497949 4 C s 75 9.497949 5 C s
39 -5.389483 3 C s 93 -5.389483 6 C s
111 -5.389483 7 C s 165 -5.389483 10 C s
69 5.043023 4 C s 87 5.043023 5 C s
51 -3.946482 3 C s 105 -3.946482 6 C s
Vector 139 Occ=0.000000D+00 E= 1.213866D+00 Symmetry=b3g
MO Center= -2.3D-13, 3.5D-13, 9.6D-17, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 0.218971 13 H pz 200 0.218971 14 H pz
205 -0.218971 15 H pz 220 -0.218971 18 H pz
65 0.197897 4 C d -1 83 0.197897 5 C d -1
49 0.194424 3 C d 1 103 -0.194424 6 C d 1
121 0.194424 7 C d 1 175 -0.194424 10 C d 1
Vector 140 Occ=0.000000D+00 E= 1.260917D+00 Symmetry=b1u
MO Center= -2.4D-13, 9.8D-14, 6.5D-18, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 -0.250707 11 H pz 190 -0.250707 12 H pz
210 -0.250707 16 H pz 215 -0.250707 17 H pz
11 0.229363 1 C d -1 29 0.229363 2 C d -1
137 -0.229363 8 C d -1 155 -0.229363 9 C d -1
67 -0.186052 4 C d 1 85 0.186052 5 C d 1
Vector 141 Occ=0.000000D+00 E= 1.293188D+00 Symmetry=au
MO Center= 1.5D-13, 6.1D-13, -3.9D-18, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 0.289403 13 H pz 200 -0.289403 14 H pz
205 0.289403 15 H pz 220 -0.289403 18 H pz
49 0.232945 3 C d 1 103 0.232945 6 C d 1
121 -0.232945 7 C d 1 175 -0.232945 10 C d 1
65 0.158286 4 C d -1 83 -0.158286 5 C d -1
Vector 142 Occ=0.000000D+00 E= 1.293266D+00 Symmetry=b1u
MO Center= -1.0D-14, 4.3D-13, -6.0D-17, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.304908 4 C d 1 85 -0.304908 5 C d 1
13 0.259044 1 C d 1 31 -0.259044 2 C d 1
139 0.259044 8 C d 1 157 -0.259044 9 C d 1
47 0.181711 3 C d -1 101 0.181711 6 C d -1
119 -0.181711 7 C d -1 173 -0.181711 10 C d -1
Vector 143 Occ=0.000000D+00 E= 1.319936D+00 Symmetry=ag
MO Center= 1.4D-13, -4.9D-12, -7.7D-17, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.969857 3 C px 97 -2.969857 6 C px
115 -2.969857 7 C px 169 2.969857 10 C px
61 -2.453497 4 C px 79 2.453497 5 C px
51 1.681485 3 C s 105 1.681485 6 C s
123 1.681485 7 C s 177 1.681485 10 C s
Vector 144 Occ=0.000000D+00 E= 1.320731D+00 Symmetry=b3g
MO Center= -2.6D-13, -4.6D-13, 1.2D-16, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.275305 4 C d -1 83 0.275305 5 C d -1
47 -0.244595 3 C d -1 101 -0.244595 6 C d -1
119 -0.244595 7 C d -1 173 -0.244595 10 C d -1
11 0.201187 1 C d -1 29 0.201187 2 C d -1
137 0.201187 8 C d -1 155 0.201187 9 C d -1
Vector 145 Occ=0.000000D+00 E= 1.325087D+00 Symmetry=b2g
MO Center= 1.5D-13, -4.1D-13, 1.0D-16, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.631829 4 C pz 90 -0.631829 5 C pz
185 -0.243823 11 H pz 190 0.243823 12 H pz
210 -0.243823 16 H pz 215 0.243823 17 H pz
54 -0.221365 3 C pz 108 0.221365 6 C pz
126 0.221365 7 C pz 180 -0.221365 10 C pz
Vector 146 Occ=0.000000D+00 E= 1.335066D+00 Symmetry=b3g
MO Center= 6.7D-14, -1.0D-13, -1.9D-17, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.266454 1 C d 1 31 -0.266454 2 C d 1
139 -0.266454 8 C d 1 157 0.266454 9 C d 1
185 -0.225700 11 H pz 190 -0.225700 12 H pz
210 0.225700 16 H pz 215 0.225700 17 H pz
195 0.204984 13 H pz 200 0.204984 14 H pz
Vector 147 Occ=0.000000D+00 E= 1.347105D+00 Symmetry=b2u
MO Center= -3.6D-15, 5.5D-12, -5.2D-17, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.951752 3 C s 93 5.951752 6 C s
111 -5.951752 7 C s 165 -5.951752 10 C s
62 4.913306 4 C py 80 4.913306 5 C py
43 4.828537 3 C px 97 -4.828537 6 C px
115 4.828537 7 C px 169 -4.828537 10 C px
Vector 148 Occ=0.000000D+00 E= 1.380771D+00 Symmetry=b1u
MO Center= 6.3D-14, -3.1D-13, 1.3D-16, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 0.298491 13 H pz 200 0.298491 14 H pz
205 0.298491 15 H pz 220 0.298491 18 H pz
67 -0.271070 4 C d 1 85 0.271070 5 C d 1
45 -0.175973 3 C pz 99 -0.175973 6 C pz
117 -0.175973 7 C pz 171 -0.175973 10 C pz
Vector 149 Occ=0.000000D+00 E= 1.388431D+00 Symmetry=au
MO Center= 2.6D-13, -1.6D-13, -4.9D-16, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.257044 3 C d -1 65 -0.257812 4 C d -1
83 0.257812 5 C d -1 101 -0.257044 6 C d -1
119 -0.257044 7 C d -1 173 0.257044 10 C d -1
185 -0.233497 11 H pz 190 0.233497 12 H pz
210 0.233497 16 H pz 215 -0.233497 17 H pz
Vector 150 Occ=0.000000D+00 E= 1.412850D+00 Symmetry=b1g
MO Center= -8.4D-13, -1.0D-11, 5.1D-16, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.069142 3 C py 107 -6.069142 6 C py
125 -6.069142 7 C py 179 6.069142 10 C py
62 -5.982121 4 C py 80 5.982121 5 C py
16 -4.808965 1 C px 34 -4.808965 2 C px
142 4.808965 8 C px 160 4.808965 9 C px
Vector 151 Occ=0.000000D+00 E= 1.423734D+00 Symmetry=b3u
MO Center= -4.6D-15, 1.1D-11, -5.9D-17, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 13.528334 4 C px 79 13.528334 5 C px
15 10.744956 1 C s 33 -10.744956 2 C s
141 10.744956 8 C s 159 -10.744956 9 C s
69 10.608763 4 C s 87 -10.608763 5 C s
39 7.037555 3 C s 93 -7.037555 6 C s
Vector 152 Occ=0.000000D+00 E= 1.603193D+00 Symmetry=b3u
MO Center= -3.9D-13, -5.9D-13, 4.9D-18, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 24.371495 4 C s 75 -24.371495 5 C s
3 -13.185864 1 C s 21 13.185864 2 C s
129 -13.185864 8 C s 147 13.185864 9 C s
39 -10.545657 3 C s 93 10.545657 6 C s
111 10.545657 7 C s 165 -10.545657 10 C s
Vector 153 Occ=0.000000D+00 E= 1.660491D+00 Symmetry=b1g
MO Center= 1.6D-12, -9.9D-13, 2.1D-17, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.831659 3 C s 93 -18.831659 6 C s
111 18.831659 7 C s 165 -18.831659 10 C s
62 18.183429 4 C py 80 -18.183429 5 C py
3 14.731389 1 C s 21 -14.731389 2 C s
129 -14.731389 8 C s 147 14.731389 9 C s
Vector 154 Occ=0.000000D+00 E= 1.710523D+00 Symmetry=ag
MO Center= 3.3D-13, -7.8D-13, -7.6D-18, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 5.311402 4 C s 87 5.311402 5 C s
51 -2.816261 3 C s 105 -2.816261 6 C s
123 -2.816261 7 C s 177 -2.816261 10 C s
70 -0.710628 4 C px 88 0.710628 5 C px
52 -0.698093 3 C px 106 0.698093 6 C px
Vector 155 Occ=0.000000D+00 E= 1.714371D+00 Symmetry=b2g
MO Center= -2.7D-14, -1.1D-13, 8.7D-17, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.300718 4 C pz 81 -1.300718 5 C pz
45 -0.868236 3 C pz 99 0.868236 6 C pz
117 0.868236 7 C pz 171 -0.868236 10 C pz
9 -0.719204 1 C pz 27 0.719204 2 C pz
135 -0.719204 8 C pz 153 0.719204 9 C pz
Vector 156 Occ=0.000000D+00 E= 1.722149D+00 Symmetry=b2u
MO Center= -4.5D-13, 7.9D-13, 1.9D-17, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.372940 3 C s 105 1.372940 6 C s
123 -1.372940 7 C s 177 -1.372940 10 C s
44 -0.865279 3 C py 98 -0.865279 6 C py
116 -0.865279 7 C py 170 -0.865279 10 C py
15 -0.789012 1 C s 33 -0.789012 2 C s
Vector 157 Occ=0.000000D+00 E= 1.758375D+00 Symmetry=au
MO Center= 4.7D-14, 3.9D-13, -6.4D-17, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.694445 1 C pz 27 -0.694445 2 C pz
135 -0.694445 8 C pz 153 0.694445 9 C pz
18 -0.467976 1 C pz 36 0.467976 2 C pz
144 0.467976 8 C pz 162 -0.467976 9 C pz
45 0.453332 3 C pz 99 -0.453332 6 C pz
Vector 158 Occ=0.000000D+00 E= 1.760887D+00 Symmetry=ag
MO Center= 2.5D-13, -3.9D-13, -1.3D-17, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.947852 4 C s 87 1.947852 5 C s
51 -0.891596 3 C s 105 -0.891596 6 C s
123 -0.891596 7 C s 177 -0.891596 10 C s
39 0.741936 3 C s 93 0.741936 6 C s
111 0.741936 7 C s 165 0.741936 10 C s
Vector 159 Occ=0.000000D+00 E= 1.781447D+00 Symmetry=b1u
MO Center= 4.6D-14, 9.9D-14, 1.8D-17, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.469745 3 C pz 99 0.469745 6 C pz
117 0.469745 7 C pz 171 0.469745 10 C pz
63 -0.409346 4 C pz 81 -0.409346 5 C pz
67 -0.386292 4 C d 1 85 0.386292 5 C d 1
195 -0.290203 13 H pz 200 -0.290203 14 H pz
Vector 160 Occ=0.000000D+00 E= 1.818440D+00 Symmetry=b2u
MO Center= -3.1D-12, 1.5D-12, 1.2D-17, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.472142 3 C s 105 3.472142 6 C s
123 -3.472142 7 C s 177 -3.472142 10 C s
15 -2.166649 1 C s 33 -2.166649 2 C s
141 2.166649 8 C s 159 2.166649 9 C s
71 1.421195 4 C py 89 1.421195 5 C py
Vector 161 Occ=0.000000D+00 E= 1.821744D+00 Symmetry=b2g
MO Center= 1.9D-14, -2.5D-13, 3.3D-17, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.675145 4 C pz 90 -0.675145 5 C pz
63 -0.535008 4 C pz 81 0.535008 5 C pz
9 -0.360256 1 C pz 27 0.360256 2 C pz
135 -0.360256 8 C pz 153 0.360256 9 C pz
47 0.354311 3 C d -1 101 -0.354311 6 C d -1
Vector 162 Occ=0.000000D+00 E= 1.822839D+00 Symmetry=b1g
MO Center= 2.2D-12, 3.0D-13, -1.6D-17, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 5.565733 4 C py 89 -5.565733 5 C py
3 4.659409 1 C s 21 -4.659409 2 C s
129 -4.659409 8 C s 147 4.659409 9 C s
39 4.606188 3 C s 93 -4.606188 6 C s
111 4.606188 7 C s 165 -4.606188 10 C s
Vector 163 Occ=0.000000D+00 E= 1.831709D+00 Symmetry=ag
MO Center= 1.9D-12, -7.0D-12, 4.9D-18, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 9.187490 4 C s 87 9.187490 5 C s
51 -5.019979 3 C s 105 -5.019979 6 C s
123 -5.019979 7 C s 177 -5.019979 10 C s
70 -2.179347 4 C px 88 2.179347 5 C px
57 1.441709 4 C s 75 1.441709 5 C s
Vector 164 Occ=0.000000D+00 E= 1.835420D+00 Symmetry=b3g
MO Center= -6.4D-14, -9.7D-14, -2.7D-17, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.402846 4 C d -1 83 0.402846 5 C d -1
45 0.369992 3 C pz 99 0.369992 6 C pz
117 -0.369992 7 C pz 171 -0.369992 10 C pz
195 -0.360119 13 H pz 200 -0.360119 14 H pz
205 0.360119 15 H pz 220 0.360119 18 H pz
Vector 165 Occ=0.000000D+00 E= 1.841430D+00 Symmetry=b2u
MO Center= 3.8D-15, 5.3D-12, -1.3D-16, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.662917 1 C s 33 2.662917 2 C s
141 -2.662917 8 C s 159 -2.662917 9 C s
51 -2.384335 3 C s 105 -2.384335 6 C s
123 2.384335 7 C s 177 2.384335 10 C s
39 2.052224 3 C s 93 2.052224 6 C s
Vector 166 Occ=0.000000D+00 E= 1.870543D+00 Symmetry=ag
MO Center= 2.4D-14, 8.6D-13, 3.5D-18, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.574134 3 C s 105 3.574134 6 C s
123 3.574134 7 C s 177 3.574134 10 C s
15 -2.552504 1 C s 33 -2.552504 2 C s
141 -2.552504 8 C s 159 -2.552504 9 C s
69 -2.011083 4 C s 87 -2.011083 5 C s
Vector 167 Occ=0.000000D+00 E= 1.875460D+00 Symmetry=b1g
MO Center= 1.3D-12, 3.1D-13, 8.0D-18, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.782038 3 C s 93 -6.782038 6 C s
111 6.782038 7 C s 165 -6.782038 10 C s
62 6.328531 4 C py 80 -6.328531 5 C py
71 5.027431 4 C py 89 -5.027431 5 C py
15 -2.508990 1 C s 33 2.508990 2 C s
Vector 168 Occ=0.000000D+00 E= 1.881557D+00 Symmetry=b3u
MO Center= -1.4D-13, -2.1D-13, -2.0D-17, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 7.666701 4 C px 88 7.666701 5 C px
51 3.583348 3 C s 105 -3.583348 6 C s
123 -3.583348 7 C s 177 3.583348 10 C s
69 3.547936 4 C s 87 -3.547936 5 C s
57 -3.071086 4 C s 75 3.071086 5 C s
Vector 169 Occ=0.000000D+00 E= 1.882255D+00 Symmetry=b3u
MO Center= -1.5D-13, -2.0D-13, -1.4D-17, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 5.190747 1 C s 33 -5.190747 2 C s
141 5.190747 8 C s 159 -5.190747 9 C s
70 4.571792 4 C px 88 4.571792 5 C px
16 -3.363419 1 C px 34 -3.363419 2 C px
142 -3.363419 8 C px 160 -3.363419 9 C px
Vector 170 Occ=0.000000D+00 E= 1.904618D+00 Symmetry=b2u
MO Center= -2.5D-14, -5.1D-13, 3.3D-17, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 2.917194 1 C s 21 2.917194 2 C s
129 -2.917194 8 C s 147 -2.917194 9 C s
39 -2.358124 3 C s 93 -2.358124 6 C s
111 2.358124 7 C s 165 2.358124 10 C s
44 1.794891 3 C py 98 1.794891 6 C py
Vector 171 Occ=0.000000D+00 E= 1.970437D+00 Symmetry=au
MO Center= -8.4D-13, 5.5D-14, 3.4D-17, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 0.361277 13 H pz 200 -0.361277 14 H pz
205 0.361277 15 H pz 220 -0.361277 18 H pz
49 -0.266978 3 C d 1 103 -0.266978 6 C d 1
121 0.266978 7 C d 1 175 0.266978 10 C d 1
65 -0.249825 4 C d -1 83 0.249825 5 C d -1
Vector 172 Occ=0.000000D+00 E= 1.979599D+00 Symmetry=b3g
MO Center= 8.2D-13, 1.5D-11, 7.5D-17, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.408066 11 H pz 190 0.408066 12 H pz
210 -0.408066 16 H pz 215 -0.408066 17 H pz
11 0.269945 1 C d -1 29 0.269945 2 C d -1
137 0.269945 8 C d -1 155 0.269945 9 C d -1
13 0.219189 1 C d 1 31 -0.219189 2 C d 1
Vector 173 Occ=0.000000D+00 E= 1.981519D+00 Symmetry=b1u
MO Center= -1.4D-13, -1.5D-11, 5.8D-19, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.394285 11 H pz 190 0.394285 12 H pz
210 0.394285 16 H pz 215 0.394285 17 H pz
11 0.287462 1 C d -1 29 0.287462 2 C d -1
137 -0.287462 8 C d -1 155 -0.287462 9 C d -1
195 0.224909 13 H pz 200 0.224909 14 H pz
Vector 174 Occ=0.000000D+00 E= 2.000928D+00 Symmetry=ag
MO Center= 3.0D-12, 1.0D-13, 2.8D-17, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 4.826139 4 C s 75 4.826139 5 C s
69 -3.315101 4 C s 87 -3.315101 5 C s
61 -2.744726 4 C px 79 2.744726 5 C px
51 2.385724 3 C s 105 2.385724 6 C s
123 2.385724 7 C s 177 2.385724 10 C s
Vector 175 Occ=0.000000D+00 E= 2.004094D+00 Symmetry=b3u
MO Center= -3.9D-12, 7.5D-13, -5.0D-17, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 8.168955 1 C s 33 -8.168955 2 C s
141 8.168955 8 C s 159 -8.168955 9 C s
69 8.020037 4 C s 87 -8.020037 5 C s
57 -3.731491 4 C s 75 3.731491 5 C s
17 2.782808 1 C py 35 -2.782808 2 C py
Vector 176 Occ=0.000000D+00 E= 2.056967D+00 Symmetry=ag
MO Center= -1.2D-12, -1.1D-13, 9.1D-18, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 9.712335 4 C s 87 9.712335 5 C s
51 -8.054911 3 C s 105 -8.054911 6 C s
123 -8.054911 7 C s 177 -8.054911 10 C s
15 3.194418 1 C s 33 3.194418 2 C s
141 3.194418 8 C s 159 3.194418 9 C s
Vector 177 Occ=0.000000D+00 E= 2.073716D+00 Symmetry=b2g
MO Center= -2.6D-15, -6.5D-14, -2.7D-17, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.958108 4 C pz 90 -0.958108 5 C pz
49 -0.385906 3 C d 1 103 -0.385906 6 C d 1
121 -0.385906 7 C d 1 175 -0.385906 10 C d 1
195 0.347460 13 H pz 200 -0.347460 14 H pz
205 -0.347460 15 H pz 220 0.347460 18 H pz
Vector 178 Occ=0.000000D+00 E= 2.116484D+00 Symmetry=b2u
MO Center= -6.9D-13, -1.4D-13, 2.7D-18, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.390916 3 C s 105 11.390916 6 C s
123 -11.390916 7 C s 177 -11.390916 10 C s
15 -5.870854 1 C s 33 -5.870854 2 C s
141 5.870854 8 C s 159 5.870854 9 C s
71 4.625982 4 C py 89 4.625982 5 C py
Vector 179 Occ=0.000000D+00 E= 2.151875D+00 Symmetry=b1g
MO Center= 1.8D-12, 1.7D-13, 1.4D-17, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 5.799273 4 C py 80 -5.799273 5 C py
71 4.782316 4 C py 89 -4.782316 5 C py
44 3.482196 3 C py 98 -3.482196 6 C py
116 -3.482196 7 C py 170 3.482196 10 C py
51 3.384023 3 C s 105 -3.384023 6 C s
Vector 180 Occ=0.000000D+00 E= 2.181031D+00 Symmetry=b3u
MO Center= -1.7D-13, -5.8D-14, 1.1D-17, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 16.525944 4 C px 88 16.525944 5 C px
53 8.981681 3 C py 107 -8.981681 6 C py
125 8.981681 7 C py 179 -8.981681 10 C py
16 -8.798396 1 C px 34 -8.798396 2 C px
142 -8.798396 8 C px 160 -8.798396 9 C px
Vector 181 Occ=0.000000D+00 E= 2.187227D+00 Symmetry=b1g
MO Center= -1.2D-10, 1.6D-12, -1.5D-17, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.071061 3 C py 107 -6.071061 6 C py
125 -6.071061 7 C py 179 6.071061 10 C py
16 -4.549770 1 C px 34 -4.549770 2 C px
142 4.549770 8 C px 160 4.549770 9 C px
17 -2.274667 1 C py 35 2.274667 2 C py
Vector 182 Occ=0.000000D+00 E= 2.188173D+00 Symmetry=b2u
MO Center= 1.2D-10, 5.6D-13, 4.7D-17, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.157716 3 C s 105 5.157716 6 C s
123 -5.157716 7 C s 177 -5.157716 10 C s
15 -3.375923 1 C s 33 -3.375923 2 C s
141 3.375923 8 C s 159 3.375923 9 C s
52 2.257267 3 C px 106 -2.257267 6 C px
Vector 183 Occ=0.000000D+00 E= 2.205518D+00 Symmetry=b3u
MO Center= 1.3D-12, 1.5D-14, -5.8D-17, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.956238 4 C s 75 -2.956238 5 C s
69 -2.066089 4 C s 87 2.066089 5 C s
3 -2.014777 1 C s 21 2.014777 2 C s
129 -2.014777 8 C s 147 2.014777 9 C s
61 1.704963 4 C px 79 1.704963 5 C px
Vector 184 Occ=0.000000D+00 E= 2.206279D+00 Symmetry=b1u
MO Center= 8.5D-14, 7.2D-14, 2.6D-16, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.356208 3 C d 1 103 -0.356208 6 C d 1
121 -0.356208 7 C d 1 175 0.356208 10 C d 1
47 -0.318721 3 C d -1 101 -0.318721 6 C d -1
119 0.318721 7 C d -1 173 0.318721 10 C d -1
195 -0.248196 13 H pz 200 -0.248196 14 H pz
Vector 185 Occ=0.000000D+00 E= 2.208176D+00 Symmetry=ag
MO Center= -6.0D-13, -1.2D-12, -2.1D-16, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 4.200688 4 C s 75 4.200688 5 C s
3 -1.744935 1 C s 21 -1.744935 2 C s
129 -1.744935 8 C s 147 -1.744935 9 C s
44 -1.723063 3 C py 98 -1.723063 6 C py
116 1.723063 7 C py 170 1.723063 10 C py
Vector 186 Occ=0.000000D+00 E= 2.264967D+00 Symmetry=b1g
MO Center= 2.1D-13, -2.1D-12, 3.3D-17, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 12.647750 4 C py 89 -12.647750 5 C py
53 8.513305 3 C py 107 -8.513305 6 C py
125 -8.513305 7 C py 179 8.513305 10 C py
16 -7.467274 1 C px 34 -7.467274 2 C px
142 7.467274 8 C px 160 7.467274 9 C px
Vector 187 Occ=0.000000D+00 E= 2.271054D+00 Symmetry=b2u
MO Center= 1.9D-13, 1.2D-12, -2.1D-19, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.558013 3 C s 105 2.558013 6 C s
123 -2.558013 7 C s 177 -2.558013 10 C s
62 2.227399 4 C py 80 2.227399 5 C py
3 2.146662 1 C s 21 2.146662 2 C s
129 -2.146662 8 C s 147 -2.146662 9 C s
Vector 188 Occ=0.000000D+00 E= 2.292308D+00 Symmetry=b2g
MO Center= -2.0D-14, 1.9D-13, -2.2D-17, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.648202 4 C d 1 85 0.648202 5 C d 1
72 0.561016 4 C pz 90 -0.561016 5 C pz
13 0.297086 1 C d 1 31 0.297086 2 C d 1
139 0.297086 8 C d 1 157 0.297086 9 C d 1
11 -0.245206 1 C d -1 29 0.245206 2 C d -1
Vector 189 Occ=0.000000D+00 E= 2.320382D+00 Symmetry=b3g
MO Center= -1.9D-14, 4.5D-13, 4.8D-17, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.450160 3 C d -1 101 0.450160 6 C d -1
119 0.450160 7 C d -1 173 0.450160 10 C d -1
11 0.328684 1 C d -1 29 0.328684 2 C d -1
137 0.328684 8 C d -1 155 0.328684 9 C d -1
65 0.273780 4 C d -1 83 0.273780 5 C d -1
Vector 190 Occ=0.000000D+00 E= 2.323924D+00 Symmetry=au
MO Center= -3.8D-14, -3.7D-14, 2.9D-17, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.469614 1 C d 1 31 0.469614 2 C d 1
139 -0.469614 8 C d 1 157 -0.469614 9 C d 1
65 -0.397181 4 C d -1 83 0.397181 5 C d -1
185 0.194816 11 H pz 190 -0.194816 12 H pz
210 -0.194816 16 H pz 215 0.194816 17 H pz
Vector 191 Occ=0.000000D+00 E= 2.388932D+00 Symmetry=b3u
MO Center= -3.6D-14, -5.4D-13, 2.7D-17, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 7.729031 4 C s 87 -7.729031 5 C s
15 7.446273 1 C s 33 -7.446273 2 C s
141 7.446273 8 C s 159 -7.446273 9 C s
61 7.185264 4 C px 79 7.185264 5 C px
39 3.875164 3 C s 93 -3.875164 6 C s
Vector 192 Occ=0.000000D+00 E= 2.397128D+00 Symmetry=b1u
MO Center= -5.6D-14, -2.7D-13, 7.1D-17, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.383318 3 C d -1 101 0.383318 6 C d -1
119 -0.383318 7 C d -1 173 -0.383318 10 C d -1
11 0.347450 1 C d -1 29 0.347450 2 C d -1
137 -0.347450 8 C d -1 155 -0.347450 9 C d -1
49 0.292143 3 C d 1 103 -0.292143 6 C d 1
Vector 193 Occ=0.000000D+00 E= 2.419492D+00 Symmetry=b1g
MO Center= 8.2D-14, -2.2D-14, -1.9D-17, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.669101 3 C py 107 -2.669101 6 C py
125 -2.669101 7 C py 179 2.669101 10 C py
71 2.313385 4 C py 89 -2.313385 5 C py
16 -1.471870 1 C px 34 -1.471870 2 C px
142 1.471870 8 C px 160 1.471870 9 C px
Vector 194 Occ=0.000000D+00 E= 2.427036D+00 Symmetry=ag
MO Center= -5.3D-13, -4.3D-13, -6.3D-17, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -4.215245 4 C s 87 -4.215245 5 C s
51 3.905714 3 C s 105 3.905714 6 C s
123 3.905714 7 C s 177 3.905714 10 C s
57 -2.634878 4 C s 75 -2.634878 5 C s
15 -1.796301 1 C s 33 -1.796301 2 C s
Vector 195 Occ=0.000000D+00 E= 2.428199D+00 Symmetry=b3g
MO Center= -7.3D-14, -2.7D-13, -6.2D-17, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.448361 4 C d -1 83 -0.448361 5 C d -1
49 0.443181 3 C d 1 103 -0.443181 6 C d 1
121 0.443181 7 C d 1 175 -0.443181 10 C d 1
195 -0.229802 13 H pz 200 -0.229802 14 H pz
205 0.229802 15 H pz 220 0.229802 18 H pz
Vector 196 Occ=0.000000D+00 E= 2.480582D+00 Symmetry=b2g
MO Center= 7.6D-14, 1.0D-13, 3.6D-17, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.421163 1 C d 1 31 0.421163 2 C d 1
72 0.419323 4 C pz 90 -0.419323 5 C pz
139 0.421163 8 C d 1 157 0.421163 9 C d 1
11 0.316645 1 C d -1 29 -0.316645 2 C d -1
137 -0.316645 8 C d -1 155 0.316645 9 C d -1
Vector 197 Occ=0.000000D+00 E= 2.540512D+00 Symmetry=au
MO Center= 1.3D-13, -4.7D-14, 3.0D-17, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.466920 1 C d -1 29 -0.466920 2 C d -1
137 0.466920 8 C d -1 155 -0.466920 9 C d -1
49 -0.305621 3 C d 1 103 -0.305621 6 C d 1
121 0.305621 7 C d 1 175 0.305621 10 C d 1
47 -0.258796 3 C d -1 101 0.258796 6 C d -1
Vector 198 Occ=0.000000D+00 E= 2.581150D+00 Symmetry=b3u
MO Center= 5.0D-14, -1.5D-12, 2.8D-18, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 8.119345 4 C s 75 -8.119345 5 C s
15 -5.625579 1 C s 33 5.625579 2 C s
141 -5.625579 8 C s 159 5.625579 9 C s
69 -4.620368 4 C s 87 4.620368 5 C s
61 3.482404 4 C px 79 3.482404 5 C px
Vector 199 Occ=0.000000D+00 E= 2.630385D+00 Symmetry=b2u
MO Center= 1.3D-13, -1.3D-14, -6.3D-18, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.488237 3 C s 93 3.488237 6 C s
111 -3.488237 7 C s 165 -3.488237 10 C s
51 -2.213286 3 C s 105 -2.213286 6 C s
123 2.213286 7 C s 177 2.213286 10 C s
62 1.942785 4 C py 80 1.942785 5 C py
Vector 200 Occ=0.000000D+00 E= 2.647469D+00 Symmetry=b1g
MO Center= 2.8D-13, 1.6D-12, -2.7D-18, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 3.135785 1 C s 21 -3.135785 2 C s
129 -3.135785 8 C s 147 3.135785 9 C s
71 2.050959 4 C py 89 -2.050959 5 C py
15 -1.959940 1 C s 33 1.959940 2 C s
141 1.959940 8 C s 159 -1.959940 9 C s
Vector 201 Occ=0.000000D+00 E= 2.662928D+00 Symmetry=au
MO Center= 4.6D-14, 2.7D-14, 1.2D-17, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.527662 4 C d -1 83 -0.527662 5 C d -1
13 0.346945 1 C d 1 31 0.346945 2 C d 1
139 -0.346945 8 C d 1 157 -0.346945 9 C d 1
47 0.323785 3 C d -1 101 -0.323785 6 C d -1
119 -0.323785 7 C d -1 173 0.323785 10 C d -1
Vector 202 Occ=0.000000D+00 E= 2.679929D+00 Symmetry=ag
MO Center= -5.2D-14, -1.2D-13, -4.4D-18, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 3.886296 4 C s 75 3.886296 5 C s
39 -3.366613 3 C s 93 -3.366613 6 C s
111 -3.366613 7 C s 165 -3.366613 10 C s
51 1.467654 3 C s 105 1.467654 6 C s
123 1.467654 7 C s 177 1.467654 10 C s
Vector 203 Occ=0.000000D+00 E= 2.708658D+00 Symmetry=b2g
MO Center= 5.7D-14, -2.9D-13, 6.1D-17, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.530725 4 C d 1 85 0.530725 5 C d 1
47 -0.383818 3 C d -1 101 0.383818 6 C d -1
119 -0.383818 7 C d -1 173 0.383818 10 C d -1
11 0.286309 1 C d -1 29 -0.286309 2 C d -1
137 -0.286309 8 C d -1 155 0.286309 9 C d -1
Vector 204 Occ=0.000000D+00 E= 2.758815D+00 Symmetry=b2u
MO Center= -3.9D-13, 1.2D-13, 4.9D-18, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.420615 3 C s 105 3.420615 6 C s
123 -3.420615 7 C s 177 -3.420615 10 C s
71 1.517104 4 C py 89 1.517104 5 C py
52 1.178272 3 C px 106 -1.178272 6 C px
124 1.178272 7 C px 178 -1.178272 10 C px
Vector 205 Occ=0.000000D+00 E= 2.777062D+00 Symmetry=ag
MO Center= 3.4D-13, 3.2D-12, -6.3D-18, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.613126 4 C s 87 1.613126 5 C s
51 -1.271816 3 C s 105 -1.271816 6 C s
123 -1.271816 7 C s 177 -1.271816 10 C s
3 -0.832909 1 C s 21 -0.832909 2 C s
129 -0.832909 8 C s 147 -0.832909 9 C s
Vector 206 Occ=0.000000D+00 E= 2.795665D+00 Symmetry=b2u
MO Center= -4.2D-13, -3.0D-12, -7.7D-18, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.293941 4 C py 89 1.293941 5 C py
15 1.281822 1 C s 33 1.281822 2 C s
141 -1.281822 8 C s 159 -1.281822 9 C s
182 0.824607 11 H s 187 0.824607 12 H s
207 -0.824607 16 H s 212 -0.824607 17 H s
Vector 207 Occ=0.000000D+00 E= 2.806151D+00 Symmetry=b3u
MO Center= -3.7D-13, -6.9D-14, -7.5D-18, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.693245 4 C px 79 2.693245 5 C px
15 -1.859194 1 C s 33 1.859194 2 C s
141 -1.859194 8 C s 159 1.859194 9 C s
3 1.363160 1 C s 21 -1.363160 2 C s
129 1.363160 8 C s 147 -1.363160 9 C s
Vector 208 Occ=0.000000D+00 E= 2.827664D+00 Symmetry=b1g
MO Center= 2.6D-13, -2.1D-13, 3.9D-18, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.519744 3 C py 107 -4.519744 6 C py
125 -4.519744 7 C py 179 4.519744 10 C py
16 -3.668093 1 C px 34 -3.668093 2 C px
142 3.668093 8 C px 160 3.668093 9 C px
71 3.634211 4 C py 89 -3.634211 5 C py
Vector 209 Occ=0.000000D+00 E= 2.919123D+00 Symmetry=b3u
MO Center= 7.3D-13, -4.3D-13, 1.3D-17, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 6.208968 4 C s 75 -6.208968 5 C s
39 -4.719569 3 C s 93 4.719569 6 C s
111 4.719569 7 C s 165 -4.719569 10 C s
3 -4.179920 1 C s 21 4.179920 2 C s
129 -4.179920 8 C s 147 4.179920 9 C s
Vector 210 Occ=0.000000D+00 E= 2.922519D+00 Symmetry=ag
MO Center= -7.7D-13, 2.1D-13, -1.5D-18, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.790332 1 C s 33 1.790332 2 C s
141 1.790332 8 C s 159 1.790332 9 C s
51 -1.324017 3 C s 105 -1.324017 6 C s
123 -1.324017 7 C s 177 -1.324017 10 C s
69 -0.904414 4 C s 87 -0.904414 5 C s
Vector 211 Occ=0.000000D+00 E= 2.955031D+00 Symmetry=b3u
MO Center= 9.2D-14, 5.7D-14, -2.5D-17, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 4.695499 4 C px 79 4.695499 5 C px
15 4.662207 1 C s 33 -4.662207 2 C s
141 4.662207 8 C s 159 -4.662207 9 C s
69 3.595334 4 C s 87 -3.595334 5 C s
57 3.464188 4 C s 75 -3.464188 5 C s
Vector 212 Occ=0.000000D+00 E= 3.018146D+00 Symmetry=b1g
MO Center= -3.3D-14, 2.3D-13, -5.7D-19, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 -2.241044 4 C py 80 2.241044 5 C py
53 2.139552 3 C py 107 -2.139552 6 C py
125 -2.139552 7 C py 179 2.139552 10 C py
39 -1.680792 3 C s 93 1.680792 6 C s
111 -1.680792 7 C s 165 1.680792 10 C s
Vector 213 Occ=0.000000D+00 E= 3.110311D+00 Symmetry=b1g
MO Center= -1.2D-13, -6.9D-14, 3.2D-18, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.192362 1 C px 34 1.192362 2 C px
142 -1.192362 8 C px 160 -1.192362 9 C px
53 -1.168722 3 C py 107 1.168722 6 C py
125 1.168722 7 C py 179 -1.168722 10 C py
62 -0.951048 4 C py 80 0.951048 5 C py
Vector 214 Occ=0.000000D+00 E= 3.148017D+00 Symmetry=b2u
MO Center= 1.7D-13, -2.6D-13, -1.6D-18, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.998951 3 C s 105 3.998951 6 C s
123 -3.998951 7 C s 177 -3.998951 10 C s
15 -2.425370 1 C s 33 -2.425370 2 C s
141 2.425370 8 C s 159 2.425370 9 C s
52 1.529744 3 C px 106 -1.529744 6 C px
Vector 215 Occ=0.000000D+00 E= 3.178930D+00 Symmetry=ag
MO Center= 7.3D-14, -4.0D-14, -6.6D-19, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -2.617026 4 C s 87 -2.617026 5 C s
51 2.474733 3 C s 105 2.474733 6 C s
123 2.474733 7 C s 177 2.474733 10 C s
15 -1.167551 1 C s 33 -1.167551 2 C s
141 -1.167551 8 C s 159 -1.167551 9 C s
Vector 216 Occ=0.000000D+00 E= 3.265195D+00 Symmetry=b3u
MO Center= 9.1D-14, -2.7D-14, 7.5D-19, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.606508 1 C s 33 -2.606508 2 C s
141 2.606508 8 C s 159 -2.606508 9 C s
69 2.369178 4 C s 87 -2.369178 5 C s
61 -1.694601 4 C px 79 -1.694601 5 C px
57 -1.331523 4 C s 75 1.331523 5 C s
Vector 217 Occ=0.000000D+00 E= 3.571991D+00 Symmetry=b3u
MO Center= -1.6D-14, 2.7D-13, 2.1D-18, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 -2.483579 4 C s 75 2.483579 5 C s
15 2.308804 1 C s 33 -2.308804 2 C s
69 2.297749 4 C s 87 -2.297749 5 C s
141 2.308804 8 C s 159 -2.308804 9 C s
3 1.417574 1 C s 21 -1.417574 2 C s
Vector 218 Occ=0.000000D+00 E= 3.686094D+00 Symmetry=b1g
MO Center= -3.0D-15, -2.2D-13, 1.1D-18, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.209954 3 C s 93 -2.209954 6 C s
111 2.209954 7 C s 165 -2.209954 10 C s
3 2.019494 1 C s 21 -2.019494 2 C s
129 -2.019494 8 C s 147 2.019494 9 C s
62 1.923157 4 C py 80 -1.923157 5 C py
center of mass
--------------
x = -0.00000000 y = -0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
1452.253464122379 0.000000000000 0.000000000000
0.000000000000 576.401310952206 0.000000000000
0.000000000000 0.000000000000 2028.654775074586
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -34.000000 -34.000000 68.000000
1 1 0 0 0.000000 0.000000 0.000000 -0.000000
1 0 1 0 0.000000 0.000000 0.000000 -0.000000
1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 2 0 0 -38.505188 -190.866332 -190.866332 343.227476
2 1 1 0 0.000000 0.000000 0.000000 0.000000
2 1 0 1 0.000000 0.000000 0.000000 0.000000
2 0 2 0 -38.410687 -428.030203 -428.030203 817.649720
2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 0 2 -48.227764 -24.113882 -24.113882 0.000000
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 18
No. of electrons : 68
Alpha electrons : 34
Beta electrons : 34
Charge : 0
Spin multiplicity: 1
Use of symmetry is: on ; symmetry adaption is: on
Maximum number of iterations: 50
AO basis - number of functions: 220
number of shells: 104
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 237
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters 50 iters 50 iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
naphthalene in ma-SVP basis set
charge = 0.00
wavefunction = closed shell
Using symmetry
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 1.336590 -4.571370 0.000000 -0.003118 0.007821 0.000000
2 C -1.336590 -4.571370 0.000000 0.003118 0.007821 0.000000
3 C -2.646767 -2.341846 0.000000 0.004377 -0.001415 0.000000
4 C -1.332338 0.000000 0.000000 0.011973 0.000000 0.000000
5 C 1.332338 0.000000 0.000000 -0.011973 -0.000000 0.000000
6 C 2.646767 -2.341846 0.000000 -0.004377 -0.001415 0.000000
7 C 2.646767 2.341846 0.000000 -0.004377 0.001415 0.000000
8 C 1.336590 4.571370 0.000000 -0.003118 -0.007821 0.000000
9 C -1.336590 4.571370 0.000000 0.003118 -0.007821 0.000000
10 C -2.646767 2.341846 0.000000 0.004377 0.001415 0.000000
11 H 2.340238 -6.380582 0.000000 0.000590 -0.002821 0.000000
12 H -2.340238 -6.380582 0.000000 -0.000590 -0.002821 0.000000
13 H -4.717381 -2.326064 0.000000 -0.002862 0.000099 0.000000
14 H 4.717381 -2.326064 0.000000 0.002862 0.000099 0.000000
15 H 4.717381 2.326064 0.000000 0.002862 -0.000099 0.000000
16 H 2.340238 6.380582 0.000000 0.000590 0.002821 0.000000
17 H -2.340238 6.380582 0.000000 -0.000590 0.002821 0.000000
18 H -4.717381 2.326064 0.000000 -0.002862 -0.000099 0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 1.53 |
----------------------------------------
| WALL | 0.00 | 1.53 |
----------------------------------------
no constraints, skipping 0.0000000000000000
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -385.44466906 0.0D+00 0.01016 0.00203 0.00000 0.00000 9.6
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.41459 -0.00495
2 Stretch 1 6 1.36845 -0.00554
3 Stretch 1 11 1.09484 0.00275
4 Stretch 2 3 1.36845 -0.00554
5 Stretch 2 12 1.09484 0.00275
6 Stretch 3 4 1.42111 -0.00277
7 Stretch 3 13 1.09575 0.00286
8 Stretch 4 5 1.41009 -0.01016
9 Stretch 4 10 1.42111 -0.00277
10 Stretch 5 6 1.42111 -0.00277
11 Stretch 5 7 1.42111 -0.00277
12 Stretch 6 14 1.09575 0.00286
13 Stretch 7 8 1.36845 -0.00554
14 Stretch 7 15 1.09575 0.00286
15 Stretch 8 9 1.41459 -0.00495
16 Stretch 8 16 1.09484 0.00275
17 Stretch 9 10 1.36845 -0.00554
18 Stretch 9 17 1.09484 0.00275
19 Stretch 10 18 1.09575 0.00286
20 Bend 1 2 3 120.44057 -0.00008
21 Bend 1 2 12 119.01904 -0.00043
22 Bend 1 6 5 120.25485 -0.00077
23 Bend 1 6 14 120.87725 0.00043
24 Bend 2 1 6 120.44057 -0.00008
25 Bend 2 1 11 119.01904 -0.00043
26 Bend 2 3 4 120.25485 -0.00077
27 Bend 2 3 13 120.87725 0.00043
28 Bend 3 2 12 120.54040 0.00051
29 Bend 3 4 5 119.30458 0.00086
30 Bend 3 4 10 121.39084 -0.00171
31 Bend 4 3 13 118.86789 0.00034
32 Bend 4 5 6 119.30458 0.00086
33 Bend 4 5 7 119.30458 0.00086
34 Bend 4 10 9 120.25485 -0.00077
35 Bend 4 10 18 118.86789 0.00034
36 Bend 5 4 10 119.30458 0.00086
37 Bend 5 6 14 118.86789 0.00034
38 Bend 5 7 8 120.25485 -0.00077
39 Bend 5 7 15 118.86789 0.00034
40 Bend 6 1 11 120.54040 0.00051
41 Bend 6 5 7 121.39084 -0.00171
42 Bend 7 8 9 120.44057 -0.00008
43 Bend 7 8 16 120.54040 0.00051
44 Bend 8 7 15 120.87725 0.00043
45 Bend 8 9 10 120.44057 -0.00008
46 Bend 8 9 17 119.01904 -0.00043
47 Bend 9 8 16 119.01904 -0.00043
48 Bend 9 10 18 120.87725 0.00043
49 Bend 10 9 17 120.54040 0.00051
50 Torsion 1 2 3 4 0.00000 0.00000
51 Torsion 1 2 3 13 180.00000 -0.00000
52 Torsion 1 6 5 4 0.00000 0.00000
53 Torsion 1 6 5 7 180.00000 0.00000
54 Torsion 2 1 6 5 0.00000 0.00000
55 Torsion 2 1 6 14 180.00000 0.00000
56 Torsion 2 3 4 5 0.00000 0.00000
57 Torsion 2 3 4 10 180.00000 0.00000
58 Torsion 3 2 1 6 0.00000 -0.00000
59 Torsion 3 2 1 11 180.00000 -0.00000
60 Torsion 3 4 5 6 0.00000 -0.00000
61 Torsion 3 4 5 7 180.00000 -0.00000
62 Torsion 3 4 10 9 180.00000 0.00000
63 Torsion 3 4 10 18 0.00000 -0.00000
64 Torsion 4 3 2 12 180.00000 0.00000
65 Torsion 4 5 6 14 180.00000 0.00000
66 Torsion 4 5 7 8 0.00000 -0.00000
67 Torsion 4 5 7 15 180.00000 0.00000
68 Torsion 4 10 9 8 0.00000 -0.00000
69 Torsion 4 10 9 17 180.00000 -0.00000
70 Torsion 5 4 3 13 180.00000 0.00000
71 Torsion 5 4 10 9 0.00000 0.00000
72 Torsion 5 4 10 18 180.00000 -0.00000
73 Torsion 5 6 1 11 180.00000 -0.00000
74 Torsion 5 7 8 9 0.00000 0.00000
75 Torsion 5 7 8 16 180.00000 0.00000
76 Torsion 6 1 2 12 180.00000 -0.00000
77 Torsion 6 5 4 10 180.00000 -0.00000
78 Torsion 6 5 7 8 180.00000 -0.00000
79 Torsion 6 5 7 15 0.00000 0.00000
80 Torsion 7 5 4 10 -0.00000 -0.00000
81 Torsion 7 5 6 14 0.00000 0.00000
82 Torsion 7 8 9 10 0.00000 -0.00000
83 Torsion 7 8 9 17 180.00000 0.00000
84 Torsion 8 9 10 18 180.00000 0.00000
85 Torsion 9 8 7 15 180.00000 0.00000
86 Torsion 10 4 3 13 0.00000 0.00000
87 Torsion 10 9 8 16 180.00000 -0.00000
88 Torsion 11 1 2 12 0.00000 -0.00000
89 Torsion 11 1 6 14 0.00000 0.00000
90 Torsion 12 2 3 13 0.00000 -0.00000
91 Torsion 15 7 8 16 0.00000 0.00000
92 Torsion 16 8 9 17 -0.00000 0.00000
93 Torsion 17 9 10 18 0.00000 0.00000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
naphthalene in ma-SVP basis set
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C ma-svp 8 18 4s3p1d
H ma-svp 3 5 2s1p
Symmetry analysis of basis
--------------------------
ag 43
au 13
b1g 38
b1u 16
b2g 16
b2u 38
b3g 13
b3u 43
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 18
No. of electrons : 68
Alpha electrons : 34
Beta electrons : 34
Charge : 0
Spin multiplicity: 1
Use of symmetry is: on ; symmetry adaption is: on
Maximum number of iterations: 50
AO basis - number of functions: 220
number of shells: 104
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 237
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters 50 iters 50 iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.40954E-06
Largest S eigenvalue : 3.85287E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
2.41D-06 3.85D-06
Loading old vectors from job with title :
naphthalene in ma-SVP basis set
Symmetry analysis of molecular orbitals - initial
-------------------------------------------------
Numbering of irreducible representations:
1 ag 2 au 3 b1g 4 b1u 5 b2g
6 b2u 7 b3g 8 b3u
Orbital symmetries:
1 ag 2 b3u 3 b2u 4 b1g 5 ag
6 b3u 7 b2u 8 ag 9 b1g 10 b3u
11 ag 12 b2u 13 b3u 14 ag 15 b1g
16 b2u 17 b3u 18 ag 19 b2u 20 b1g
21 ag 22 b3u 23 ag 24 b1g 25 b2u
26 b1u 27 b3u 28 b2u 29 b3g 30 b1g
31 ag 32 b2g 33 b1u 34 au 35 b3g
36 b2g 37 ag 38 b2u 39 b3u 40 b1u
41 b1g 42 ag 43 ag 44 b3u
Time after variat. SCF: 9.8
Time prior to 1st pass: 9.8
Grid_pts file = ./dft_napht_masvp.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 11 Max. recs in file = 253312716
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 0.00 242
Stack Space remaining (MW): 26.21 26212740
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -385.4451391246 -8.43D+02 1.01D-03 1.40D-03 10.7
d= 0,ls=0.0,diis 2 -385.4452794546 -1.40D-04 1.32D-04 1.54D-04 11.5
d= 0,ls=0.0,diis 3 -385.4452879857 -8.53D-06 8.20D-05 9.22D-05 12.4
d= 0,ls=0.0,diis 4 -385.4453001165 -1.21D-05 1.59D-05 3.97D-06 13.2
d= 0,ls=0.0,diis 5 -385.4453006321 -5.16D-07 4.57D-06 3.25D-07 14.0
Total DFT energy = -385.445300632137
One electron energy = -1423.959483549073
Coulomb energy = 638.283806622988
Exchange-Corr. energy = -56.938634111695
Nuclear repulsion energy = 457.169010405643
Numeric. integr. density = 67.999983205911
Total iterative time = 4.2s
Occupations of the irreducible representations
----------------------------------------------
irrep alpha beta
-------- -------- --------
ag 9.0 9.0
au 1.0 1.0
b1g 6.0 6.0
b1u 2.0 2.0
b2g 1.0 1.0
b2u 7.0 7.0
b3g 1.0 1.0
b3u 7.0 7.0
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.056974D+01 Symmetry=ag
MO Center= -2.0D-11, 5.9D-15, 2.1D-21, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.697921 4 C s 73 0.697921 5 C s
69 -0.120179 4 C s 87 -0.120179 5 C s
51 0.059016 3 C s 105 0.059016 6 C s
123 0.059016 7 C s 177 0.059016 10 C s
37 0.034851 3 C s 91 0.034851 6 C s
Vector 2 Occ=2.000000D+00 E=-1.056914D+01 Symmetry=b3u
MO Center= 2.0D-11, -1.4D-18, 2.3D-32, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.697199 4 C s 73 -0.697199 5 C s
70 -0.058202 4 C px 88 -0.058202 5 C px
37 0.038989 3 C s 91 -0.038989 6 C s
109 -0.038989 7 C s 163 0.038989 10 C s
56 0.032419 4 C s 74 -0.032419 5 C s
Vector 3 Occ=2.000000D+00 E=-1.056426D+01 Symmetry=b2u
MO Center= -1.1D-10, -1.9D-10, -2.7D-17, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.411678 3 C s 91 0.411678 6 C s
109 -0.411678 7 C s 163 -0.411678 10 C s
1 0.274333 1 C s 19 0.274333 2 C s
127 -0.274333 8 C s 145 -0.274333 9 C s
51 -0.065130 3 C s 105 -0.065130 6 C s
Vector 4 Occ=2.000000D+00 E=-1.056422D+01 Symmetry=ag
MO Center= 9.5D-11, 1.9D-10, 3.3D-21, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.408666 3 C s 91 0.408666 6 C s
109 0.408666 7 C s 163 0.408666 10 C s
1 0.277320 1 C s 19 0.277320 2 C s
127 0.277320 8 C s 145 0.277320 9 C s
69 -0.084268 4 C s 87 -0.084268 5 C s
Vector 5 Occ=2.000000D+00 E=-1.056418D+01 Symmetry=b1g
MO Center= 1.1D-10, 1.8D-10, -8.1D-18, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.466004 3 C s 91 -0.466004 6 C s
109 0.466004 7 C s 163 -0.466004 10 C s
1 -0.165690 1 C s 19 0.165690 2 C s
127 0.165690 8 C s 145 -0.165690 9 C s
71 -0.082542 4 C py 89 0.082542 5 C py
Vector 6 Occ=2.000000D+00 E=-1.056414D+01 Symmetry=b3u
MO Center= -9.5D-11, -1.8D-10, 2.1D-28, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.464566 3 C s 91 -0.464566 6 C s
109 -0.464566 7 C s 163 0.464566 10 C s
1 -0.165328 1 C s 19 0.165328 2 C s
127 -0.165328 8 C s 145 0.165328 9 C s
55 -0.054004 4 C s 73 0.054004 5 C s
Vector 7 Occ=2.000000D+00 E=-1.056336D+01 Symmetry=b2u
MO Center= 9.0D-12, -6.3D-11, 5.5D-18, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.411665 1 C s 19 0.411665 2 C s
127 -0.411665 8 C s 145 -0.411665 9 C s
37 -0.274149 3 C s 91 -0.274149 6 C s
109 0.274149 7 C s 163 0.274149 10 C s
15 -0.027748 1 C s 33 -0.027748 2 C s
Vector 8 Occ=2.000000D+00 E=-1.056334D+01 Symmetry=ag
MO Center= -1.5D-11, 6.3D-11, 4.6D-21, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.409695 1 C s 19 0.409695 2 C s
127 0.409695 8 C s 145 0.409695 9 C s
37 -0.276506 3 C s 91 -0.276506 6 C s
109 -0.276506 7 C s 163 -0.276506 10 C s
51 0.036816 3 C s 105 0.036816 6 C s
Vector 9 Occ=2.000000D+00 E=-1.056291D+01 Symmetry=b1g
MO Center= -9.1D-12, -3.2D-16, -1.0D-29, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.465902 1 C s 19 -0.465902 2 C s
127 -0.465902 8 C s 145 0.465902 9 C s
37 0.165506 3 C s 91 -0.165506 6 C s
109 0.165506 7 C s 163 -0.165506 10 C s
53 0.080842 3 C py 107 -0.080842 6 C py
Vector 10 Occ=2.000000D+00 E=-1.056289D+01 Symmetry=b3u
MO Center= 1.5D-11, -2.0D-13, 1.3D-17, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.466048 1 C s 19 -0.466048 2 C s
127 0.466048 8 C s 145 -0.466048 9 C s
37 0.164987 3 C s 91 -0.164987 6 C s
109 -0.164987 7 C s 163 0.164987 10 C s
70 -0.086142 4 C px 88 -0.086142 5 C px
Vector 11 Occ=2.000000D+00 E=-9.758293D-01 Symmetry=ag
MO Center= -5.8D-15, 1.3D-14, -2.5D-18, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.255357 4 C s 74 0.255357 5 C s
69 0.188738 4 C s 87 0.188738 5 C s
38 0.162303 3 C s 92 0.162303 6 C s
110 0.162303 7 C s 164 0.162303 10 C s
2 0.134010 1 C s 20 0.134010 2 C s
Vector 12 Occ=2.000000D+00 E=-9.186033D-01 Symmetry=b2u
MO Center= 3.5D-15, 6.5D-15, -1.5D-15, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.225157 1 C s 20 0.225157 2 C s
128 -0.225157 8 C s 146 -0.225157 9 C s
38 0.158641 3 C s 92 0.158641 6 C s
110 -0.158641 7 C s 164 -0.158641 10 C s
1 -0.116661 1 C s 19 -0.116661 2 C s
Vector 13 Occ=2.000000D+00 E=-8.660528D-01 Symmetry=b3u
MO Center= 5.7D-15, -1.9D-16, 6.3D-31, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.228831 3 C s 92 -0.228831 6 C s
110 -0.228831 7 C s 164 0.228831 10 C s
56 0.200476 4 C s 74 -0.200476 5 C s
70 -0.154156 4 C px 88 -0.154156 5 C px
37 -0.116444 3 C s 91 0.116444 6 C s
Vector 14 Occ=2.000000D+00 E=-8.311092D-01 Symmetry=ag
MO Center= 1.9D-15, -1.9D-14, -5.6D-18, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -0.245391 4 C s 74 -0.245391 5 C s
2 0.230213 1 C s 20 0.230213 2 C s
128 0.230213 8 C s 146 0.230213 9 C s
55 0.120190 4 C s 73 0.120190 5 C s
1 -0.116105 1 C s 19 -0.116105 2 C s
Vector 15 Occ=2.000000D+00 E=-8.077278D-01 Symmetry=b1g
MO Center= 4.5D-15, 4.1D-15, -2.1D-17, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.279011 4 C py 89 -0.279011 5 C py
38 -0.234185 3 C s 92 0.234185 6 C s
110 -0.234185 7 C s 164 0.234185 10 C s
2 0.160440 1 C s 20 -0.160440 2 C s
128 -0.160440 8 C s 146 0.160440 9 C s
Vector 16 Occ=2.000000D+00 E=-7.069495D-01 Symmetry=b2u
MO Center= -4.2D-15, 2.0D-15, 1.7D-30, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -0.188071 3 C s 105 -0.188071 6 C s
123 0.188071 7 C s 177 0.188071 10 C s
38 0.186097 3 C s 92 0.186097 6 C s
110 -0.186097 7 C s 164 -0.186097 10 C s
59 -0.158795 4 C py 77 -0.158795 5 C py
Vector 17 Occ=2.000000D+00 E=-6.918842D-01 Symmetry=b3u
MO Center= -3.8D-15, -3.3D-15, 4.9D-31, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.200105 4 C s 74 -0.200105 5 C s
2 0.188034 1 C s 20 -0.188034 2 C s
128 0.188034 8 C s 146 -0.188034 9 C s
41 0.167568 3 C py 95 -0.167568 6 C py
113 0.167568 7 C py 167 -0.167568 10 C py
Vector 18 Occ=2.000000D+00 E=-6.778770D-01 Symmetry=ag
MO Center= -1.4D-16, -8.4D-15, 3.4D-18, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.199192 4 C px 76 -0.199192 5 C px
38 -0.169498 3 C s 92 -0.169498 6 C s
110 -0.169498 7 C s 164 -0.169498 10 C s
69 -0.149930 4 C s 87 -0.149930 5 C s
56 0.142441 4 C s 74 0.142441 5 C s
Vector 19 Occ=2.000000D+00 E=-5.924074D-01 Symmetry=b2u
MO Center= -3.6D-15, 6.6D-15, -5.0D-31, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.182319 3 C s 105 0.182319 6 C s
123 -0.182319 7 C s 177 -0.182319 10 C s
40 0.154415 3 C px 94 -0.154415 6 C px
112 0.154415 7 C px 166 -0.154415 10 C px
4 -0.145672 1 C px 22 0.145672 2 C px
Vector 20 Occ=2.000000D+00 E=-5.824314D-01 Symmetry=b1g
MO Center= 5.4D-17, 2.7D-16, -2.1D-32, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.339994 3 C s 93 -0.339994 6 C s
111 0.339994 7 C s 165 -0.339994 10 C s
3 0.281795 1 C s 21 -0.281795 2 C s
129 -0.281795 8 C s 147 0.281795 9 C s
62 0.178014 4 C py 80 -0.178014 5 C py
Vector 21 Occ=2.000000D+00 E=-5.697026D-01 Symmetry=ag
MO Center= -7.6D-15, 1.0D-14, -5.0D-16, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.214315 1 C py 23 0.214315 2 C py
131 -0.214315 8 C py 149 -0.214315 9 C py
41 -0.142834 3 C py 95 -0.142834 6 C py
113 0.142834 7 C py 167 0.142834 10 C py
57 -0.141816 4 C s 75 -0.141816 5 C s
Vector 22 Occ=2.000000D+00 E=-5.179442D-01 Symmetry=b3u
MO Center= -3.1D-14, -4.5D-14, 4.7D-17, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.392515 4 C s 75 -0.392515 5 C s
70 0.226707 4 C px 88 0.226707 5 C px
40 0.212435 3 C px 94 0.212435 6 C px
112 0.212435 7 C px 166 0.212435 10 C px
191 -0.205606 13 H s 196 0.205606 14 H s
Vector 23 Occ=2.000000D+00 E=-5.138039D-01 Symmetry=ag
MO Center= 3.1D-14, 3.4D-16, -2.5D-29, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.249049 4 C px 76 -0.249049 5 C px
4 0.224327 1 C px 22 -0.224327 2 C px
130 0.224327 8 C px 148 -0.224327 9 C px
57 0.149506 4 C s 75 0.149506 5 C s
181 0.116470 11 H s 186 0.116470 12 H s
Vector 24 Occ=2.000000D+00 E=-4.874702D-01 Symmetry=b1g
MO Center= -2.3D-17, 4.4D-14, -5.8D-31, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.238150 3 C px 94 0.238150 6 C px
112 -0.238150 7 C px 166 -0.238150 10 C px
71 0.225914 4 C py 89 -0.225914 5 C py
191 -0.193266 13 H s 196 0.193266 14 H s
201 -0.193266 15 H s 216 0.193266 18 H s
Vector 25 Occ=2.000000D+00 E=-4.866149D-01 Symmetry=b2u
MO Center= -1.3D-14, -9.3D-15, 3.5D-17, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 -0.225536 4 C py 77 -0.225536 5 C py
41 0.213227 3 C py 95 0.213227 6 C py
113 0.213227 7 C py 167 0.213227 10 C py
5 -0.190758 1 C py 23 -0.190758 2 C py
131 -0.190758 8 C py 149 -0.190758 9 C py
Vector 26 Occ=2.000000D+00 E=-4.687275D-01 Symmetry=b1u
MO Center= -5.0D-15, 7.6D-16, 5.2D-16, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.242666 4 C pz 78 0.242666 5 C pz
42 0.165070 3 C pz 96 0.165070 6 C pz
114 0.165070 7 C pz 168 0.165070 10 C pz
6 0.135591 1 C pz 24 0.135591 2 C pz
132 0.135591 8 C pz 150 0.135591 9 C pz
Vector 27 Occ=2.000000D+00 E=-4.679577D-01 Symmetry=b3u
MO Center= 2.6D-15, 2.6D-15, -3.8D-17, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.218780 1 C py 23 -0.218780 2 C py
131 -0.218780 8 C py 149 0.218780 9 C py
181 -0.203129 11 H s 186 0.203129 12 H s
206 -0.203129 16 H s 211 0.203129 17 H s
39 -0.197576 3 C s 93 0.197576 6 C s
Vector 28 Occ=2.000000D+00 E=-4.343098D-01 Symmetry=b2u
MO Center= 4.9D-17, -1.3D-16, -1.9D-30, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.243076 1 C px 22 -0.243076 2 C px
130 -0.243076 8 C px 148 0.243076 9 C px
191 -0.148908 13 H s 196 -0.148908 14 H s
201 0.148908 15 H s 216 0.148908 18 H s
40 0.146534 3 C px 94 -0.146534 6 C px
Vector 29 Occ=2.000000D+00 E=-4.009839D-01 Symmetry=b1g
MO Center= 1.4D-14, -1.5D-15, -7.5D-17, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.228934 3 C py 95 -0.228934 6 C py
113 -0.228934 7 C py 167 0.228934 10 C py
59 -0.225573 4 C py 77 0.225573 5 C py
5 0.186155 1 C py 23 -0.186155 2 C py
131 0.186155 8 C py 149 -0.186155 9 C py
Vector 30 Occ=2.000000D+00 E=-3.983654D-01 Symmetry=b3g
MO Center= 1.1D-15, 5.3D-15, 1.4D-15, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.236232 1 C pz 24 0.236232 2 C pz
132 -0.236232 8 C pz 150 -0.236232 9 C pz
42 0.156065 3 C pz 96 0.156065 6 C pz
114 -0.156065 7 C pz 168 -0.156065 10 C pz
9 0.136117 1 C pz 27 0.136117 2 C pz
Vector 31 Occ=2.000000D+00 E=-3.934549D-01 Symmetry=ag
MO Center= 9.2D-16, 4.2D-16, -2.0D-18, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.279260 4 C px 76 -0.279260 5 C px
191 0.169914 13 H s 196 0.169914 14 H s
201 0.169914 15 H s 216 0.169914 18 H s
4 -0.167277 1 C px 22 0.167277 2 C px
130 -0.167277 8 C px 148 0.167277 9 C px
Vector 32 Occ=2.000000D+00 E=-3.495297D-01 Symmetry=b2g
MO Center= 6.8D-15, 8.9D-15, 2.4D-16, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 0.233359 3 C pz 96 -0.233359 6 C pz
114 -0.233359 7 C pz 168 0.233359 10 C pz
60 0.194644 4 C pz 78 -0.194644 5 C pz
45 0.146862 3 C pz 99 -0.146862 6 C pz
117 -0.146862 7 C pz 171 0.146862 10 C pz
Vector 33 Occ=2.000000D+00 E=-3.010230D-01 Symmetry=b1u
MO Center= 4.5D-17, -6.2D-15, 2.9D-18, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.270058 4 C pz 78 0.270058 5 C pz
6 -0.233764 1 C pz 24 -0.233764 2 C pz
132 -0.233764 8 C pz 150 -0.233764 9 C pz
63 0.190750 4 C pz 81 0.190750 5 C pz
9 -0.160596 1 C pz 27 -0.160596 2 C pz
Vector 34 Occ=2.000000D+00 E=-2.719710D-01 Symmetry=au
MO Center= -8.1D-16, -8.8D-15, 5.7D-17, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 0.254716 3 C pz 96 -0.254716 6 C pz
114 0.254716 7 C pz 168 -0.254716 10 C pz
45 0.185815 3 C pz 99 -0.185815 6 C pz
117 0.185815 7 C pz 171 -0.185815 10 C pz
6 -0.168123 1 C pz 24 0.168123 2 C pz
Vector 35 Occ=0.000000D+00 E=-1.977487D-02 Symmetry=b3g
MO Center= -2.5D-15, 7.0D-15, -1.5D-15, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.284674 3 C pz 99 0.284674 6 C pz
117 -0.284674 7 C pz 171 -0.284674 10 C pz
42 0.257001 3 C pz 96 0.257001 6 C pz
114 -0.257001 7 C pz 168 -0.257001 10 C pz
54 0.253355 3 C pz 108 0.253355 6 C pz
Vector 36 Occ=0.000000D+00 E= 7.942344D-03 Symmetry=b2g
MO Center= -1.4D-16, 1.9D-16, -2.8D-17, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.403652 4 C pz 90 -0.403652 5 C pz
18 0.375075 1 C pz 36 -0.375075 2 C pz
144 0.375075 8 C pz 162 -0.375075 9 C pz
63 0.341660 4 C pz 81 -0.341660 5 C pz
9 0.282212 1 C pz 27 -0.282212 2 C pz
Vector 37 Occ=0.000000D+00 E= 1.935633D-02 Symmetry=ag
MO Center= 1.4D-11, -1.8D-11, 1.1D-15, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 8.470721 4 C s 87 8.470721 5 C s
51 -5.135767 3 C s 105 -5.135767 6 C s
123 -5.135767 7 C s 177 -5.135767 10 C s
70 -2.890116 4 C px 88 2.890116 5 C px
53 -1.300308 3 C py 107 -1.300308 6 C py
Vector 38 Occ=0.000000D+00 E= 2.527225D-02 Symmetry=b2u
MO Center= -2.1D-14, 1.9D-11, -5.8D-16, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.204987 1 C s 33 6.204987 2 C s
141 -6.204987 8 C s 159 -6.204987 9 C s
51 -4.525527 3 C s 105 -4.525527 6 C s
123 4.525527 7 C s 177 4.525527 10 C s
53 2.932699 3 C py 107 2.932699 6 C py
Vector 39 Occ=0.000000D+00 E= 2.623752D-02 Symmetry=b3u
MO Center= 1.1D-12, 6.6D-13, 6.9D-15, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.566277 4 C px 88 5.566277 5 C px
51 3.763245 3 C s 105 -3.763245 6 C s
123 -3.763245 7 C s 177 3.763245 10 C s
15 -3.672306 1 C s 33 3.672306 2 C s
141 -3.672306 8 C s 159 3.672306 9 C s
Vector 40 Occ=0.000000D+00 E= 3.724203D-02 Symmetry=b1u
MO Center= -1.8D-15, -2.9D-15, -1.2D-15, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.741946 3 C pz 108 0.741946 6 C pz
126 0.741946 7 C pz 180 0.741946 10 C pz
72 -0.657505 4 C pz 90 -0.657505 5 C pz
63 -0.252297 4 C pz 81 -0.252297 5 C pz
18 -0.245388 1 C pz 36 -0.245388 2 C pz
Vector 41 Occ=0.000000D+00 E= 4.677552D-02 Symmetry=b1g
MO Center= 4.1D-12, -2.1D-12, -4.9D-15, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 9.836714 4 C py 89 -9.836714 5 C py
15 -6.248470 1 C s 33 6.248470 2 C s
141 6.248470 8 C s 159 -6.248470 9 C s
53 4.871988 3 C py 107 -4.871988 6 C py
125 -4.871988 7 C py 179 4.871988 10 C py
Vector 42 Occ=0.000000D+00 E= 4.730637D-02 Symmetry=ag
MO Center= -4.2D-12, -5.8D-12, 3.7D-16, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.632902 3 C s 105 11.632902 6 C s
123 11.632902 7 C s 177 11.632902 10 C s
69 -9.715983 4 C s 87 -9.715983 5 C s
15 -6.800977 1 C s 33 -6.800977 2 C s
141 -6.800977 8 C s 159 -6.800977 9 C s
Vector 43 Occ=0.000000D+00 E= 6.666873D-02 Symmetry=ag
MO Center= -1.8D-12, 2.3D-14, -3.4D-16, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 14.379164 4 C s 87 14.379164 5 C s
51 -7.594327 3 C s 105 -7.594327 6 C s
123 -7.594327 7 C s 177 -7.594327 10 C s
70 -3.051310 4 C px 88 3.051310 5 C px
53 -1.909925 3 C py 107 -1.909925 6 C py
Vector 44 Occ=0.000000D+00 E= 7.801205D-02 Symmetry=b3u
MO Center= -6.5D-12, 7.0D-12, 2.0D-14, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 15.341202 1 C s 33 -15.341202 2 C s
141 15.341202 8 C s 159 -15.341202 9 C s
69 11.642904 4 C s 87 -11.642904 5 C s
70 10.483372 4 C px 88 10.483372 5 C px
51 5.373211 3 C s 105 -5.373211 6 C s
Vector 45 Occ=0.000000D+00 E= 7.839072D-02 Symmetry=b2u
MO Center= -7.8D-12, 3.7D-12, 2.5D-14, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.425103 3 C s 105 17.425103 6 C s
123 -17.425103 7 C s 177 -17.425103 10 C s
15 -7.857750 1 C s 33 -7.857750 2 C s
141 7.857750 8 C s 159 7.857750 9 C s
71 6.470209 4 C py 89 6.470209 5 C py
Vector 46 Occ=0.000000D+00 E= 8.237046D-02 Symmetry=b1u
MO Center= 1.5D-16, -3.7D-15, 2.7D-17, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.306541 1 C pz 36 0.306541 2 C pz
144 0.306541 8 C pz 162 0.306541 9 C pz
54 0.294734 3 C pz 108 0.294734 6 C pz
126 0.294734 7 C pz 180 0.294734 10 C pz
45 -0.251277 3 C pz 99 -0.251277 6 C pz
Vector 47 Occ=0.000000D+00 E= 9.111866D-02 Symmetry=b2g
MO Center= -1.4D-14, -4.7D-15, -2.6D-14, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.163514 4 C pz 90 -4.163514 5 C pz
54 -2.319999 3 C pz 108 2.319999 6 C pz
126 2.319999 7 C pz 180 -2.319999 10 C pz
18 -0.965102 1 C pz 36 0.965102 2 C pz
144 -0.965102 8 C pz 162 0.965102 9 C pz
Vector 48 Occ=0.000000D+00 E= 1.025175D-01 Symmetry=b2u
MO Center= -7.2D-13, -4.2D-13, -2.7D-16, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 7.164049 1 C s 33 7.164049 2 C s
141 -7.164049 8 C s 159 -7.164049 9 C s
71 4.365321 4 C py 89 4.365321 5 C py
53 2.638767 3 C py 107 2.638767 6 C py
125 2.638767 7 C py 179 2.638767 10 C py
Vector 49 Occ=0.000000D+00 E= 1.061601D-01 Symmetry=b3g
MO Center= -5.3D-17, 2.8D-16, -2.4D-14, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.624043 1 C pz 36 0.624043 2 C pz
144 -0.624043 8 C pz 162 -0.624043 9 C pz
9 -0.242750 1 C pz 27 -0.242750 2 C pz
135 0.242750 8 C pz 153 0.242750 9 C pz
54 -0.161303 3 C pz 108 -0.161303 6 C pz
Vector 50 Occ=0.000000D+00 E= 1.143882D-01 Symmetry=au
MO Center= 1.2D-15, 7.8D-15, 2.7D-15, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.733674 1 C pz 36 -1.733674 2 C pz
144 -1.733674 8 C pz 162 1.733674 9 C pz
54 0.704019 3 C pz 108 -0.704019 6 C pz
126 0.704019 7 C pz 180 -0.704019 10 C pz
45 0.257089 3 C pz 99 -0.257089 6 C pz
Vector 51 Occ=0.000000D+00 E= 1.198822D-01 Symmetry=b1g
MO Center= 2.2D-12, -1.2D-11, 1.0D-15, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -10.419352 3 C py 107 10.419352 6 C py
125 10.419352 7 C py 179 -10.419352 10 C py
16 9.531554 1 C px 34 9.531554 2 C px
142 -9.531554 8 C px 160 -9.531554 9 C px
51 5.682053 3 C s 105 -5.682053 6 C s
Vector 52 Occ=0.000000D+00 E= 1.290633D-01 Symmetry=b3u
MO Center= 3.5D-12, -3.2D-12, 7.6D-16, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.140793 3 C s 105 -7.140793 6 C s
123 -7.140793 7 C s 177 7.140793 10 C s
69 3.697176 4 C s 87 -3.697176 5 C s
15 -3.657606 1 C s 33 3.657606 2 C s
141 -3.657606 8 C s 159 3.657606 9 C s
Vector 53 Occ=0.000000D+00 E= 1.339267D-01 Symmetry=ag
MO Center= -3.6D-12, -8.1D-12, 2.6D-16, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 9.108142 4 C s 87 9.108142 5 C s
51 -6.746079 3 C s 105 -6.746079 6 C s
123 -6.746079 7 C s 177 -6.746079 10 C s
52 -2.455214 3 C px 106 2.455214 6 C px
124 2.455214 7 C px 178 -2.455214 10 C px
Vector 54 Occ=0.000000D+00 E= 1.515535D-01 Symmetry=b1u
MO Center= -4.7D-14, 2.1D-14, -4.9D-14, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.774085 1 C pz 36 0.774085 2 C pz
144 0.774085 8 C pz 162 0.774085 9 C pz
54 -0.592467 3 C pz 108 -0.592467 6 C pz
126 -0.592467 7 C pz 180 -0.592467 10 C pz
72 -0.306684 4 C pz 90 -0.306684 5 C pz
Vector 55 Occ=0.000000D+00 E= 1.539915D-01 Symmetry=au
MO Center= -2.9D-15, 6.1D-14, -3.3D-14, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.778588 3 C pz 108 -0.778588 6 C pz
126 0.778588 7 C pz 180 -0.778588 10 C pz
9 0.440634 1 C pz 27 -0.440634 2 C pz
135 -0.440634 8 C pz 153 0.440634 9 C pz
18 -0.417784 1 C pz 36 0.417784 2 C pz
Vector 56 Occ=0.000000D+00 E= 1.604614D-01 Symmetry=ag
MO Center= 1.6D-12, -3.8D-13, 4.8D-14, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.508433 3 C s 105 21.508433 6 C s
123 21.508433 7 C s 177 21.508433 10 C s
15 -16.193774 1 C s 33 -16.193774 2 C s
141 -16.193774 8 C s 159 -16.193774 9 C s
69 -10.997631 4 C s 87 -10.997631 5 C s
Vector 57 Occ=0.000000D+00 E= 1.608903D-01 Symmetry=b1g
MO Center= 3.7D-11, -2.7D-11, 3.5D-14, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 19.685592 4 C py 89 -19.685592 5 C py
15 -15.332776 1 C s 33 15.332776 2 C s
141 15.332776 8 C s 159 -15.332776 9 C s
51 13.205054 3 C s 105 -13.205054 6 C s
123 13.205054 7 C s 177 -13.205054 10 C s
Vector 58 Occ=0.000000D+00 E= 1.689901D-01 Symmetry=b2g
MO Center= 4.3D-14, -7.4D-14, -5.4D-16, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 3.080206 1 C pz 36 -3.080206 2 C pz
144 3.080206 8 C pz 162 -3.080206 9 C pz
72 -2.581000 4 C pz 90 2.581000 5 C pz
54 1.963231 3 C pz 108 -1.963231 6 C pz
126 -1.963231 7 C pz 180 1.963231 10 C pz
Vector 59 Occ=0.000000D+00 E= 1.733192D-01 Symmetry=b1u
MO Center= 3.8D-14, 1.7D-14, 1.4D-15, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.512525 4 C pz 90 2.512525 5 C pz
54 -1.722029 3 C pz 108 -1.722029 6 C pz
126 -1.722029 7 C pz 180 -1.722029 10 C pz
63 -0.474790 4 C pz 81 -0.474790 5 C pz
18 0.437094 1 C pz 36 0.437094 2 C pz
Vector 60 Occ=0.000000D+00 E= 1.747029D-01 Symmetry=b3u
MO Center= 3.2D-13, 6.8D-12, -3.5D-16, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 8.281053 1 C s 33 -8.281053 2 C s
141 8.281053 8 C s 159 -8.281053 9 C s
70 -7.988711 4 C px 88 -7.988711 5 C px
53 -6.802334 3 C py 107 6.802334 6 C py
125 -6.802334 7 C py 179 6.802334 10 C py
Vector 61 Occ=0.000000D+00 E= 1.799806D-01 Symmetry=ag
MO Center= -4.3D-12, 1.1D-12, -1.3D-15, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 36.773620 4 C s 87 36.773620 5 C s
51 -28.912321 3 C s 105 -28.912321 6 C s
123 -28.912321 7 C s 177 -28.912321 10 C s
15 10.024179 1 C s 33 10.024179 2 C s
141 10.024179 8 C s 159 10.024179 9 C s
Vector 62 Occ=0.000000D+00 E= 1.810076D-01 Symmetry=b2u
MO Center= -4.6D-12, -1.5D-12, 5.2D-18, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.134121 1 C px 34 -3.134121 2 C px
52 3.123602 3 C px 106 -3.123602 6 C px
124 3.123602 7 C px 142 -3.134121 8 C px
160 3.134121 9 C px 178 -3.123602 10 C px
71 2.729430 4 C py 89 2.729430 5 C py
Vector 63 Occ=0.000000D+00 E= 1.921454D-01 Symmetry=b3g
MO Center= 3.3D-15, -3.9D-14, 1.2D-15, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.126472 3 C pz 108 2.126472 6 C pz
126 -2.126472 7 C pz 180 -2.126472 10 C pz
18 -1.150290 1 C pz 36 -1.150290 2 C pz
144 1.150290 8 C pz 162 1.150290 9 C pz
45 -0.367193 3 C pz 99 -0.367193 6 C pz
Vector 64 Occ=0.000000D+00 E= 1.960358D-01 Symmetry=b2u
MO Center= -1.9D-11, 9.8D-12, 3.8D-16, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 41.098182 3 C s 105 41.098182 6 C s
123 -41.098182 7 C s 177 -41.098182 10 C s
15 -26.979223 1 C s 33 -26.979223 2 C s
141 26.979223 8 C s 159 26.979223 9 C s
52 10.787101 3 C px 106 -10.787101 6 C px
Vector 65 Occ=0.000000D+00 E= 1.963276D-01 Symmetry=b3u
MO Center= 1.7D-12, 2.2D-11, -7.6D-17, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 45.846438 1 C s 33 -45.846438 2 C s
141 45.846438 8 C s 159 -45.846438 9 C s
69 35.407370 4 C s 87 -35.407370 5 C s
17 10.062383 1 C py 35 -10.062383 2 C py
143 -10.062383 8 C py 161 10.062383 9 C py
Vector 66 Occ=0.000000D+00 E= 2.188120D-01 Symmetry=b2u
MO Center= -6.4D-12, 4.8D-13, 2.5D-17, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.253870 3 C s 105 17.253870 6 C s
123 -17.253870 7 C s 177 -17.253870 10 C s
71 5.641046 4 C py 89 5.641046 5 C py
53 4.386150 3 C py 107 4.386150 6 C py
125 4.386150 7 C py 179 4.386150 10 C py
Vector 67 Occ=0.000000D+00 E= 2.233508D-01 Symmetry=b3u
MO Center= 1.1D-12, 4.7D-12, -5.8D-17, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 22.743987 1 C s 33 -22.743987 2 C s
141 22.743987 8 C s 159 -22.743987 9 C s
69 22.041250 4 C s 87 -22.041250 5 C s
70 14.582384 4 C px 88 14.582384 5 C px
51 12.306630 3 C s 105 -12.306630 6 C s
Vector 68 Occ=0.000000D+00 E= 2.252508D-01 Symmetry=b1g
MO Center= -1.6D-12, -6.3D-14, -3.2D-16, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 29.917263 4 C py 89 -29.917263 5 C py
16 -24.743034 1 C px 34 -24.743034 2 C px
142 24.743034 8 C px 160 24.743034 9 C px
53 22.411819 3 C py 107 -22.411819 6 C py
125 -22.411819 7 C py 179 22.411819 10 C py
Vector 69 Occ=0.000000D+00 E= 2.264793D-01 Symmetry=ag
MO Center= -5.7D-12, -4.6D-13, 7.9D-16, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 20.060089 4 C s 87 20.060089 5 C s
51 -7.082027 3 C s 105 -7.082027 6 C s
123 -7.082027 7 C s 177 -7.082027 10 C s
53 -4.406908 3 C py 107 -4.406908 6 C py
125 4.406908 7 C py 179 4.406908 10 C py
Vector 70 Occ=0.000000D+00 E= 2.326187D-01 Symmetry=ag
MO Center= 5.1D-13, 7.2D-13, -1.3D-15, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 19.581032 4 C s 87 19.581032 5 C s
51 -16.319745 3 C s 105 -16.319745 6 C s
123 -16.319745 7 C s 177 -16.319745 10 C s
15 6.569262 1 C s 33 6.569262 2 C s
141 6.569262 8 C s 159 6.569262 9 C s
Vector 71 Occ=0.000000D+00 E= 2.374311D-01 Symmetry=au
MO Center= -1.4D-15, 8.5D-14, -3.5D-15, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 4.202775 1 C pz 36 -4.202775 2 C pz
144 -4.202775 8 C pz 162 4.202775 9 C pz
54 3.690610 3 C pz 108 -3.690610 6 C pz
126 3.690610 7 C pz 180 -3.690610 10 C pz
9 -0.399978 1 C pz 27 0.399978 2 C pz
Vector 72 Occ=0.000000D+00 E= 2.502639D-01 Symmetry=b2g
MO Center= 2.6D-14, -2.7D-15, -1.1D-16, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.054811 4 C pz 90 -12.054811 5 C pz
54 -4.182087 3 C pz 108 4.182087 6 C pz
126 4.182087 7 C pz 180 -4.182087 10 C pz
18 -1.829133 1 C pz 36 1.829133 2 C pz
144 -1.829133 8 C pz 162 1.829133 9 C pz
Vector 73 Occ=0.000000D+00 E= 2.588539D-01 Symmetry=b2u
MO Center= 5.8D-13, 1.9D-11, -1.3D-16, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.968314 3 C s 105 13.968314 6 C s
123 -13.968314 7 C s 177 -13.968314 10 C s
71 10.865906 4 C py 89 10.865906 5 C py
53 5.064337 3 C py 107 5.064337 6 C py
125 5.064337 7 C py 179 5.064337 10 C py
Vector 74 Occ=0.000000D+00 E= 2.614815D-01 Symmetry=b1g
MO Center= -1.4D-11, 4.6D-13, 2.1D-15, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 37.005128 4 C py 89 -37.005128 5 C py
53 22.024127 3 C py 107 -22.024127 6 C py
125 -22.024127 7 C py 179 22.024127 10 C py
16 -17.349804 1 C px 34 -17.349804 2 C px
142 17.349804 8 C px 160 17.349804 9 C px
Vector 75 Occ=0.000000D+00 E= 2.629497D-01 Symmetry=b2g
MO Center= 3.2D-15, -8.7D-14, -6.7D-16, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.260779 4 C pz 90 -2.260779 5 C pz
18 -1.483536 1 C pz 36 1.483536 2 C pz
144 -1.483536 8 C pz 162 1.483536 9 C pz
54 -1.454034 3 C pz 108 1.454034 6 C pz
126 1.454034 7 C pz 180 -1.454034 10 C pz
Vector 76 Occ=0.000000D+00 E= 2.755246D-01 Symmetry=b3u
MO Center= 1.6D-11, 2.5D-11, -4.5D-17, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 34.587550 4 C px 88 34.587550 5 C px
16 -23.454948 1 C px 34 -23.454948 2 C px
142 -23.454948 8 C px 160 -23.454948 9 C px
53 22.782066 3 C py 107 -22.782066 6 C py
125 22.782066 7 C py 179 -22.782066 10 C py
Vector 77 Occ=0.000000D+00 E= 2.777267D-01 Symmetry=ag
MO Center= 2.2D-11, -1.7D-11, 5.1D-16, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 37.081706 4 C s 87 37.081706 5 C s
51 -16.923616 3 C s 105 -16.923616 6 C s
123 -16.923616 7 C s 177 -16.923616 10 C s
70 -8.471550 4 C px 88 8.471550 5 C px
53 -5.789867 3 C py 107 -5.789867 6 C py
Vector 78 Occ=0.000000D+00 E= 2.904747D-01 Symmetry=b2u
MO Center= 1.2D-13, 3.1D-13, -9.8D-17, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 5.875258 4 C py 89 5.875258 5 C py
53 -4.603976 3 C py 107 -4.603976 6 C py
125 -4.603976 7 C py 179 -4.603976 10 C py
16 -2.591922 1 C px 34 2.591922 2 C px
142 2.591922 8 C px 160 -2.591922 9 C px
Vector 79 Occ=0.000000D+00 E= 3.017248D-01 Symmetry=b3u
MO Center= -2.4D-11, -7.9D-10, 1.9D-16, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 86.612600 4 C px 88 86.612600 5 C px
53 47.588307 3 C py 107 -47.588307 6 C py
125 47.588307 7 C py 179 -47.588307 10 C py
16 -39.564093 1 C px 34 -39.564093 2 C px
142 -39.564093 8 C px 160 -39.564093 9 C px
Vector 80 Occ=0.000000D+00 E= 3.084977D-01 Symmetry=b1g
MO Center= -1.9D-11, 6.2D-10, 2.1D-16, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 33.882670 3 C py 71 33.718315 4 C py
89 -33.718315 5 C py 107 -33.882670 6 C py
125 -33.882670 7 C py 179 33.882670 10 C py
16 -28.593816 1 C px 34 -28.593816 2 C px
142 28.593816 8 C px 160 28.593816 9 C px
Vector 81 Occ=0.000000D+00 E= 3.241852D-01 Symmetry=b2u
MO Center= -1.9D-11, 1.6D-11, 1.1D-16, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 29.300086 3 C s 105 29.300086 6 C s
123 -29.300086 7 C s 177 -29.300086 10 C s
15 -17.563040 1 C s 33 -17.563040 2 C s
141 17.563040 8 C s 159 17.563040 9 C s
52 9.083133 3 C px 106 -9.083133 6 C px
Vector 82 Occ=0.000000D+00 E= 3.328227D-01 Symmetry=b1g
MO Center= 3.5D-11, 3.2D-11, -1.5D-16, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 18.242647 4 C py 89 -18.242647 5 C py
51 13.809508 3 C s 105 -13.809508 6 C s
123 13.809508 7 C s 177 -13.809508 10 C s
15 -13.147693 1 C s 33 13.147693 2 C s
141 13.147693 8 C s 159 -13.147693 9 C s
Vector 83 Occ=0.000000D+00 E= 3.378868D-01 Symmetry=b3u
MO Center= 1.3D-12, 1.7D-12, -1.6D-15, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 6.931915 4 C s 87 -6.931915 5 C s
15 5.220393 1 C s 33 -5.220393 2 C s
141 5.220393 8 C s 159 -5.220393 9 C s
17 3.901091 1 C py 35 -3.901091 2 C py
143 -3.901091 8 C py 161 3.901091 9 C py
Vector 84 Occ=0.000000D+00 E= 3.450381D-01 Symmetry=ag
MO Center= -5.7D-13, 6.0D-12, -1.2D-16, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 3.924518 4 C s 87 3.924518 5 C s
15 -2.049786 1 C s 33 -2.049786 2 C s
141 -2.049786 8 C s 159 -2.049786 9 C s
39 -1.770730 3 C s 93 -1.770730 6 C s
111 -1.770730 7 C s 165 -1.770730 10 C s
Vector 85 Occ=0.000000D+00 E= 3.541512D-01 Symmetry=b1g
MO Center= -1.4D-12, 1.1D-10, 6.6D-16, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 54.039813 3 C py 107 -54.039813 6 C py
125 -54.039813 7 C py 179 54.039813 10 C py
16 -42.544442 1 C px 34 -42.544442 2 C px
71 42.492643 4 C py 89 -42.492643 5 C py
142 42.544442 8 C px 160 42.544442 9 C px
Vector 86 Occ=0.000000D+00 E= 3.615928D-01 Symmetry=b3u
MO Center= -4.3D-12, -9.4D-13, 1.4D-16, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 26.695494 4 C s 87 -26.695494 5 C s
15 26.097252 1 C s 33 -26.097252 2 C s
141 26.097252 8 C s 159 -26.097252 9 C s
51 11.263676 3 C s 105 -11.263676 6 C s
123 -11.263676 7 C s 177 11.263676 10 C s
Vector 87 Occ=0.000000D+00 E= 3.663994D-01 Symmetry=ag
MO Center= -4.5D-12, -4.6D-11, 4.7D-17, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 34.415636 3 C s 105 34.415636 6 C s
123 34.415636 7 C s 177 34.415636 10 C s
69 -33.679894 4 C s 87 -33.679894 5 C s
15 -17.648609 1 C s 33 -17.648609 2 C s
141 -17.648609 8 C s 159 -17.648609 9 C s
Vector 88 Occ=0.000000D+00 E= 3.902465D-01 Symmetry=b1g
MO Center= 9.1D-13, -1.7D-12, -3.3D-16, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 16.921463 3 C py 107 -16.921463 6 C py
125 -16.921463 7 C py 179 16.921463 10 C py
16 -9.607313 1 C px 34 -9.607313 2 C px
142 9.607313 8 C px 160 9.607313 9 C px
71 5.914132 4 C py 89 -5.914132 5 C py
Vector 89 Occ=0.000000D+00 E= 3.906030D-01 Symmetry=b3u
MO Center= -1.5D-11, 2.3D-11, 1.9D-17, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 39.590762 1 C s 33 -39.590762 2 C s
141 39.590762 8 C s 159 -39.590762 9 C s
69 27.359823 4 C s 87 -27.359823 5 C s
70 19.136906 4 C px 88 19.136906 5 C px
16 -15.412873 1 C px 34 -15.412873 2 C px
Vector 90 Occ=0.000000D+00 E= 4.037138D-01 Symmetry=ag
MO Center= 1.9D-11, 4.8D-13, 8.1D-17, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 14.884157 4 C s 87 14.884157 5 C s
51 -5.823130 3 C s 105 -5.823130 6 C s
123 -5.823130 7 C s 177 -5.823130 10 C s
57 -5.280561 4 C s 75 -5.280561 5 C s
44 2.413007 3 C py 98 2.413007 6 C py
Vector 91 Occ=0.000000D+00 E= 4.151972D-01 Symmetry=b2u
MO Center= 8.3D-12, 1.8D-11, 4.6D-16, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 27.924696 3 C s 105 27.924696 6 C s
123 -27.924696 7 C s 177 -27.924696 10 C s
15 -17.957319 1 C s 33 -17.957319 2 C s
141 17.957319 8 C s 159 17.957319 9 C s
52 8.046935 3 C px 106 -8.046935 6 C px
Vector 92 Occ=0.000000D+00 E= 4.422207D-01 Symmetry=b2u
MO Center= -8.0D-13, 3.9D-13, -4.4D-17, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.532135 3 C s 105 5.532135 6 C s
123 -5.532135 7 C s 177 -5.532135 10 C s
52 4.069424 3 C px 106 -4.069424 6 C px
124 4.069424 7 C px 178 -4.069424 10 C px
71 3.561278 4 C py 89 3.561278 5 C py
Vector 93 Occ=0.000000D+00 E= 5.479422D-01 Symmetry=b3u
MO Center= -1.8D-12, 2.1D-12, 6.9D-16, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.045746 1 C s 33 -10.045746 2 C s
141 10.045746 8 C s 159 -10.045746 9 C s
69 9.457768 4 C s 87 -9.457768 5 C s
57 -7.153277 4 C s 75 7.153277 5 C s
3 4.521541 1 C s 21 -4.521541 2 C s
Vector 94 Occ=0.000000D+00 E= 5.655611D-01 Symmetry=b1g
MO Center= -6.8D-13, -2.7D-12, -5.2D-17, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.766104 3 C s 93 -5.766104 6 C s
111 5.766104 7 C s 165 -5.766104 10 C s
3 3.865031 1 C s 21 -3.865031 2 C s
129 -3.865031 8 C s 147 3.865031 9 C s
71 3.008832 4 C py 89 -3.008832 5 C py
Vector 95 Occ=0.000000D+00 E= 5.693894D-01 Symmetry=ag
MO Center= 6.8D-13, 1.2D-13, 3.0D-17, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.031809 4 C px 88 -2.031809 5 C px
57 -1.525674 4 C s 75 -1.525674 5 C s
44 0.787556 3 C py 98 0.787556 6 C py
116 -0.787556 7 C py 170 -0.787556 10 C py
39 0.757125 3 C s 93 0.757125 6 C s
Vector 96 Occ=0.000000D+00 E= 5.959377D-01 Symmetry=b2u
MO Center= 1.4D-13, -6.4D-14, -1.4D-17, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.087887 3 C s 105 7.087887 6 C s
123 -7.087887 7 C s 177 -7.087887 10 C s
15 -3.169559 1 C s 33 -3.169559 2 C s
141 3.169559 8 C s 159 3.169559 9 C s
52 2.162821 3 C px 106 -2.162821 6 C px
Vector 97 Occ=0.000000D+00 E= 6.054787D-01 Symmetry=b3u
MO Center= -1.8D-13, 7.7D-13, 1.3D-16, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 17.075640 4 C px 88 17.075640 5 C px
53 11.822590 3 C py 107 -11.822590 6 C py
125 11.822590 7 C py 179 -11.822590 10 C py
69 -9.122798 4 C s 87 9.122798 5 C s
16 -8.439350 1 C px 34 -8.439350 2 C px
Vector 98 Occ=0.000000D+00 E= 6.201685D-01 Symmetry=b1g
MO Center= 2.3D-13, -3.9D-12, 5.0D-17, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 18.322230 3 C py 107 -18.322230 6 C py
125 -18.322230 7 C py 179 18.322230 10 C py
16 -14.010340 1 C px 34 -14.010340 2 C px
142 14.010340 8 C px 160 14.010340 9 C px
39 -8.417459 3 C s 93 8.417459 6 C s
Vector 99 Occ=0.000000D+00 E= 6.326911D-01 Symmetry=ag
MO Center= -9.1D-13, 7.7D-13, 1.6D-16, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 9.612000 4 C s 87 9.612000 5 C s
51 -5.592239 3 C s 105 -5.592239 6 C s
123 -5.592239 7 C s 177 -5.592239 10 C s
52 -1.896287 3 C px 106 1.896287 6 C px
124 1.896287 7 C px 178 -1.896287 10 C px
Vector 100 Occ=0.000000D+00 E= 6.812521D-01 Symmetry=b1u
MO Center= 3.0D-16, -1.2D-16, -7.3D-17, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.415240 3 C pz 99 0.415240 6 C pz
117 0.415240 7 C pz 171 0.415240 10 C pz
42 -0.358273 3 C pz 96 -0.358273 6 C pz
114 -0.358273 7 C pz 168 -0.358273 10 C pz
60 -0.331903 4 C pz 78 -0.331903 5 C pz
Vector 101 Occ=0.000000D+00 E= 6.996267D-01 Symmetry=b3g
MO Center= 1.7D-15, -2.2D-14, -3.7D-16, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.503316 1 C pz 27 0.503316 2 C pz
135 -0.503316 8 C pz 153 -0.503316 9 C pz
6 -0.443329 1 C pz 24 -0.443329 2 C pz
132 0.443329 8 C pz 150 0.443329 9 C pz
45 0.351000 3 C pz 99 0.351000 6 C pz
Vector 102 Occ=0.000000D+00 E= 7.004509D-01 Symmetry=b3u
MO Center= -8.7D-13, -4.6D-14, 1.4D-17, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 19.972678 4 C px 88 19.972678 5 C px
16 -12.406773 1 C px 34 -12.406773 2 C px
142 -12.406773 8 C px 160 -12.406773 9 C px
15 11.257919 1 C s 33 -11.257919 2 C s
141 11.257919 8 C s 159 -11.257919 9 C s
Vector 103 Occ=0.000000D+00 E= 7.305230D-01 Symmetry=ag
MO Center= 6.4D-13, 5.7D-13, -1.5D-16, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 16.923539 4 C s 87 16.923539 5 C s
51 -7.068081 3 C s 105 -7.068081 6 C s
123 -7.068081 7 C s 177 -7.068081 10 C s
53 -3.646631 3 C py 107 -3.646631 6 C py
125 3.646631 7 C py 179 3.646631 10 C py
Vector 104 Occ=0.000000D+00 E= 7.317832D-01 Symmetry=b2g
MO Center= -1.3D-13, 3.3D-14, -3.6D-16, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.591057 4 C pz 90 -1.591057 5 C pz
45 -0.970468 3 C pz 99 0.970468 6 C pz
117 0.970468 7 C pz 171 -0.970468 10 C pz
63 0.507558 4 C pz 81 -0.507558 5 C pz
42 0.504732 3 C pz 96 -0.504732 6 C pz
Vector 105 Occ=0.000000D+00 E= 7.341974D-01 Symmetry=b1u
MO Center= 1.2D-13, 1.8D-14, 4.7D-17, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.810878 3 C pz 99 0.810878 6 C pz
117 0.810878 7 C pz 171 0.810878 10 C pz
9 -0.689573 1 C pz 27 -0.689573 2 C pz
135 -0.689573 8 C pz 153 -0.689573 9 C pz
54 -0.666641 3 C pz 108 -0.666641 6 C pz
Vector 106 Occ=0.000000D+00 E= 7.551465D-01 Symmetry=au
MO Center= 1.5D-15, -9.3D-14, -2.7D-16, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.902026 1 C pz 27 -0.902026 2 C pz
135 -0.902026 8 C pz 153 0.902026 9 C pz
18 -0.656344 1 C pz 36 0.656344 2 C pz
144 0.656344 8 C pz 162 -0.656344 9 C pz
6 -0.453870 1 C pz 24 0.453870 2 C pz
Vector 107 Occ=0.000000D+00 E= 7.614657D-01 Symmetry=b2u
MO Center= -1.0D-12, 7.8D-13, 5.2D-16, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 22.714351 3 C s 105 22.714351 6 C s
123 -22.714351 7 C s 177 -22.714351 10 C s
15 -12.549053 1 C s 33 -12.549053 2 C s
141 12.549053 8 C s 159 12.549053 9 C s
71 7.835184 4 C py 89 7.835184 5 C py
Vector 108 Occ=0.000000D+00 E= 7.713920D-01 Symmetry=ag
MO Center= 1.4D-12, 1.6D-12, -8.9D-17, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 24.807449 4 C s 87 24.807449 5 C s
51 -20.983995 3 C s 105 -20.983995 6 C s
123 -20.983995 7 C s 177 -20.983995 10 C s
15 8.468948 1 C s 33 8.468948 2 C s
141 8.468948 8 C s 159 8.468948 9 C s
Vector 109 Occ=0.000000D+00 E= 7.750012D-01 Symmetry=b2g
MO Center= 1.2D-15, 3.2D-14, -4.1D-17, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.270504 1 C pz 27 -1.270504 2 C pz
135 1.270504 8 C pz 153 -1.270504 9 C pz
18 -1.220895 1 C pz 36 1.220895 2 C pz
144 -1.220895 8 C pz 162 1.220895 9 C pz
72 -0.829117 4 C pz 90 0.829117 5 C pz
Vector 110 Occ=0.000000D+00 E= 7.922466D-01 Symmetry=b3g
MO Center= -3.3D-14, -3.8D-13, -2.3D-15, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 -1.014306 3 C pz 108 -1.014306 6 C pz
126 1.014306 7 C pz 180 1.014306 10 C pz
45 0.932545 3 C pz 99 0.932545 6 C pz
117 -0.932545 7 C pz 171 -0.932545 10 C pz
18 0.617039 1 C pz 36 0.617039 2 C pz
Vector 111 Occ=0.000000D+00 E= 7.928889D-01 Symmetry=b1u
MO Center= 7.5D-15, 3.9D-13, 1.8D-18, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.222600 4 C pz 81 1.222600 5 C pz
72 -1.209031 4 C pz 90 -1.209031 5 C pz
60 -0.693321 4 C pz 78 -0.693321 5 C pz
54 0.654275 3 C pz 108 0.654275 6 C pz
126 0.654275 7 C pz 180 0.654275 10 C pz
Vector 112 Occ=0.000000D+00 E= 7.983360D-01 Symmetry=b3u
MO Center= -4.1D-12, -4.7D-14, 7.2D-16, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 15.400154 4 C px 88 15.400154 5 C px
51 8.152852 3 C s 105 -8.152852 6 C s
123 -8.152852 7 C s 177 8.152852 10 C s
57 5.711300 4 C s 75 -5.711300 5 C s
69 5.248824 4 C s 87 -5.248824 5 C s
Vector 113 Occ=0.000000D+00 E= 8.121104D-01 Symmetry=b2u
MO Center= -3.9D-13, -7.8D-13, -3.7D-16, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.801362 1 C s 33 6.801362 2 C s
141 -6.801362 8 C s 159 -6.801362 9 C s
53 5.568121 3 C py 107 5.568121 6 C py
125 5.568121 7 C py 179 5.568121 10 C py
71 4.219068 4 C py 89 4.219068 5 C py
Vector 114 Occ=0.000000D+00 E= 8.149416D-01 Symmetry=b3u
MO Center= 4.0D-12, 3.1D-11, -1.6D-15, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 19.747140 1 C s 33 -19.747140 2 C s
141 19.747140 8 C s 159 -19.747140 9 C s
69 17.977584 4 C s 87 -17.977584 5 C s
70 12.872199 4 C px 88 12.872199 5 C px
51 9.421871 3 C s 105 -9.421871 6 C s
Vector 115 Occ=0.000000D+00 E= 8.228268D-01 Symmetry=b1g
MO Center= -1.8D-13, -1.1D-11, 2.9D-17, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 15.002029 4 C py 89 -15.002029 5 C py
15 -9.970410 1 C s 33 9.970410 2 C s
141 9.970410 8 C s 159 -9.970410 9 C s
53 8.880951 3 C py 107 -8.880951 6 C py
125 -8.880951 7 C py 179 8.880951 10 C py
Vector 116 Occ=0.000000D+00 E= 8.389744D-01 Symmetry=b1g
MO Center= 1.5D-12, 6.2D-11, 4.9D-15, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 19.039139 4 C py 89 -19.039139 5 C py
53 10.623930 3 C py 107 -10.623930 6 C py
125 -10.623930 7 C py 179 10.623930 10 C py
16 -7.460356 1 C px 34 -7.460356 2 C px
142 7.460356 8 C px 160 7.460356 9 C px
Vector 117 Occ=0.000000D+00 E= 8.397939D-01 Symmetry=b3u
MO Center= 6.7D-13, -6.2D-11, 3.9D-16, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 7.594789 1 C s 33 -7.594789 2 C s
141 7.594789 8 C s 159 -7.594789 9 C s
69 3.386148 4 C s 87 -3.386148 5 C s
3 -2.876227 1 C s 21 2.876227 2 C s
129 -2.876227 8 C s 147 2.876227 9 C s
Vector 118 Occ=0.000000D+00 E= 8.417672D-01 Symmetry=au
MO Center= 2.6D-14, 3.1D-14, -6.4D-15, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.823669 1 C pz 36 -1.823669 2 C pz
144 -1.823669 8 C pz 162 1.823669 9 C pz
54 1.718860 3 C pz 108 -1.718860 6 C pz
126 1.718860 7 C pz 180 -1.718860 10 C pz
45 -1.101501 3 C pz 99 1.101501 6 C pz
Vector 119 Occ=0.000000D+00 E= 8.434695D-01 Symmetry=ag
MO Center= -3.2D-12, 5.7D-12, 2.2D-16, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 6.674561 4 C s 75 6.674561 5 C s
69 5.373264 4 C s 87 5.373264 5 C s
70 -5.194568 4 C px 88 5.194568 5 C px
39 -3.518569 3 C s 93 -3.518569 6 C s
111 -3.518569 7 C s 165 -3.518569 10 C s
Vector 120 Occ=0.000000D+00 E= 8.456389D-01 Symmetry=b2u
MO Center= -1.5D-12, -5.0D-12, 1.8D-15, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.809533 3 C s 93 5.809533 6 C s
111 -5.809533 7 C s 165 -5.809533 10 C s
71 4.261538 4 C py 89 4.261538 5 C py
3 -4.055339 1 C s 21 -4.055339 2 C s
129 4.055339 8 C s 147 4.055339 9 C s
Vector 121 Occ=0.000000D+00 E= 8.596109D-01 Symmetry=ag
MO Center= -3.4D-12, -3.2D-12, 1.8D-17, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 11.744754 4 C s 87 11.744754 5 C s
15 -3.933120 1 C s 33 -3.933120 2 C s
141 -3.933120 8 C s 159 -3.933120 9 C s
3 3.073832 1 C s 21 3.073832 2 C s
129 3.073832 8 C s 147 3.073832 9 C s
Vector 122 Occ=0.000000D+00 E= 8.614795D-01 Symmetry=b1g
MO Center= -1.2D-13, -3.7D-12, 2.1D-15, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 16.608153 4 C py 89 -16.608153 5 C py
53 13.924612 3 C py 107 -13.924612 6 C py
125 -13.924612 7 C py 179 13.924612 10 C py
16 -11.497132 1 C px 34 -11.497132 2 C px
142 11.497132 8 C px 160 11.497132 9 C px
Vector 123 Occ=0.000000D+00 E= 8.789611D-01 Symmetry=b3u
MO Center= 3.3D-10, -1.7D-12, 1.1D-14, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 5.418556 4 C s 75 -5.418556 5 C s
15 5.297689 1 C s 33 -5.297689 2 C s
141 5.297689 8 C s 159 -5.297689 9 C s
16 -4.718434 1 C px 34 -4.718434 2 C px
142 -4.718434 8 C px 160 -4.718434 9 C px
Vector 124 Occ=0.000000D+00 E= 8.790421D-01 Symmetry=ag
MO Center= -3.3D-10, 4.0D-13, 2.2D-17, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -21.693845 4 C s 87 -21.693845 5 C s
51 20.767131 3 C s 105 20.767131 6 C s
123 20.767131 7 C s 177 20.767131 10 C s
15 -9.863805 1 C s 33 -9.863805 2 C s
141 -9.863805 8 C s 159 -9.863805 9 C s
Vector 125 Occ=0.000000D+00 E= 8.807361D-01 Symmetry=b2g
MO Center= 2.7D-15, -1.4D-15, -9.7D-15, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.031207 4 C pz 90 -5.031207 5 C pz
63 -2.440862 4 C pz 81 2.440862 5 C pz
54 -1.885707 3 C pz 108 1.885707 6 C pz
126 1.885707 7 C pz 180 -1.885707 10 C pz
18 -1.078493 1 C pz 36 1.078493 2 C pz
Vector 126 Occ=0.000000D+00 E= 8.884946D-01 Symmetry=b1g
MO Center= -6.1D-14, 5.5D-12, -3.7D-16, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 17.891210 4 C py 89 -17.891210 5 C py
15 -9.012676 1 C s 33 9.012676 2 C s
141 9.012676 8 C s 159 -9.012676 9 C s
51 7.767474 3 C s 105 -7.767474 6 C s
123 7.767474 7 C s 177 -7.767474 10 C s
Vector 127 Occ=0.000000D+00 E= 8.945105D-01 Symmetry=b2u
MO Center= -7.9D-14, -1.3D-13, 3.0D-16, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 5.408625 1 C s 33 5.408625 2 C s
141 -5.408625 8 C s 159 -5.408625 9 C s
71 3.893148 4 C py 89 3.893148 5 C py
17 2.546083 1 C py 35 2.546083 2 C py
143 2.546083 8 C py 161 2.546083 9 C py
Vector 128 Occ=0.000000D+00 E= 8.960938D-01 Symmetry=b3u
MO Center= 2.6D-12, -1.0D-11, -4.2D-16, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 23.220960 1 C s 33 -23.220960 2 C s
141 23.220960 8 C s 159 -23.220960 9 C s
69 20.391282 4 C s 87 -20.391282 5 C s
17 9.206901 1 C py 35 -9.206901 2 C py
143 -9.206901 8 C py 161 9.206901 9 C py
Vector 129 Occ=0.000000D+00 E= 9.033952D-01 Symmetry=b2u
MO Center= 7.0D-12, 2.2D-11, 3.1D-16, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 25.565134 3 C s 105 25.565134 6 C s
123 -25.565134 7 C s 177 -25.565134 10 C s
15 -12.868383 1 C s 33 -12.868383 2 C s
141 12.868383 8 C s 159 12.868383 9 C s
71 9.203975 4 C py 89 9.203975 5 C py
Vector 130 Occ=0.000000D+00 E= 9.091683D-01 Symmetry=ag
MO Center= 1.5D-12, -2.1D-11, -8.9D-18, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.649125 3 C s 105 6.649125 6 C s
123 6.649125 7 C s 177 6.649125 10 C s
69 -6.599876 4 C s 87 -6.599876 5 C s
15 -3.479596 1 C s 33 -3.479596 2 C s
141 -3.479596 8 C s 159 -3.479596 9 C s
Vector 131 Occ=0.000000D+00 E= 9.150036D-01 Symmetry=b1g
MO Center= -6.1D-12, -7.9D-13, 2.4D-16, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 14.374458 3 C py 107 -14.374458 6 C py
125 -14.374458 7 C py 179 14.374458 10 C py
16 -11.267469 1 C px 34 -11.267469 2 C px
142 11.267469 8 C px 160 11.267469 9 C px
39 -9.808618 3 C s 93 9.808618 6 C s
Vector 132 Occ=0.000000D+00 E= 9.383225D-01 Symmetry=b2u
MO Center= -9.7D-13, 2.7D-12, -7.1D-17, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.497636 3 C s 105 11.497636 6 C s
123 -11.497636 7 C s 177 -11.497636 10 C s
15 -6.300789 1 C s 33 -6.300789 2 C s
141 6.300789 8 C s 159 6.300789 9 C s
71 3.955865 4 C py 89 3.955865 5 C py
Vector 133 Occ=0.000000D+00 E= 9.839966D-01 Symmetry=b3u
MO Center= -3.3D-13, -1.6D-12, 2.4D-16, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 26.206670 4 C px 88 26.206670 5 C px
16 -12.712070 1 C px 34 -12.712070 2 C px
142 -12.712070 8 C px 160 -12.712070 9 C px
53 12.559521 3 C py 107 -12.559521 6 C py
125 12.559521 7 C py 179 -12.559521 10 C py
Vector 134 Occ=0.000000D+00 E= 9.895849D-01 Symmetry=b1g
MO Center= 2.0D-13, -3.0D-12, -5.3D-17, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 15.407028 4 C py 89 -15.407028 5 C py
53 13.283787 3 C py 107 -13.283787 6 C py
125 -13.283787 7 C py 179 13.283787 10 C py
16 -11.039035 1 C px 34 -11.039035 2 C px
142 11.039035 8 C px 160 11.039035 9 C px
Vector 135 Occ=0.000000D+00 E= 1.092418D+00 Symmetry=b3u
MO Center= 7.8D-14, -3.6D-13, -3.4D-17, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 10.000658 4 C px 88 10.000658 5 C px
53 7.217453 3 C py 107 -7.217453 6 C py
125 7.217453 7 C py 179 -7.217453 10 C py
69 -6.579760 4 C s 87 6.579760 5 C s
57 5.864963 4 C s 75 -5.864963 5 C s
Vector 136 Occ=0.000000D+00 E= 1.150215D+00 Symmetry=b2u
MO Center= 1.0D-14, 1.3D-13, 2.5D-17, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.849709 3 C s 93 2.849709 6 C s
111 -2.849709 7 C s 165 -2.849709 10 C s
62 2.386598 4 C py 71 2.397744 4 C py
80 2.386598 5 C py 89 2.397744 5 C py
3 -1.685378 1 C s 21 -1.685378 2 C s
Vector 137 Occ=0.000000D+00 E= 1.161022D+00 Symmetry=b1g
MO Center= -1.1D-13, -1.4D-13, 4.7D-18, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 7.002873 3 C py 107 -7.002873 6 C py
125 -7.002873 7 C py 179 7.002873 10 C py
71 6.413229 4 C py 89 -6.413229 5 C py
16 -5.850628 1 C px 34 -5.850628 2 C px
142 5.850628 8 C px 160 5.850628 9 C px
Vector 138 Occ=0.000000D+00 E= 1.192875D+00 Symmetry=ag
MO Center= 3.7D-13, -1.8D-13, -4.4D-18, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 9.345499 4 C s 75 9.345499 5 C s
39 -5.246559 3 C s 93 -5.246559 6 C s
111 -5.246559 7 C s 165 -5.246559 10 C s
69 4.832315 4 C s 87 4.832315 5 C s
51 -3.877405 3 C s 105 -3.877405 6 C s
Vector 139 Occ=0.000000D+00 E= 1.215179D+00 Symmetry=b3g
MO Center= -2.3D-13, 4.4D-13, 1.5D-17, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 0.218650 13 H pz 200 0.218650 14 H pz
205 -0.218650 15 H pz 220 -0.218650 18 H pz
65 0.196091 4 C d -1 83 0.196091 5 C d -1
49 0.193529 3 C d 1 103 -0.193529 6 C d 1
121 0.193529 7 C d 1 175 -0.193529 10 C d 1
Vector 140 Occ=0.000000D+00 E= 1.260640D+00 Symmetry=b1u
MO Center= -2.3D-13, 2.5D-14, 1.7D-17, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.253387 11 H pz 190 0.253387 12 H pz
210 0.253387 16 H pz 215 0.253387 17 H pz
11 -0.229220 1 C d -1 29 -0.229220 2 C d -1
137 0.229220 8 C d -1 155 0.229220 9 C d -1
67 0.179910 4 C d 1 85 -0.179910 5 C d 1
Vector 141 Occ=0.000000D+00 E= 1.292913D+00 Symmetry=b1u
MO Center= -1.8D-14, 4.4D-13, -3.3D-17, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.307854 4 C d 1 85 -0.307854 5 C d 1
13 0.260433 1 C d 1 31 -0.260433 2 C d 1
139 0.260433 8 C d 1 157 -0.260433 9 C d 1
47 0.183963 3 C d -1 101 0.183963 6 C d -1
119 -0.183963 7 C d -1 173 -0.183963 10 C d -1
Vector 142 Occ=0.000000D+00 E= 1.292985D+00 Symmetry=au
MO Center= 1.3D-13, 5.8D-13, 4.1D-17, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 0.289659 13 H pz 200 -0.289659 14 H pz
205 0.289659 15 H pz 220 -0.289659 18 H pz
49 0.232879 3 C d 1 103 0.232879 6 C d 1
121 -0.232879 7 C d 1 175 -0.232879 10 C d 1
65 0.159435 4 C d -1 83 -0.159435 5 C d -1
Vector 143 Occ=0.000000D+00 E= 1.319338D+00 Symmetry=b3g
MO Center= -2.8D-13, -4.8D-13, -3.4D-17, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.278629 4 C d -1 83 0.278629 5 C d -1
47 -0.244335 3 C d -1 101 -0.244335 6 C d -1
119 -0.244335 7 C d -1 173 -0.244335 10 C d -1
11 0.202446 1 C d -1 29 0.202446 2 C d -1
137 0.202446 8 C d -1 155 0.202446 9 C d -1
Vector 144 Occ=0.000000D+00 E= 1.322818D+00 Symmetry=ag
MO Center= -5.8D-13, -1.5D-12, -8.9D-17, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.957083 3 C px 97 -2.957083 6 C px
115 -2.957083 7 C px 169 2.957083 10 C px
61 -2.492162 4 C px 79 2.492162 5 C px
51 1.979224 3 C s 105 1.979224 6 C s
123 1.979224 7 C s 177 1.979224 10 C s
Vector 145 Occ=0.000000D+00 E= 1.323949D+00 Symmetry=b2g
MO Center= 1.5D-13, -3.8D-13, 1.2D-16, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.620733 4 C pz 90 -0.620733 5 C pz
185 -0.242027 11 H pz 190 0.242027 12 H pz
210 -0.242027 16 H pz 215 0.242027 17 H pz
54 -0.220482 3 C pz 108 0.220482 6 C pz
126 0.220482 7 C pz 180 -0.220482 10 C pz
Vector 146 Occ=0.000000D+00 E= 1.333656D+00 Symmetry=b3g
MO Center= 8.9D-14, -5.3D-14, -9.4D-17, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.270142 1 C d 1 31 -0.270142 2 C d 1
139 -0.270142 8 C d 1 157 0.270142 9 C d 1
185 -0.219810 11 H pz 190 -0.219810 12 H pz
210 0.219810 16 H pz 215 0.219810 17 H pz
195 0.207157 13 H pz 200 0.207157 14 H pz
Vector 147 Occ=0.000000D+00 E= 1.345732D+00 Symmetry=b2u
MO Center= 5.7D-14, 1.6D-12, 3.9D-17, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.879204 3 C s 93 5.879204 6 C s
111 -5.879204 7 C s 165 -5.879204 10 C s
62 4.940592 4 C py 80 4.940592 5 C py
43 4.795841 3 C px 97 -4.795841 6 C px
115 4.795841 7 C px 169 -4.795841 10 C px
Vector 148 Occ=0.000000D+00 E= 1.379901D+00 Symmetry=b1u
MO Center= 6.4D-14, -3.6D-13, 1.1D-16, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 -0.298272 13 H pz 200 -0.298272 14 H pz
205 -0.298272 15 H pz 220 -0.298272 18 H pz
67 0.275597 4 C d 1 85 -0.275597 5 C d 1
45 0.171106 3 C pz 99 0.171106 6 C pz
117 0.171106 7 C pz 171 0.171106 10 C pz
Vector 149 Occ=0.000000D+00 E= 1.385267D+00 Symmetry=au
MO Center= 2.7D-13, -1.7D-13, -4.2D-16, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.257225 3 C d -1 65 -0.258195 4 C d -1
83 0.258195 5 C d -1 101 -0.257225 6 C d -1
119 -0.257225 7 C d -1 173 0.257225 10 C d -1
185 -0.232725 11 H pz 190 0.232725 12 H pz
210 0.232725 16 H pz 215 -0.232725 17 H pz
Vector 150 Occ=0.000000D+00 E= 1.408838D+00 Symmetry=b1g
MO Center= 6.9D-15, 6.9D-13, 4.1D-16, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 5.792955 3 C py 107 -5.792955 6 C py
125 -5.792955 7 C py 179 5.792955 10 C py
62 -5.712562 4 C py 80 5.712562 5 C py
16 -4.606708 1 C px 34 -4.606708 2 C px
142 4.606708 8 C px 160 4.606708 9 C px
Vector 151 Occ=0.000000D+00 E= 1.421205D+00 Symmetry=b3u
MO Center= 1.2D-12, 8.5D-13, 9.8D-17, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 13.149412 4 C px 79 13.149412 5 C px
15 10.602858 1 C s 33 -10.602858 2 C s
69 10.570626 4 C s 87 -10.570626 5 C s
141 10.602858 8 C s 159 -10.602858 9 C s
39 6.850088 3 C s 93 -6.850088 6 C s
Vector 152 Occ=0.000000D+00 E= 1.601864D+00 Symmetry=b3u
MO Center= -9.9D-13, -1.5D-12, -2.8D-17, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 23.533420 4 C s 75 -23.533420 5 C s
3 -12.939781 1 C s 21 12.939781 2 C s
129 -12.939781 8 C s 147 12.939781 9 C s
39 -10.231516 3 C s 93 10.231516 6 C s
111 10.231516 7 C s 165 -10.231516 10 C s
Vector 153 Occ=0.000000D+00 E= 1.659150D+00 Symmetry=b1g
MO Center= -2.9D-13, -2.0D-13, -4.2D-17, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.630905 3 C s 93 -18.630905 6 C s
111 18.630905 7 C s 165 -18.630905 10 C s
62 18.128635 4 C py 80 -18.128635 5 C py
3 14.477392 1 C s 21 -14.477392 2 C s
129 -14.477392 8 C s 147 14.477392 9 C s
Vector 154 Occ=0.000000D+00 E= 1.710169D+00 Symmetry=ag
MO Center= 1.9D-13, 1.2D-12, 2.6D-17, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 4.873785 4 C s 87 4.873785 5 C s
51 -2.565185 3 C s 105 -2.565185 6 C s
123 -2.565185 7 C s 177 -2.565185 10 C s
70 -0.676172 4 C px 88 0.676172 5 C px
52 -0.624532 3 C px 106 0.624532 6 C px
Vector 155 Occ=0.000000D+00 E= 1.711996D+00 Symmetry=b2g
MO Center= -5.0D-14, -9.6D-14, 1.4D-16, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.283035 4 C pz 81 -1.283035 5 C pz
45 -0.860359 3 C pz 99 0.860359 6 C pz
117 0.860359 7 C pz 171 -0.860359 10 C pz
9 -0.713217 1 C pz 27 0.713217 2 C pz
135 -0.713217 8 C pz 153 0.713217 9 C pz
Vector 156 Occ=0.000000D+00 E= 1.720947D+00 Symmetry=b2u
MO Center= 3.3D-13, -3.6D-13, 1.0D-17, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.251221 3 C s 105 1.251221 6 C s
123 -1.251221 7 C s 177 -1.251221 10 C s
44 -0.843737 3 C py 98 -0.843737 6 C py
116 -0.843737 7 C py 170 -0.843737 10 C py
15 -0.741114 1 C s 33 -0.741114 2 C s
Vector 157 Occ=0.000000D+00 E= 1.754040D+00 Symmetry=ag
MO Center= 7.8D-14, -3.5D-13, 1.5D-17, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.934911 4 C s 87 1.934911 5 C s
51 -0.882980 3 C s 105 -0.882980 6 C s
123 -0.882980 7 C s 177 -0.882980 10 C s
39 0.700710 3 C s 93 0.700710 6 C s
111 0.700710 7 C s 165 0.700710 10 C s
Vector 158 Occ=0.000000D+00 E= 1.756851D+00 Symmetry=au
MO Center= 3.6D-14, 3.7D-13, -5.4D-17, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.689901 1 C pz 27 -0.689901 2 C pz
135 -0.689901 8 C pz 153 0.689901 9 C pz
18 -0.464949 1 C pz 36 0.464949 2 C pz
144 0.464949 8 C pz 162 -0.464949 9 C pz
45 0.448690 3 C pz 99 -0.448690 6 C pz
Vector 159 Occ=0.000000D+00 E= 1.780345D+00 Symmetry=b1u
MO Center= 6.7D-14, 9.0D-14, 8.1D-18, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.471264 3 C pz 99 0.471264 6 C pz
117 0.471264 7 C pz 171 0.471264 10 C pz
63 -0.414428 4 C pz 81 -0.414428 5 C pz
67 -0.388023 4 C d 1 85 0.388023 5 C d 1
195 -0.286762 13 H pz 200 -0.286762 14 H pz
Vector 160 Occ=0.000000D+00 E= 1.819125D+00 Symmetry=b2u
MO Center= -2.6D-12, 1.2D-11, 8.9D-17, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.424990 3 C s 105 3.424990 6 C s
123 -3.424990 7 C s 177 -3.424990 10 C s
15 -2.025599 1 C s 33 -2.025599 2 C s
141 2.025599 8 C s 159 2.025599 9 C s
71 1.506139 4 C py 89 1.506139 5 C py
Vector 161 Occ=0.000000D+00 E= 1.819468D+00 Symmetry=b2g
MO Center= 1.9D-14, -2.5D-13, 7.1D-18, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.674441 4 C pz 90 -0.674441 5 C pz
63 -0.529267 4 C pz 81 0.529267 5 C pz
9 -0.360267 1 C pz 27 0.360267 2 C pz
135 -0.360267 8 C pz 153 0.360267 9 C pz
47 0.353859 3 C d -1 101 -0.353859 6 C d -1
Vector 162 Occ=0.000000D+00 E= 1.821836D+00 Symmetry=b1g
MO Center= 1.4D-12, 1.2D-13, 4.3D-17, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 5.608740 4 C py 89 -5.608740 5 C py
3 4.421542 1 C s 21 -4.421542 2 C s
39 4.435859 3 C s 93 -4.435859 6 C s
111 4.435859 7 C s 129 -4.421542 8 C s
147 4.421542 9 C s 165 -4.435859 10 C s
Vector 163 Occ=0.000000D+00 E= 1.829979D+00 Symmetry=ag
MO Center= -2.0D-12, -1.4D-11, 7.3D-18, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 9.438540 4 C s 87 9.438540 5 C s
51 -5.359103 3 C s 105 -5.359103 6 C s
123 -5.359103 7 C s 177 -5.359103 10 C s
70 -2.192301 4 C px 88 2.192301 5 C px
57 1.525215 4 C s 75 1.525215 5 C s
Vector 164 Occ=0.000000D+00 E= 1.837007D+00 Symmetry=b2u
MO Center= -3.9D-14, 2.2D-12, 8.1D-18, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.667971 1 C s 33 2.667971 2 C s
141 -2.667971 8 C s 159 -2.667971 9 C s
51 -2.448838 3 C s 105 -2.448838 6 C s
123 2.448838 7 C s 177 2.448838 10 C s
39 2.116031 3 C s 93 2.116031 6 C s
Vector 165 Occ=0.000000D+00 E= 1.837470D+00 Symmetry=b3g
MO Center= -4.7D-14, -9.3D-14, -5.9D-17, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.403909 4 C d -1 83 0.403909 5 C d -1
45 0.368649 3 C pz 99 0.368649 6 C pz
117 -0.368649 7 C pz 171 -0.368649 10 C pz
195 -0.357060 13 H pz 200 -0.357060 14 H pz
205 0.357060 15 H pz 220 0.357060 18 H pz
Vector 166 Occ=0.000000D+00 E= 1.863024D+00 Symmetry=ag
MO Center= 2.8D-14, -7.3D-13, -6.8D-18, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.960558 3 C s 105 2.960558 6 C s
123 2.960558 7 C s 177 2.960558 10 C s
15 -2.418329 1 C s 33 -2.418329 2 C s
141 -2.418329 8 C s 159 -2.418329 9 C s
69 -1.049336 4 C s 87 -1.049336 5 C s
Vector 167 Occ=0.000000D+00 E= 1.876500D+00 Symmetry=b1g
MO Center= 2.6D-12, 5.8D-12, -8.0D-17, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.259045 3 C s 93 -6.259045 6 C s
111 6.259045 7 C s 165 -6.259045 10 C s
62 5.843172 4 C py 80 -5.843172 5 C py
71 4.661110 4 C py 89 -4.661110 5 C py
15 -2.259321 1 C s 33 2.259321 2 C s
Vector 168 Occ=0.000000D+00 E= 1.880444D+00 Symmetry=b3u
MO Center= 9.6D-13, -7.2D-12, -1.1D-16, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 8.945461 4 C px 88 8.945461 5 C px
15 5.542010 1 C s 33 -5.542010 2 C s
141 5.542010 8 C s 159 -5.542010 9 C s
69 4.815109 4 C s 87 -4.815109 5 C s
57 -4.195157 4 C s 75 4.195157 5 C s
Vector 169 Occ=0.000000D+00 E= 1.883423D+00 Symmetry=b3u
MO Center= 9.0D-13, 2.3D-12, -1.1D-17, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.413612 1 C s 33 -2.413612 2 C s
141 2.413612 8 C s 159 -2.413612 9 C s
51 -1.509045 3 C s 105 1.509045 6 C s
123 1.509045 7 C s 177 -1.509045 10 C s
16 -1.432780 1 C px 34 -1.432780 2 C px
Vector 170 Occ=0.000000D+00 E= 1.897690D+00 Symmetry=b2u
MO Center= -8.3D-13, 5.4D-13, 4.7D-17, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 2.814710 1 C s 21 2.814710 2 C s
129 -2.814710 8 C s 147 -2.814710 9 C s
39 -2.214978 3 C s 93 -2.214978 6 C s
111 2.214978 7 C s 165 2.214978 10 C s
44 1.748971 3 C py 98 1.748971 6 C py
Vector 171 Occ=0.000000D+00 E= 1.972774D+00 Symmetry=au
MO Center= -6.5D-13, 6.0D-14, 8.8D-17, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 0.362866 13 H pz 200 -0.362866 14 H pz
205 0.362866 15 H pz 220 -0.362866 18 H pz
49 -0.265880 3 C d 1 103 -0.265880 6 C d 1
121 0.265880 7 C d 1 175 0.265880 10 C d 1
65 -0.255551 4 C d -1 83 0.255551 5 C d -1
Vector 172 Occ=0.000000D+00 E= 1.983245D+00 Symmetry=b3g
MO Center= 6.2D-13, 1.2D-11, -6.8D-17, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.407774 11 H pz 190 0.407774 12 H pz
210 -0.407774 16 H pz 215 -0.407774 17 H pz
11 0.270229 1 C d -1 29 0.270229 2 C d -1
137 0.270229 8 C d -1 155 0.270229 9 C d -1
13 0.219678 1 C d 1 31 -0.219678 2 C d 1
Vector 173 Occ=0.000000D+00 E= 1.985547D+00 Symmetry=b1u
MO Center= -1.4D-13, -1.2D-11, -1.7D-17, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.395291 11 H pz 190 0.395291 12 H pz
210 0.395291 16 H pz 215 0.395291 17 H pz
11 0.288529 1 C d -1 29 0.288529 2 C d -1
137 -0.288529 8 C d -1 155 -0.288529 9 C d -1
195 0.225682 13 H pz 200 0.225682 14 H pz
Vector 174 Occ=0.000000D+00 E= 1.994391D+00 Symmetry=ag
MO Center= 1.7D-17, -9.4D-14, 2.7D-17, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 4.642317 4 C s 75 4.642317 5 C s
69 -2.919483 4 C s 87 -2.919483 5 C s
61 -2.626821 4 C px 79 2.626821 5 C px
44 -2.214610 3 C py 98 -2.214610 6 C py
116 2.214610 7 C py 170 2.214610 10 C py
Vector 175 Occ=0.000000D+00 E= 2.000083D+00 Symmetry=b3u
MO Center= 5.2D-13, -1.1D-12, 1.1D-17, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 7.654933 1 C s 33 -7.654933 2 C s
69 7.663998 4 C s 87 -7.663998 5 C s
141 7.654933 8 C s 159 -7.654933 9 C s
57 -3.342685 4 C s 75 3.342685 5 C s
17 2.828931 1 C py 35 -2.828931 2 C py
Vector 176 Occ=0.000000D+00 E= 2.057721D+00 Symmetry=ag
MO Center= -4.9D-13, -4.3D-13, 6.3D-18, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 9.790116 4 C s 87 9.790116 5 C s
51 -8.052274 3 C s 105 -8.052274 6 C s
123 -8.052274 7 C s 177 -8.052274 10 C s
15 3.152914 1 C s 33 3.152914 2 C s
141 3.152914 8 C s 159 3.152914 9 C s
Vector 177 Occ=0.000000D+00 E= 2.077511D+00 Symmetry=b2g
MO Center= -7.4D-15, -6.3D-14, 1.5D-17, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.937425 4 C pz 90 -0.937425 5 C pz
49 -0.386878 3 C d 1 103 -0.386878 6 C d 1
121 -0.386878 7 C d 1 175 -0.386878 10 C d 1
195 0.350703 13 H pz 200 -0.350703 14 H pz
205 -0.350703 15 H pz 220 0.350703 18 H pz
Vector 178 Occ=0.000000D+00 E= 2.114579D+00 Symmetry=b2u
MO Center= -4.6D-12, 1.1D-12, 1.9D-18, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.973504 3 C s 105 10.973504 6 C s
123 -10.973504 7 C s 177 -10.973504 10 C s
15 -5.673000 1 C s 33 -5.673000 2 C s
141 5.673000 8 C s 159 5.673000 9 C s
71 4.452751 4 C py 89 4.452751 5 C py
Vector 179 Occ=0.000000D+00 E= 2.150213D+00 Symmetry=b1g
MO Center= 3.2D-12, -2.6D-13, -1.4D-17, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 5.941454 4 C py 80 -5.941454 5 C py
71 4.821573 4 C py 89 -4.821573 5 C py
44 3.450604 3 C py 51 3.435700 3 C s
98 -3.450604 6 C py 105 -3.435700 6 C s
116 -3.450604 7 C py 123 3.435700 7 C s
Vector 180 Occ=0.000000D+00 E= 2.178687D+00 Symmetry=b3u
MO Center= 3.8D-13, -8.1D-14, -2.0D-17, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 16.544874 4 C px 88 16.544874 5 C px
53 9.044081 3 C py 107 -9.044081 6 C py
125 9.044081 7 C py 179 -9.044081 10 C py
16 -8.671335 1 C px 34 -8.671335 2 C px
142 -8.671335 8 C px 160 -8.671335 9 C px
Vector 181 Occ=0.000000D+00 E= 2.187174D+00 Symmetry=b1g
MO Center= 1.0D-12, -2.0D-13, 2.4D-18, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 5.962910 3 C py 107 -5.962910 6 C py
125 -5.962910 7 C py 179 5.962910 10 C py
16 -4.400297 1 C px 34 -4.400297 2 C px
142 4.400297 8 C px 160 4.400297 9 C px
17 -2.259919 1 C py 35 2.259919 2 C py
Vector 182 Occ=0.000000D+00 E= 2.188212D+00 Symmetry=b2u
MO Center= -5.2D-14, -2.1D-12, -2.1D-17, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.514005 3 C s 105 5.514005 6 C s
123 -5.514005 7 C s 177 -5.514005 10 C s
15 -3.530821 1 C s 33 -3.530821 2 C s
141 3.530821 8 C s 159 3.530821 9 C s
52 2.350899 3 C px 106 -2.350899 6 C px
Vector 183 Occ=0.000000D+00 E= 2.203821D+00 Symmetry=b1u
MO Center= 9.3D-14, 6.5D-14, 1.3D-15, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -0.352662 3 C d 1 103 0.352662 6 C d 1
121 0.352662 7 C d 1 175 -0.352662 10 C d 1
47 0.323052 3 C d -1 101 0.323052 6 C d -1
119 -0.323052 7 C d -1 173 -0.323052 10 C d -1
195 0.250814 13 H pz 200 0.250814 14 H pz
Vector 184 Occ=0.000000D+00 E= 2.204370D+00 Symmetry=ag
MO Center= -9.5D-15, 1.4D-12, -1.3D-15, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 4.257078 4 C s 75 4.257078 5 C s
3 -1.779372 1 C s 21 -1.779372 2 C s
44 -1.777704 3 C py 98 -1.777704 6 C py
116 1.777704 7 C py 129 -1.779372 8 C s
147 -1.779372 9 C s 170 1.777704 10 C py
Vector 185 Occ=0.000000D+00 E= 2.204921D+00 Symmetry=b3u
MO Center= -3.1D-13, 3.0D-13, 9.1D-17, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.879186 4 C s 75 -2.879186 5 C s
61 2.324883 4 C px 79 2.324883 5 C px
3 -2.157615 1 C s 21 2.157615 2 C s
129 -2.157615 8 C s 147 2.157615 9 C s
69 -2.136728 4 C s 87 2.136728 5 C s
Vector 186 Occ=0.000000D+00 E= 2.263311D+00 Symmetry=b1g
MO Center= -1.9D-13, -2.9D-13, 8.4D-19, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 12.310103 4 C py 89 -12.310103 5 C py
53 8.392549 3 C py 107 -8.392549 6 C py
125 -8.392549 7 C py 179 8.392549 10 C py
16 -7.348993 1 C px 34 -7.348993 2 C px
142 7.348993 8 C px 160 7.348993 9 C px
Vector 187 Occ=0.000000D+00 E= 2.269531D+00 Symmetry=b2u
MO Center= -1.2D-13, 5.6D-14, 6.8D-18, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.680825 3 C s 105 2.680825 6 C s
123 -2.680825 7 C s 177 -2.680825 10 C s
62 2.214632 4 C py 80 2.214632 5 C py
3 2.164726 1 C s 21 2.164726 2 C s
129 -2.164726 8 C s 147 -2.164726 9 C s
Vector 188 Occ=0.000000D+00 E= 2.281231D+00 Symmetry=b2g
MO Center= -1.9D-14, 1.6D-13, -7.3D-17, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.647696 4 C d 1 85 0.647696 5 C d 1
72 0.552379 4 C pz 90 -0.552379 5 C pz
13 0.290376 1 C d 1 31 0.290376 2 C d 1
139 0.290376 8 C d 1 157 0.290376 9 C d 1
11 -0.245026 1 C d -1 29 0.245026 2 C d -1
Vector 189 Occ=0.000000D+00 E= 2.319685D+00 Symmetry=b3g
MO Center= 3.6D-14, 4.9D-13, 2.3D-17, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.444473 3 C d -1 101 0.444473 6 C d -1
119 0.444473 7 C d -1 173 0.444473 10 C d -1
11 0.332974 1 C d -1 29 0.332974 2 C d -1
137 0.332974 8 C d -1 155 0.332974 9 C d -1
65 0.267248 4 C d -1 83 0.267248 5 C d -1
Vector 190 Occ=0.000000D+00 E= 2.321793D+00 Symmetry=au
MO Center= -9.8D-14, -1.3D-14, 3.4D-17, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.470111 1 C d 1 31 0.470111 2 C d 1
139 -0.470111 8 C d 1 157 -0.470111 9 C d 1
65 -0.395323 4 C d -1 83 0.395323 5 C d -1
185 0.194951 11 H pz 190 -0.194951 12 H pz
210 -0.194951 16 H pz 215 0.194951 17 H pz
Vector 191 Occ=0.000000D+00 E= 2.386007D+00 Symmetry=b3u
MO Center= -3.1D-14, -2.7D-13, 1.7D-17, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 7.664462 4 C s 87 -7.664462 5 C s
15 7.371517 1 C s 33 -7.371517 2 C s
141 7.371517 8 C s 159 -7.371517 9 C s
61 6.978135 4 C px 79 6.978135 5 C px
39 3.758649 3 C s 93 -3.758649 6 C s
Vector 192 Occ=0.000000D+00 E= 2.393739D+00 Symmetry=b1u
MO Center= -5.3D-14, -3.3D-13, 4.9D-17, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.377702 3 C d -1 101 0.377702 6 C d -1
119 -0.377702 7 C d -1 173 -0.377702 10 C d -1
11 0.348080 1 C d -1 29 0.348080 2 C d -1
137 -0.348080 8 C d -1 155 -0.348080 9 C d -1
49 0.296201 3 C d 1 103 -0.296201 6 C d 1
Vector 193 Occ=0.000000D+00 E= 2.414404D+00 Symmetry=b1g
MO Center= 1.0D-13, -2.8D-13, -3.6D-17, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.569289 3 C py 107 -2.569289 6 C py
125 -2.569289 7 C py 179 2.569289 10 C py
71 2.123833 4 C py 89 -2.123833 5 C py
16 -1.414617 1 C px 34 -1.414617 2 C px
142 1.414617 8 C px 160 1.414617 9 C px
Vector 194 Occ=0.000000D+00 E= 2.425198D+00 Symmetry=ag
MO Center= 3.2D-13, -1.7D-13, -4.0D-17, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -4.267924 4 C s 87 -4.267924 5 C s
51 3.912004 3 C s 105 3.912004 6 C s
123 3.912004 7 C s 177 3.912004 10 C s
57 -2.579408 4 C s 75 -2.579408 5 C s
15 -1.775632 1 C s 33 -1.775632 2 C s
Vector 195 Occ=0.000000D+00 E= 2.427253D+00 Symmetry=b3g
MO Center= -6.2D-14, -2.5D-13, 2.1D-17, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.452925 4 C d -1 83 -0.452925 5 C d -1
49 0.439323 3 C d 1 103 -0.439323 6 C d 1
121 0.439323 7 C d 1 175 -0.439323 10 C d 1
195 -0.230830 13 H pz 200 -0.230830 14 H pz
205 0.230830 15 H pz 220 0.230830 18 H pz
Vector 196 Occ=0.000000D+00 E= 2.479286D+00 Symmetry=b2g
MO Center= 6.9D-14, 1.4D-13, -5.0D-17, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.426008 1 C d 1 31 0.426008 2 C d 1
139 0.426008 8 C d 1 157 0.426008 9 C d 1
72 0.418618 4 C pz 90 -0.418618 5 C pz
11 0.311164 1 C d -1 29 -0.311164 2 C d -1
137 -0.311164 8 C d -1 155 0.311164 9 C d -1
Vector 197 Occ=0.000000D+00 E= 2.533487D+00 Symmetry=au
MO Center= 1.3D-13, -6.5D-14, 1.6D-17, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.467884 1 C d -1 29 -0.467884 2 C d -1
137 0.467884 8 C d -1 155 -0.467884 9 C d -1
49 -0.302297 3 C d 1 103 -0.302297 6 C d 1
121 0.302297 7 C d 1 175 0.302297 10 C d 1
47 -0.260559 3 C d -1 101 0.260559 6 C d -1
Vector 198 Occ=0.000000D+00 E= 2.575686D+00 Symmetry=b3u
MO Center= 6.0D-14, 6.0D-13, 2.1D-17, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 7.997886 4 C s 75 -7.997886 5 C s
15 -5.661708 1 C s 33 5.661708 2 C s
141 -5.661708 8 C s 159 5.661708 9 C s
69 -4.606435 4 C s 87 4.606435 5 C s
61 3.562879 4 C px 79 3.562879 5 C px
Vector 199 Occ=0.000000D+00 E= 2.630713D+00 Symmetry=b2u
MO Center= -1.9D-13, -6.8D-14, 4.0D-18, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.466682 3 C s 93 3.466682 6 C s
111 -3.466682 7 C s 165 -3.466682 10 C s
51 -2.196059 3 C s 105 -2.196059 6 C s
123 2.196059 7 C s 177 2.196059 10 C s
62 1.960157 4 C py 80 1.960157 5 C py
Vector 200 Occ=0.000000D+00 E= 2.644361D+00 Symmetry=b1g
MO Center= 3.4D-13, -5.2D-13, 1.4D-17, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 3.200089 1 C s 21 -3.200089 2 C s
129 -3.200089 8 C s 147 3.200089 9 C s
71 1.930620 4 C py 89 -1.930620 5 C py
15 -1.901494 1 C s 33 1.901494 2 C s
141 1.901494 8 C s 159 -1.901494 9 C s
Vector 201 Occ=0.000000D+00 E= 2.656390D+00 Symmetry=au
MO Center= 4.5D-14, 4.8D-14, 1.3D-17, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.523265 4 C d -1 83 -0.523265 5 C d -1
13 0.346331 1 C d 1 31 0.346331 2 C d 1
139 -0.346331 8 C d 1 157 -0.346331 9 C d 1
47 0.322654 3 C d -1 101 -0.322654 6 C d -1
119 -0.322654 7 C d -1 173 0.322654 10 C d -1
Vector 202 Occ=0.000000D+00 E= 2.678181D+00 Symmetry=ag
MO Center= -2.2D-14, 1.5D-13, -2.0D-18, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 3.907922 4 C s 75 3.907922 5 C s
39 -3.345551 3 C s 93 -3.345551 6 C s
111 -3.345551 7 C s 165 -3.345551 10 C s
51 1.592281 3 C s 105 1.592281 6 C s
123 1.592281 7 C s 177 1.592281 10 C s
Vector 203 Occ=0.000000D+00 E= 2.694882D+00 Symmetry=b2g
MO Center= 5.6D-14, -3.3D-13, -4.1D-17, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.519306 4 C d 1 85 0.519306 5 C d 1
47 -0.381918 3 C d -1 101 0.381918 6 C d -1
119 -0.381918 7 C d -1 173 0.381918 10 C d -1
11 0.290456 1 C d -1 29 -0.290456 2 C d -1
137 -0.290456 8 C d -1 155 0.290456 9 C d -1
Vector 204 Occ=0.000000D+00 E= 2.759086D+00 Symmetry=b2u
MO Center= -1.8D-13, -4.1D-13, -1.2D-19, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.419849 3 C s 105 3.419849 6 C s
123 -3.419849 7 C s 177 -3.419849 10 C s
71 1.321981 4 C py 89 1.321981 5 C py
52 1.188238 3 C px 106 -1.188238 6 C px
124 1.188238 7 C px 178 -1.188238 10 C px
Vector 205 Occ=0.000000D+00 E= 2.784808D+00 Symmetry=ag
MO Center= -3.8D-14, 2.8D-13, -7.9D-18, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.652280 4 C s 87 1.652280 5 C s
51 -1.288654 3 C s 105 -1.288654 6 C s
123 -1.288654 7 C s 177 -1.288654 10 C s
3 -0.807259 1 C s 21 -0.807259 2 C s
129 -0.807259 8 C s 147 -0.807259 9 C s
Vector 206 Occ=0.000000D+00 E= 2.801480D+00 Symmetry=b2u
MO Center= -2.3D-14, -1.0D-14, -1.1D-17, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.492669 4 C py 89 1.492669 5 C py
15 1.147379 1 C s 33 1.147379 2 C s
141 -1.147379 8 C s 159 -1.147379 9 C s
182 0.819354 11 H s 187 0.819354 12 H s
207 -0.819354 16 H s 212 -0.819354 17 H s
Vector 207 Occ=0.000000D+00 E= 2.812539D+00 Symmetry=b3u
MO Center= 4.8D-14, -1.5D-12, -1.1D-17, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.795480 4 C px 79 2.795480 5 C px
15 -1.662022 1 C s 33 1.662022 2 C s
141 -1.662022 8 C s 159 1.662022 9 C s
3 1.333163 1 C s 21 -1.333163 2 C s
129 1.333163 8 C s 147 -1.333163 9 C s
Vector 208 Occ=0.000000D+00 E= 2.828833D+00 Symmetry=b1g
MO Center= -1.3D-13, 3.9D-12, -5.9D-18, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.409264 3 C py 107 -4.409264 6 C py
125 -4.409264 7 C py 179 4.409264 10 C py
16 -3.548019 1 C px 34 -3.548019 2 C px
142 3.548019 8 C px 160 3.548019 9 C px
71 3.504894 4 C py 89 -3.504894 5 C py
Vector 209 Occ=0.000000D+00 E= 2.914187D+00 Symmetry=b3u
MO Center= -2.9D-14, -2.5D-12, 1.2D-17, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 6.087404 4 C s 75 -6.087404 5 C s
39 -4.613803 3 C s 93 4.613803 6 C s
111 4.613803 7 C s 165 -4.613803 10 C s
3 -4.075895 1 C s 21 4.075895 2 C s
129 -4.075895 8 C s 147 4.075895 9 C s
Vector 210 Occ=0.000000D+00 E= 2.923219D+00 Symmetry=ag
MO Center= -3.9D-14, 3.9D-14, -4.1D-19, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.773036 1 C s 33 1.773036 2 C s
141 1.773036 8 C s 159 1.773036 9 C s
51 -1.365288 3 C s 105 -1.365288 6 C s
123 -1.365288 7 C s 177 -1.365288 10 C s
69 -0.788313 4 C s 87 -0.788313 5 C s
Vector 211 Occ=0.000000D+00 E= 2.949012D+00 Symmetry=b3u
MO Center= 6.7D-14, 1.0D-13, 8.8D-17, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 4.615301 1 C s 33 -4.615301 2 C s
141 4.615301 8 C s 159 -4.615301 9 C s
61 4.547230 4 C px 79 4.547230 5 C px
69 3.576031 4 C s 87 -3.576031 5 C s
57 3.372551 4 C s 75 -3.372551 5 C s
Vector 212 Occ=0.000000D+00 E= 3.015346D+00 Symmetry=b1g
MO Center= 4.3D-14, -1.1D-13, -4.7D-19, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 -2.281199 4 C py 80 2.281199 5 C py
53 2.074538 3 C py 107 -2.074538 6 C py
125 -2.074538 7 C py 179 2.074538 10 C py
39 -1.717702 3 C s 93 1.717702 6 C s
111 -1.717702 7 C s 165 1.717702 10 C s
Vector 213 Occ=0.000000D+00 E= 3.105010D+00 Symmetry=b1g
MO Center= 9.4D-14, -1.1D-13, 3.7D-18, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.212398 1 C px 34 1.212398 2 C px
142 -1.212398 8 C px 160 -1.212398 9 C px
53 -1.187892 3 C py 107 1.187892 6 C py
125 1.187892 7 C py 179 -1.187892 10 C py
62 -0.921998 4 C py 80 0.921998 5 C py
Vector 214 Occ=0.000000D+00 E= 3.147598D+00 Symmetry=b2u
MO Center= -4.6D-15, -6.8D-14, 2.2D-18, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.006074 3 C s 105 4.006074 6 C s
123 -4.006074 7 C s 177 -4.006074 10 C s
15 -2.401858 1 C s 33 -2.401858 2 C s
141 2.401858 8 C s 159 2.401858 9 C s
52 1.534057 3 C px 106 -1.534057 6 C px
Vector 215 Occ=0.000000D+00 E= 3.171363D+00 Symmetry=ag
MO Center= -7.3D-14, 5.2D-14, -9.6D-19, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -2.566394 4 C s 87 -2.566394 5 C s
51 2.478336 3 C s 105 2.478336 6 C s
123 2.478336 7 C s 177 2.478336 10 C s
15 -1.197596 1 C s 33 -1.197596 2 C s
141 -1.197596 8 C s 159 -1.197596 9 C s
Vector 216 Occ=0.000000D+00 E= 3.265127D+00 Symmetry=b3u
MO Center= -1.3D-13, 2.7D-13, 1.1D-18, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.596817 1 C s 33 -2.596817 2 C s
141 2.596817 8 C s 159 -2.596817 9 C s
69 2.362324 4 C s 87 -2.362324 5 C s
61 -1.586905 4 C px 79 -1.586905 5 C px
57 -1.199265 4 C s 75 1.199265 5 C s
Vector 217 Occ=0.000000D+00 E= 3.555476D+00 Symmetry=b3u
MO Center= -1.4D-14, -8.5D-14, -6.2D-20, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 -2.435560 4 C s 75 2.435560 5 C s
15 2.370518 1 C s 33 -2.370518 2 C s
141 2.370518 8 C s 159 -2.370518 9 C s
69 2.343795 4 C s 87 -2.343795 5 C s
3 1.373684 1 C s 21 -1.373684 2 C s
Vector 218 Occ=0.000000D+00 E= 3.673257D+00 Symmetry=b1g
MO Center= -1.2D-15, -8.5D-14, 6.4D-19, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.165431 3 C s 93 -2.165431 6 C s
111 2.165431 7 C s 165 -2.165431 10 C s
3 1.975799 1 C s 21 -1.975799 2 C s
129 -1.975799 8 C s 147 1.975799 9 C s
62 1.876647 4 C py 80 -1.876647 5 C py
center of mass
--------------
x = 0.00000000 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
1466.423273636026 0.000000000000 0.000000000000
0.000000000000 579.038005371624 0.000000000000
0.000000000000 0.000000000000 2045.461279007649
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -34.000000 -34.000000 68.000000
1 1 0 0 0.000000 -0.000000 -0.000000 0.000000
1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000
1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 2 0 0 -38.495717 -191.535940 -191.535940 344.576163
2 1 1 0 -0.000000 -0.000000 -0.000000 -0.000000
2 1 0 1 0.000000 0.000000 0.000000 0.000000
2 0 2 0 -38.295595 -431.731518 -431.731518 825.167442
2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 0 2 -48.313139 -24.156570 -24.156570 0.000000
Line search:
step= 1.00 grad=-1.0D-03 hess= 3.8D-04 energy= -385.445301 mode=downhill
new step= 1.33 predicted energy= -385.445342
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 1
--------
Geometry "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 0.71064354 -2.43604350 0.00000000
2 C 6.0000 -0.71064354 -2.43604350 0.00000000
3 C 6.0000 -1.40386981 -1.24765775 0.00000000
4 C 6.0000 -0.71364743 0.00000000 0.00000000
5 C 6.0000 0.71364743 0.00000000 0.00000000
6 C 6.0000 1.40386981 -1.24765775 0.00000000
7 C 6.0000 1.40386981 1.24765775 0.00000000
8 C 6.0000 0.71064354 2.43604350 0.00000000
9 C 6.0000 -0.71064354 2.43604350 0.00000000
10 C 6.0000 -1.40386981 1.24765775 0.00000000
11 H 1.0000 1.24592513 -3.38462314 0.00000000
12 H 1.0000 -1.24592513 -3.38462314 0.00000000
13 H 1.0000 -2.49371614 -1.24147919 0.00000000
14 H 1.0000 2.49371614 -1.24147919 0.00000000
15 H 1.0000 2.49371614 1.24147919 0.00000000
16 H 1.0000 1.24592513 3.38462314 0.00000000
17 H 1.0000 -1.24592513 3.38462314 0.00000000
18 H 1.0000 -2.49371614 1.24147919 0.00000000
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 456.6600361438
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 -0.0000000000 0.0000000000
Symmetry information
--------------------
Group name D2h
Group number 26
Group order 8
No. of unique centers 5
Symmetry unique atoms
1 3 4 11 13
NWChem DFT Module
-----------------
naphthalene in ma-SVP basis set
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C ma-svp 8 18 4s3p1d
H ma-svp 3 5 2s1p
Symmetry analysis of basis
--------------------------
ag 43
au 13
b1g 38
b1u 16
b2g 16
b2u 38
b3g 13
b3u 43
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 18
No. of electrons : 68
Alpha electrons : 34
Beta electrons : 34
Charge : 0
Spin multiplicity: 1
Use of symmetry is: on ; symmetry adaption is: on
Maximum number of iterations: 50
AO basis - number of functions: 220
number of shells: 104
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 237
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters 50 iters 50 iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.42289E-06
Largest S eigenvalue : 3.87869E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
2.42D-06 3.88D-06
Loading old vectors from job with title :
naphthalene in ma-SVP basis set
Symmetry analysis of molecular orbitals - initial
-------------------------------------------------
Numbering of irreducible representations:
1 ag 2 au 3 b1g 4 b1u 5 b2g
6 b2u 7 b3g 8 b3u
Orbital symmetries:
1 ag 2 b3u 3 b2u 4 ag 5 b1g
6 b3u 7 b2u 8 ag 9 b1g 10 b3u
11 ag 12 b2u 13 b3u 14 ag 15 b1g
16 b2u 17 b3u 18 ag 19 b2u 20 b1g
21 ag 22 b3u 23 ag 24 b1g 25 b2u
26 b1u 27 b3u 28 b2u 29 b1g 30 b3g
31 ag 32 b2g 33 b1u 34 au 35 b3g
36 b2g 37 ag 38 b2u 39 b3u 40 b1u
41 b1g 42 ag 43 ag 44 b3u
Time after variat. SCF: 14.3
Time prior to 1st pass: 14.3
Grid_pts file = ./dft_napht_masvp.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 11 Max. recs in file = 253312716
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 0.00 242
Stack Space remaining (MW): 26.21 26212740
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -385.4452236043 -8.42D+02 3.27D-04 1.50D-04 15.2
d= 0,ls=0.0,diis 2 -385.4452388982 -1.53D-05 4.34D-05 1.67D-05 16.1
d= 0,ls=0.0,diis 3 -385.4452398390 -9.41D-07 2.68D-05 9.91D-06 17.0
d= 0,ls=0.0,diis 4 -385.4452411396 -1.30D-06 5.17D-06 4.11D-07 17.9
d= 0,ls=0.0,diis 5 -385.4452411923 -5.27D-08 1.54D-06 4.31D-08 18.7
Total DFT energy = -385.445241192250
One electron energy = -1422.944139905432
Coulomb energy = 637.770149932548
Exchange-Corr. energy = -56.931287363141
Nuclear repulsion energy = 456.660036143775
Numeric. integr. density = 67.999983439364
Total iterative time = 4.3s
Occupations of the irreducible representations
----------------------------------------------
irrep alpha beta
-------- -------- --------
ag 9.0 9.0
au 1.0 1.0
b1g 6.0 6.0
b1u 2.0 2.0
b2g 1.0 1.0
b2u 7.0 7.0
b3g 1.0 1.0
b3u 7.0 7.0
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.057047D+01 Symmetry=ag
MO Center= -2.8D-12, 7.8D-15, 2.0D-21, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.698158 4 C s 73 0.698158 5 C s
69 -0.119532 4 C s 87 -0.119532 5 C s
51 0.058666 3 C s 105 0.058666 6 C s
123 0.058666 7 C s 177 0.058666 10 C s
37 0.032450 3 C s 91 0.032450 6 C s
Vector 2 Occ=2.000000D+00 E=-1.056988D+01 Symmetry=b3u
MO Center= 2.8D-12, 4.0D-22, 3.0D-33, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.697539 4 C s 73 -0.697539 5 C s
70 -0.056053 4 C px 88 -0.056053 5 C px
37 0.035923 3 C s 91 -0.035923 6 C s
109 -0.035923 7 C s 163 0.035923 10 C s
56 0.032372 4 C s 74 -0.032372 5 C s
Vector 3 Occ=2.000000D+00 E=-1.056463D+01 Symmetry=b2u
MO Center= -4.6D-12, 6.2D-11, -1.8D-19, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.402066 3 C s 91 0.402066 6 C s
109 -0.402066 7 C s 163 -0.402066 10 C s
1 0.288249 1 C s 19 0.288249 2 C s
127 -0.288249 8 C s 145 -0.288249 9 C s
51 -0.064115 3 C s 105 -0.064115 6 C s
Vector 4 Occ=2.000000D+00 E=-1.056459D+01 Symmetry=ag
MO Center= 4.4D-17, -6.4D-11, -1.5D-28, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.398902 3 C s 91 0.398902 6 C s
109 0.398902 7 C s 163 0.398902 10 C s
1 0.291473 1 C s 19 0.291473 2 C s
127 0.291473 8 C s 145 0.291473 9 C s
69 -0.085901 4 C s 87 -0.085901 5 C s
Vector 5 Occ=2.000000D+00 E=-1.056454D+01 Symmetry=b1g
MO Center= 3.1D-12, -1.7D-10, -4.0D-18, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.463191 3 C s 91 -0.463191 6 C s
109 0.463191 7 C s 163 -0.463191 10 C s
1 -0.173409 1 C s 19 0.173409 2 C s
127 0.173409 8 C s 145 -0.173409 9 C s
71 -0.083470 4 C py 89 0.083470 5 C py
Vector 6 Occ=2.000000D+00 E=-1.056450D+01 Symmetry=b3u
MO Center= 1.3D-15, 1.7D-10, 2.7D-28, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.462042 3 C s 91 -0.462042 6 C s
109 -0.462042 7 C s 163 0.462042 10 C s
1 -0.172950 1 C s 19 0.172950 2 C s
127 -0.172950 8 C s 145 0.172950 9 C s
55 -0.049520 4 C s 57 0.049324 4 C s
Vector 7 Occ=2.000000D+00 E=-1.056376D+01 Symmetry=b2u
MO Center= 1.5D-12, -9.7D-16, 5.0D-31, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.402047 1 C s 19 0.402047 2 C s
127 -0.402047 8 C s 145 -0.402047 9 C s
37 -0.288063 3 C s 91 -0.288063 6 C s
109 0.288063 7 C s 163 0.288063 10 C s
15 -0.027871 1 C s 33 -0.027871 2 C s
Vector 8 Occ=2.000000D+00 E=-1.056375D+01 Symmetry=ag
MO Center= 9.2D-12, 1.7D-12, 4.5D-21, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.399753 1 C s 19 0.399753 2 C s
127 0.399753 8 C s 145 0.399753 9 C s
37 -0.290696 3 C s 91 -0.290696 6 C s
109 -0.290696 7 C s 163 -0.290696 10 C s
51 0.033901 3 C s 105 0.033901 6 C s
Vector 9 Occ=2.000000D+00 E=-1.056333D+01 Symmetry=b1g
MO Center= 8.5D-16, -3.6D-16, -6.7D-33, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.463087 1 C s 19 -0.463087 2 C s
127 -0.463087 8 C s 145 0.463087 9 C s
37 0.173227 3 C s 91 -0.173227 6 C s
109 0.173227 7 C s 163 -0.173227 10 C s
53 0.079846 3 C py 107 -0.079846 6 C py
Vector 10 Occ=2.000000D+00 E=-1.056331D+01 Symmetry=b3u
MO Center= -9.2D-12, 3.0D-13, -8.1D-19, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.463281 1 C s 19 -0.463281 2 C s
127 0.463281 8 C s 145 -0.463281 9 C s
37 0.172603 3 C s 91 -0.172603 6 C s
109 -0.172603 7 C s 163 0.172603 10 C s
70 -0.084596 4 C px 88 -0.084596 5 C px
Vector 11 Occ=2.000000D+00 E=-9.747387D-01 Symmetry=ag
MO Center= -1.4D-17, -1.5D-16, 2.9D-33, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.254874 4 C s 74 0.254874 5 C s
69 0.190154 4 C s 87 0.190154 5 C s
38 0.162574 3 C s 92 0.162574 6 C s
110 0.162574 7 C s 164 0.162574 10 C s
2 0.134272 1 C s 20 0.134272 2 C s
Vector 12 Occ=2.000000D+00 E=-9.179137D-01 Symmetry=b2u
MO Center= -1.4D-14, 1.1D-14, -7.3D-16, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.225242 1 C s 20 0.225242 2 C s
128 -0.225242 8 C s 146 -0.225242 9 C s
38 0.158662 3 C s 92 0.158662 6 C s
110 -0.158662 7 C s 164 -0.158662 10 C s
1 -0.116641 1 C s 19 -0.116641 2 C s
Vector 13 Occ=2.000000D+00 E=-8.656625D-01 Symmetry=b3u
MO Center= -2.1D-17, -2.0D-16, -3.8D-30, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.228815 3 C s 92 -0.228815 6 C s
110 -0.228815 7 C s 164 0.228815 10 C s
56 0.200576 4 C s 74 -0.200576 5 C s
70 -0.157460 4 C px 88 -0.157460 5 C px
37 -0.116395 3 C s 91 0.116395 6 C s
Vector 14 Occ=2.000000D+00 E=-8.307236D-01 Symmetry=ag
MO Center= -4.0D-16, -1.3D-14, -4.9D-18, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -0.245459 4 C s 74 -0.245459 5 C s
2 0.230035 1 C s 20 0.230035 2 C s
128 0.230035 8 C s 146 0.230035 9 C s
55 0.120131 4 C s 73 0.120131 5 C s
1 -0.115978 1 C s 19 -0.115978 2 C s
Vector 15 Occ=2.000000D+00 E=-8.075841D-01 Symmetry=b1g
MO Center= 1.4D-14, -4.9D-18, -2.1D-31, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.277381 4 C py 89 -0.277381 5 C py
38 -0.234154 3 C s 92 0.234154 6 C s
110 -0.234154 7 C s 164 0.234154 10 C s
2 0.160335 1 C s 20 -0.160335 2 C s
128 -0.160335 8 C s 146 0.160335 9 C s
Vector 16 Occ=2.000000D+00 E=-7.069479D-01 Symmetry=b2u
MO Center= 4.7D-17, 1.0D-15, 2.6D-32, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.186461 3 C s 51 -0.185616 3 C s
92 0.186461 6 C s 105 -0.185616 6 C s
110 -0.186461 7 C s 123 0.185616 7 C s
164 -0.186461 10 C s 177 0.185616 10 C s
59 -0.158451 4 C py 77 -0.158451 5 C py
Vector 17 Occ=2.000000D+00 E=-6.919369D-01 Symmetry=b3u
MO Center= -5.3D-16, -3.0D-16, -8.0D-32, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.200345 4 C s 74 -0.200345 5 C s
2 0.188114 1 C s 20 -0.188114 2 C s
128 0.188114 8 C s 146 -0.188114 9 C s
41 0.167085 3 C py 95 -0.167085 6 C py
113 0.167085 7 C py 167 -0.167085 10 C py
Vector 18 Occ=2.000000D+00 E=-6.774216D-01 Symmetry=ag
MO Center= -5.0D-16, 1.8D-14, -6.5D-18, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.197965 4 C px 76 -0.197965 5 C px
38 -0.169174 3 C s 92 -0.169174 6 C s
110 -0.169174 7 C s 164 -0.169174 10 C s
69 -0.147045 4 C s 87 -0.147045 5 C s
56 0.143074 4 C s 74 0.143074 5 C s
Vector 19 Occ=2.000000D+00 E=-5.923102D-01 Symmetry=b2u
MO Center= -9.0D-15, -5.6D-14, -5.3D-16, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.181671 3 C s 105 0.181671 6 C s
123 -0.181671 7 C s 177 -0.181671 10 C s
40 0.154692 3 C px 94 -0.154692 6 C px
112 0.154692 7 C px 166 -0.154692 10 C px
4 -0.145315 1 C px 22 0.145315 2 C px
Vector 20 Occ=2.000000D+00 E=-5.832712D-01 Symmetry=b1g
MO Center= 1.6D-14, -7.4D-17, 1.6D-29, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.338370 3 C s 93 -0.338370 6 C s
111 0.338370 7 C s 165 -0.338370 10 C s
3 0.280858 1 C s 21 -0.280858 2 C s
129 -0.280858 8 C s 147 0.280858 9 C s
62 0.177820 4 C py 80 -0.177820 5 C py
Vector 21 Occ=2.000000D+00 E=-5.694703D-01 Symmetry=ag
MO Center= 3.4D-17, 6.5D-14, 2.1D-30, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.214634 1 C py 23 0.214634 2 C py
131 -0.214634 8 C py 149 -0.214634 9 C py
57 -0.143022 4 C s 75 -0.143022 5 C s
41 -0.142125 3 C py 95 -0.142125 6 C py
113 0.142125 7 C py 167 0.142125 10 C py
Vector 22 Occ=2.000000D+00 E=-5.181044D-01 Symmetry=b3u
MO Center= -3.4D-15, -1.8D-14, 9.8D-17, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.390478 4 C s 75 -0.390478 5 C s
70 0.226197 4 C px 88 0.226197 5 C px
40 0.211961 3 C px 94 0.211961 6 C px
112 0.211961 7 C px 166 0.211961 10 C px
191 -0.205549 13 H s 196 0.205549 14 H s
Vector 23 Occ=2.000000D+00 E=-5.133720D-01 Symmetry=ag
MO Center= 4.3D-15, -2.3D-14, 3.1D-31, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.248711 4 C px 76 -0.248711 5 C px
4 0.225088 1 C px 22 -0.225088 2 C px
130 0.225088 8 C px 148 -0.225088 9 C px
57 0.147968 4 C s 75 0.147968 5 C s
181 0.116113 11 H s 186 0.116113 12 H s
Vector 24 Occ=2.000000D+00 E=-4.875707D-01 Symmetry=b1g
MO Center= -6.9D-15, 1.8D-14, -9.1D-32, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.238162 3 C px 94 0.238162 6 C px
112 -0.238162 7 C px 166 -0.238162 10 C px
71 0.226095 4 C py 89 -0.226095 5 C py
191 -0.193085 13 H s 196 0.193085 14 H s
201 -0.193085 15 H s 216 0.193085 18 H s
Vector 25 Occ=2.000000D+00 E=-4.866977D-01 Symmetry=b2u
MO Center= -7.6D-17, -7.6D-17, 2.6D-30, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 -0.225766 4 C py 77 -0.225766 5 C py
41 0.213206 3 C py 95 0.213206 6 C py
113 0.213206 7 C py 167 0.213206 10 C py
5 -0.190778 1 C py 23 -0.190778 2 C py
131 -0.190778 8 C py 149 -0.190778 9 C py
Vector 26 Occ=2.000000D+00 E=-4.683835D-01 Symmetry=b3u
MO Center= -4.3D-17, 1.6D-16, 7.1D-32, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.218899 1 C py 23 -0.218899 2 C py
131 -0.218899 8 C py 149 0.218899 9 C py
181 -0.202470 11 H s 186 0.202470 12 H s
206 -0.202470 16 H s 211 0.202470 17 H s
39 -0.195626 3 C s 93 0.195626 6 C s
Vector 27 Occ=2.000000D+00 E=-4.679261D-01 Symmetry=b1u
MO Center= 2.3D-15, 1.3D-14, 3.2D-16, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.242254 4 C pz 78 0.242254 5 C pz
42 0.165183 3 C pz 96 0.165183 6 C pz
114 0.165183 7 C pz 168 0.165183 10 C pz
6 0.135737 1 C pz 24 0.135737 2 C pz
132 0.135737 8 C pz 150 0.135737 9 C pz
Vector 28 Occ=2.000000D+00 E=-4.346048D-01 Symmetry=b2u
MO Center= -5.3D-15, -3.6D-15, -4.0D-16, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.243428 1 C px 22 -0.243428 2 C px
130 -0.243428 8 C px 148 0.243428 9 C px
191 -0.148814 13 H s 196 -0.148814 14 H s
201 0.148814 15 H s 216 0.148814 18 H s
40 0.146665 3 C px 94 -0.146665 6 C px
Vector 29 Occ=2.000000D+00 E=-4.016029D-01 Symmetry=b1g
MO Center= 3.9D-15, -1.7D-15, -9.0D-17, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.228883 3 C py 95 -0.228883 6 C py
113 -0.228883 7 C py 167 0.228883 10 C py
59 -0.225515 4 C py 77 0.225515 5 C py
5 0.186273 1 C py 23 -0.186273 2 C py
131 0.186273 8 C py 149 -0.186273 9 C py
Vector 30 Occ=2.000000D+00 E=-3.979118D-01 Symmetry=b3g
MO Center= -1.4D-15, -1.1D-14, 1.7D-15, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.236190 1 C pz 24 0.236190 2 C pz
132 -0.236190 8 C pz 150 -0.236190 9 C pz
42 0.156014 3 C pz 96 0.156014 6 C pz
114 -0.156014 7 C pz 168 -0.156014 10 C pz
9 0.136263 1 C pz 27 0.136263 2 C pz
Vector 31 Occ=2.000000D+00 E=-3.931083D-01 Symmetry=ag
MO Center= 1.5D-15, -1.4D-15, -8.3D-19, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.280457 4 C px 76 -0.280457 5 C px
191 0.169781 13 H s 196 0.169781 14 H s
201 0.169781 15 H s 216 0.169781 18 H s
4 -0.166685 1 C px 22 0.166685 2 C px
40 -0.165964 3 C px 94 0.165964 6 C px
Vector 32 Occ=2.000000D+00 E=-3.493149D-01 Symmetry=b2g
MO Center= -3.3D-15, 3.2D-15, 2.8D-16, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 0.233255 3 C pz 96 -0.233255 6 C pz
114 -0.233255 7 C pz 168 0.233255 10 C pz
60 0.194983 4 C pz 78 -0.194983 5 C pz
45 0.146910 3 C pz 99 -0.146910 6 C pz
117 -0.146910 7 C pz 171 0.146910 10 C pz
Vector 33 Occ=2.000000D+00 E=-3.006856D-01 Symmetry=b1u
MO Center= -1.0D-15, 3.2D-15, 4.6D-17, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.269870 4 C pz 78 0.269870 5 C pz
6 -0.233666 1 C pz 24 -0.233666 2 C pz
132 -0.233666 8 C pz 150 -0.233666 9 C pz
63 0.190840 4 C pz 81 0.190840 5 C pz
9 -0.160683 1 C pz 27 -0.160683 2 C pz
Vector 34 Occ=2.000000D+00 E=-2.718190D-01 Symmetry=au
MO Center= 3.1D-15, -3.1D-15, 3.1D-16, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 0.254658 3 C pz 96 -0.254658 6 C pz
114 0.254658 7 C pz 168 -0.254658 10 C pz
45 0.185870 3 C pz 99 -0.185870 6 C pz
117 0.185870 7 C pz 171 -0.185870 10 C pz
6 -0.168022 1 C pz 24 0.168022 2 C pz
Vector 35 Occ=0.000000D+00 E=-2.024882D-02 Symmetry=b3g
MO Center= -1.0D-15, -5.4D-16, 2.0D-16, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.284256 3 C pz 99 0.284256 6 C pz
117 -0.284256 7 C pz 171 -0.284256 10 C pz
42 0.256955 3 C pz 96 0.256955 6 C pz
114 -0.256955 7 C pz 168 -0.256955 10 C pz
54 0.251847 3 C pz 108 0.251847 6 C pz
Vector 36 Occ=0.000000D+00 E= 7.288374D-03 Symmetry=b2g
MO Center= 4.8D-16, 6.7D-15, 4.6D-16, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.399890 4 C pz 90 -0.399890 5 C pz
18 0.372184 1 C pz 36 -0.372184 2 C pz
144 0.372184 8 C pz 162 -0.372184 9 C pz
63 0.340782 4 C pz 81 -0.340782 5 C pz
9 0.281722 1 C pz 27 -0.281722 2 C pz
Vector 37 Occ=0.000000D+00 E= 1.939740D-02 Symmetry=ag
MO Center= 4.2D-12, 6.9D-12, 2.9D-15, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 8.482460 4 C s 87 8.482460 5 C s
51 -5.145517 3 C s 105 -5.145517 6 C s
123 -5.145517 7 C s 177 -5.145517 10 C s
70 -2.880332 4 C px 88 2.880332 5 C px
53 -1.302401 3 C py 107 -1.302401 6 C py
Vector 38 Occ=0.000000D+00 E= 2.527993D-02 Symmetry=b2u
MO Center= -4.1D-12, -3.3D-12, 2.1D-15, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.187678 1 C s 33 6.187678 2 C s
141 -6.187678 8 C s 159 -6.187678 9 C s
51 -4.501611 3 C s 105 -4.501611 6 C s
123 4.501611 7 C s 177 4.501611 10 C s
53 2.930372 3 C py 107 2.930372 6 C py
Vector 39 Occ=0.000000D+00 E= 2.622894D-02 Symmetry=b3u
MO Center= -2.5D-12, -2.3D-12, 1.5D-15, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.769283 4 C px 88 5.769283 5 C px
51 3.785875 3 C s 105 -3.785875 6 C s
123 -3.785875 7 C s 177 3.785875 10 C s
15 -3.622368 1 C s 33 3.622368 2 C s
141 -3.622368 8 C s 159 3.622368 9 C s
Vector 40 Occ=0.000000D+00 E= 3.733737D-02 Symmetry=b1u
MO Center= -2.0D-14, -3.1D-15, 4.2D-15, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.742162 3 C pz 108 0.742162 6 C pz
126 0.742162 7 C pz 180 0.742162 10 C pz
72 -0.658322 4 C pz 90 -0.658322 5 C pz
63 -0.252708 4 C pz 81 -0.252708 5 C pz
18 -0.245873 1 C pz 36 -0.245873 2 C pz
Vector 41 Occ=0.000000D+00 E= 4.674592D-02 Symmetry=b1g
MO Center= 3.5D-12, 2.3D-12, -1.7D-16, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 9.819507 4 C py 89 -9.819507 5 C py
15 -6.224587 1 C s 33 6.224587 2 C s
141 6.224587 8 C s 159 -6.224587 9 C s
53 4.884727 3 C py 107 -4.884727 6 C py
125 -4.884727 7 C py 179 4.884727 10 C py
Vector 42 Occ=0.000000D+00 E= 4.728838D-02 Symmetry=ag
MO Center= -7.9D-13, -3.7D-13, 1.8D-14, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.579444 3 C s 105 11.579444 6 C s
123 11.579444 7 C s 177 11.579444 10 C s
69 -9.671368 4 C s 87 -9.671368 5 C s
15 -6.770477 1 C s 33 -6.770477 2 C s
141 -6.770477 8 C s 159 -6.770477 9 C s
Vector 43 Occ=0.000000D+00 E= 6.677712D-02 Symmetry=ag
MO Center= 5.3D-13, -1.5D-12, -5.7D-14, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 14.417781 4 C s 87 14.417781 5 C s
51 -7.619557 3 C s 105 -7.619557 6 C s
123 -7.619557 7 C s 177 -7.619557 10 C s
70 -3.050808 4 C px 88 3.050808 5 C px
53 -1.918471 3 C py 107 -1.918471 6 C py
Vector 44 Occ=0.000000D+00 E= 7.808087D-02 Symmetry=b3u
MO Center= -1.1D-12, -1.6D-13, -1.4D-15, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 15.140960 1 C s 33 -15.140960 2 C s
141 15.140960 8 C s 159 -15.140960 9 C s
69 11.567437 4 C s 87 -11.567437 5 C s
70 10.285423 4 C px 88 10.285423 5 C px
51 5.286628 3 C s 105 -5.286628 6 C s
Vector 45 Occ=0.000000D+00 E= 7.839224D-02 Symmetry=b2u
MO Center= -1.1D-11, 4.4D-13, -1.5D-14, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.349744 3 C s 105 17.349744 6 C s
123 -17.349744 7 C s 177 -17.349744 10 C s
15 -7.814680 1 C s 33 -7.814680 2 C s
141 7.814680 8 C s 159 7.814680 9 C s
71 6.463935 4 C py 89 6.463935 5 C py
Vector 46 Occ=0.000000D+00 E= 8.242529D-02 Symmetry=b1u
MO Center= -8.4D-14, 8.9D-14, 2.9D-14, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.305344 1 C pz 36 0.305344 2 C pz
144 0.305344 8 C pz 162 0.305344 9 C pz
54 0.296583 3 C pz 108 0.296583 6 C pz
126 0.296583 7 C pz 180 0.296583 10 C pz
45 -0.251063 3 C pz 99 -0.251063 6 C pz
Vector 47 Occ=0.000000D+00 E= 9.121377D-02 Symmetry=b2g
MO Center= 7.1D-14, -7.1D-15, 3.6D-15, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.143847 4 C pz 90 -4.143847 5 C pz
54 -2.316923 3 C pz 108 2.316923 6 C pz
126 2.316923 7 C pz 180 -2.316923 10 C pz
18 -0.963945 1 C pz 36 0.963945 2 C pz
144 -0.963945 8 C pz 162 0.963945 9 C pz
Vector 48 Occ=0.000000D+00 E= 1.026083D-01 Symmetry=b2u
MO Center= -2.2D-12, 2.1D-12, 5.3D-14, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 7.128398 1 C s 33 7.128398 2 C s
141 -7.128398 8 C s 159 -7.128398 9 C s
71 4.363309 4 C py 89 4.363309 5 C py
53 2.648783 3 C py 107 2.648783 6 C py
125 2.648783 7 C py 179 2.648783 10 C py
Vector 49 Occ=0.000000D+00 E= 1.061872D-01 Symmetry=b3g
MO Center= 1.5D-15, -9.1D-14, -4.4D-14, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.624001 1 C pz 36 0.624001 2 C pz
144 -0.624001 8 C pz 162 -0.624001 9 C pz
9 -0.242851 1 C pz 27 -0.242851 2 C pz
135 0.242851 8 C pz 153 0.242851 9 C pz
54 -0.161380 3 C pz 108 -0.161380 6 C pz
Vector 50 Occ=0.000000D+00 E= 1.138701D-01 Symmetry=au
MO Center= -6.5D-15, -2.3D-14, 6.8D-16, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.717329 1 C pz 36 -1.717329 2 C pz
144 -1.717329 8 C pz 162 1.717329 9 C pz
54 0.702049 3 C pz 108 -0.702049 6 C pz
126 0.702049 7 C pz 180 -0.702049 10 C pz
45 0.257313 3 C pz 99 -0.257313 6 C pz
Vector 51 Occ=0.000000D+00 E= 1.198138D-01 Symmetry=b1g
MO Center= 1.1D-11, 1.8D-12, 2.5D-15, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -10.277366 3 C py 107 10.277366 6 C py
125 10.277366 7 C py 179 -10.277366 10 C py
16 9.424404 1 C px 34 9.424404 2 C px
142 -9.424404 8 C px 160 -9.424404 9 C px
51 5.659358 3 C s 105 -5.659358 6 C s
Vector 52 Occ=0.000000D+00 E= 1.292186D-01 Symmetry=b3u
MO Center= 7.2D-13, -1.7D-13, -3.5D-15, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.098765 3 C s 105 -7.098765 6 C s
123 -7.098765 7 C s 177 7.098765 10 C s
15 -3.708687 1 C s 33 3.708687 2 C s
141 -3.708687 8 C s 159 3.708687 9 C s
69 3.685139 4 C s 87 -3.685139 5 C s
Vector 53 Occ=0.000000D+00 E= 1.339388D-01 Symmetry=ag
MO Center= -3.9D-13, -7.5D-12, 3.7D-20, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 8.966781 4 C s 87 8.966781 5 C s
51 -6.655092 3 C s 105 -6.655092 6 C s
123 -6.655092 7 C s 177 -6.655092 10 C s
52 -2.434540 3 C px 106 2.434540 6 C px
124 2.434540 7 C px 178 -2.434540 10 C px
Vector 54 Occ=0.000000D+00 E= 1.514810D-01 Symmetry=b1u
MO Center= 5.9D-15, 9.6D-16, 6.8D-16, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.774675 1 C pz 36 0.774675 2 C pz
144 0.774675 8 C pz 162 0.774675 9 C pz
54 -0.597762 3 C pz 108 -0.597762 6 C pz
126 -0.597762 7 C pz 180 -0.597762 10 C pz
45 0.300765 3 C pz 99 0.300765 6 C pz
Vector 55 Occ=0.000000D+00 E= 1.536835D-01 Symmetry=au
MO Center= 4.6D-15, 9.5D-15, -2.6D-15, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.761661 3 C pz 108 -0.761661 6 C pz
126 0.761661 7 C pz 180 -0.761661 10 C pz
18 -0.444440 1 C pz 36 0.444440 2 C pz
144 0.444440 8 C pz 162 -0.444440 9 C pz
9 0.438826 1 C pz 27 -0.438826 2 C pz
Vector 56 Occ=0.000000D+00 E= 1.604049D-01 Symmetry=ag
MO Center= 2.9D-13, -2.9D-12, 1.8D-15, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.648895 3 C s 105 21.648895 6 C s
123 21.648895 7 C s 177 21.648895 10 C s
15 -16.216953 1 C s 33 -16.216953 2 C s
141 -16.216953 8 C s 159 -16.216953 9 C s
69 -11.226416 4 C s 87 -11.226416 5 C s
Vector 57 Occ=0.000000D+00 E= 1.608673D-01 Symmetry=b1g
MO Center= 2.4D-12, 1.1D-13, 1.7D-15, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 19.539944 4 C py 89 -19.539944 5 C py
15 -15.284703 1 C s 33 15.284703 2 C s
141 15.284703 8 C s 159 -15.284703 9 C s
51 13.213415 3 C s 105 -13.213415 6 C s
123 13.213415 7 C s 177 -13.213415 10 C s
Vector 58 Occ=0.000000D+00 E= 1.687802D-01 Symmetry=b2g
MO Center= -1.8D-16, 9.8D-15, -3.2D-16, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 3.069679 1 C pz 36 -3.069679 2 C pz
144 3.069679 8 C pz 162 -3.069679 9 C pz
72 -2.567273 4 C pz 90 2.567273 5 C pz
54 1.955996 3 C pz 108 -1.955996 6 C pz
126 -1.955996 7 C pz 180 1.955996 10 C pz
Vector 59 Occ=0.000000D+00 E= 1.734104D-01 Symmetry=b1u
MO Center= 1.7D-14, -5.6D-15, -2.1D-15, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.513609 4 C pz 90 2.513609 5 C pz
54 -1.720342 3 C pz 108 -1.720342 6 C pz
126 -1.720342 7 C pz 180 -1.720342 10 C pz
63 -0.475506 4 C pz 81 -0.475506 5 C pz
18 0.434934 1 C pz 36 0.434934 2 C pz
Vector 60 Occ=0.000000D+00 E= 1.746220D-01 Symmetry=b3u
MO Center= -5.0D-13, 3.2D-13, -4.6D-16, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 8.576875 1 C s 33 -8.576875 2 C s
141 8.576875 8 C s 159 -8.576875 9 C s
70 -7.722420 4 C px 88 -7.722420 5 C px
69 6.880715 4 C s 87 -6.880715 5 C s
53 -6.676364 3 C py 107 6.676364 6 C py
Vector 61 Occ=0.000000D+00 E= 1.801198D-01 Symmetry=ag
MO Center= -4.8D-13, 5.9D-12, 3.6D-15, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 36.714091 4 C s 87 36.714091 5 C s
51 -28.816508 3 C s 105 -28.816508 6 C s
123 -28.816508 7 C s 177 -28.816508 10 C s
15 9.957279 1 C s 33 9.957279 2 C s
141 9.957279 8 C s 159 9.957279 9 C s
Vector 62 Occ=0.000000D+00 E= 1.809058D-01 Symmetry=b2u
MO Center= 1.4D-12, -1.9D-13, -6.9D-17, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.122141 1 C px 34 -3.122141 2 C px
142 -3.122141 8 C px 160 3.122141 9 C px
52 3.060891 3 C px 106 -3.060891 6 C px
124 3.060891 7 C px 178 -3.060891 10 C px
71 2.702684 4 C py 89 2.702684 5 C py
Vector 63 Occ=0.000000D+00 E= 1.921075D-01 Symmetry=b3g
MO Center= -3.2D-15, 9.2D-15, 2.2D-15, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.119744 3 C pz 108 2.119744 6 C pz
126 -2.119744 7 C pz 180 -2.119744 10 C pz
18 -1.146696 1 C pz 36 -1.146696 2 C pz
144 1.146696 8 C pz 162 1.146696 9 C pz
45 -0.367025 3 C pz 99 -0.367025 6 C pz
Vector 64 Occ=0.000000D+00 E= 1.960966D-01 Symmetry=b2u
MO Center= 8.3D-12, -5.5D-12, 8.9D-17, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 41.021960 3 C s 105 41.021960 6 C s
123 -41.021960 7 C s 177 -41.021960 10 C s
15 -26.917931 1 C s 33 -26.917931 2 C s
141 26.917931 8 C s 159 26.917931 9 C s
52 10.785766 3 C px 106 -10.785766 6 C px
Vector 65 Occ=0.000000D+00 E= 1.962613D-01 Symmetry=b3u
MO Center= -1.8D-12, 7.6D-13, 2.2D-16, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 45.578711 1 C s 33 -45.578711 2 C s
141 45.578711 8 C s 159 -45.578711 9 C s
69 35.345414 4 C s 87 -35.345414 5 C s
17 10.044512 1 C py 35 -10.044512 2 C py
143 -10.044512 8 C py 161 10.044512 9 C py
Vector 66 Occ=0.000000D+00 E= 2.188905D-01 Symmetry=b2u
MO Center= 7.2D-13, 8.9D-14, -1.2D-16, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.216001 3 C s 105 17.216001 6 C s
123 -17.216001 7 C s 177 -17.216001 10 C s
71 5.699551 4 C py 89 5.699551 5 C py
53 4.394491 3 C py 107 4.394491 6 C py
125 4.394491 7 C py 179 4.394491 10 C py
Vector 67 Occ=0.000000D+00 E= 2.233260D-01 Symmetry=b3u
MO Center= -2.9D-12, -1.4D-12, -8.7D-17, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 22.615440 1 C s 33 -22.615440 2 C s
141 22.615440 8 C s 159 -22.615440 9 C s
69 21.983202 4 C s 87 -21.983202 5 C s
70 15.017658 4 C px 88 15.017658 5 C px
51 12.290716 3 C s 105 -12.290716 6 C s
Vector 68 Occ=0.000000D+00 E= 2.250122D-01 Symmetry=b1g
MO Center= -6.5D-12, -9.6D-13, 5.9D-17, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 29.678945 4 C py 89 -29.678945 5 C py
16 -24.577758 1 C px 34 -24.577758 2 C px
142 24.577758 8 C px 160 24.577758 9 C px
53 22.283831 3 C py 107 -22.283831 6 C py
125 -22.283831 7 C py 179 22.283831 10 C py
Vector 69 Occ=0.000000D+00 E= 2.262408D-01 Symmetry=ag
MO Center= 7.3D-13, 1.2D-11, -1.2D-16, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 19.886513 4 C s 87 19.886513 5 C s
51 -6.995744 3 C s 105 -6.995744 6 C s
123 -6.995744 7 C s 177 -6.995744 10 C s
53 -4.405176 3 C py 107 -4.405176 6 C py
125 4.405176 7 C py 179 4.405176 10 C py
Vector 70 Occ=0.000000D+00 E= 2.327261D-01 Symmetry=ag
MO Center= -5.8D-13, 1.4D-12, -1.0D-15, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 19.764534 4 C s 87 19.764534 5 C s
51 -16.371069 3 C s 105 -16.371069 6 C s
123 -16.371069 7 C s 177 -16.371069 10 C s
15 6.528326 1 C s 33 6.528326 2 C s
141 6.528326 8 C s 159 6.528326 9 C s
Vector 71 Occ=0.000000D+00 E= 2.372455D-01 Symmetry=au
MO Center= -4.2D-15, -5.4D-14, 2.7D-15, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 4.185969 1 C pz 36 -4.185969 2 C pz
144 -4.185969 8 C pz 162 4.185969 9 C pz
54 3.678019 3 C pz 108 -3.678019 6 C pz
126 3.678019 7 C pz 180 -3.678019 10 C pz
45 -0.399836 3 C pz 99 0.399836 6 C pz
Vector 72 Occ=0.000000D+00 E= 2.503385D-01 Symmetry=b2g
MO Center= -3.9D-14, 3.6D-14, -8.8D-17, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.993431 4 C pz 90 -11.993431 5 C pz
54 -4.167399 3 C pz 108 4.167399 6 C pz
126 4.167399 7 C pz 180 -4.167399 10 C pz
18 -1.818009 1 C pz 36 1.818009 2 C pz
144 -1.818009 8 C pz 162 1.818009 9 C pz
Vector 73 Occ=0.000000D+00 E= 2.591050D-01 Symmetry=b2u
MO Center= 2.2D-13, -1.0D-13, 7.5D-16, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.891620 3 C s 105 13.891620 6 C s
123 -13.891620 7 C s 177 -13.891620 10 C s
71 10.804885 4 C py 89 10.804885 5 C py
53 5.085227 3 C py 107 5.085227 6 C py
125 5.085227 7 C py 179 5.085227 10 C py
Vector 74 Occ=0.000000D+00 E= 2.614057D-01 Symmetry=b1g
MO Center= -2.8D-12, 2.4D-12, 2.8D-16, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 36.882551 4 C py 89 -36.882551 5 C py
53 22.027318 3 C py 107 -22.027318 6 C py
125 -22.027318 7 C py 179 22.027318 10 C py
16 -17.306439 1 C px 34 -17.306439 2 C px
142 17.306439 8 C px 160 17.306439 9 C px
Vector 75 Occ=0.000000D+00 E= 2.619208D-01 Symmetry=b2g
MO Center= 7.8D-15, 3.4D-14, -2.1D-16, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.364958 4 C pz 90 -2.364958 5 C pz
18 -1.503850 1 C pz 36 1.503850 2 C pz
144 -1.503850 8 C pz 162 1.503850 9 C pz
54 -1.493393 3 C pz 108 1.493393 6 C pz
126 1.493393 7 C pz 180 -1.493393 10 C pz
Vector 76 Occ=0.000000D+00 E= 2.748592D-01 Symmetry=b3u
MO Center= 2.5D-12, 2.5D-12, -3.4D-16, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 34.993727 4 C px 88 34.993727 5 C px
16 -23.577312 1 C px 34 -23.577312 2 C px
142 -23.577312 8 C px 160 -23.577312 9 C px
53 22.948975 3 C py 107 -22.948975 6 C py
125 22.948975 7 C py 179 -22.948975 10 C py
Vector 77 Occ=0.000000D+00 E= 2.776758D-01 Symmetry=ag
MO Center= 3.5D-13, -8.0D-12, 4.5D-16, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 36.995523 4 C s 87 36.995523 5 C s
51 -16.863288 3 C s 105 -16.863288 6 C s
123 -16.863288 7 C s 177 -16.863288 10 C s
70 -8.449162 4 C px 88 8.449162 5 C px
53 -5.803653 3 C py 107 -5.803653 6 C py
Vector 78 Occ=0.000000D+00 E= 2.904286D-01 Symmetry=b2u
MO Center= -2.2D-11, 4.8D-13, 1.0D-15, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 5.940651 4 C py 89 5.940651 5 C py
53 -4.556899 3 C py 107 -4.556899 6 C py
125 -4.556899 7 C py 179 -4.556899 10 C py
16 -2.572383 1 C px 34 2.572383 2 C px
142 2.572383 8 C px 160 -2.572383 9 C px
Vector 79 Occ=0.000000D+00 E= 3.019452D-01 Symmetry=b3u
MO Center= 3.2D-12, 4.2D-12, 1.5D-16, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 86.666766 4 C px 88 86.666766 5 C px
53 47.677990 3 C py 107 -47.677990 6 C py
125 47.677990 7 C py 179 -47.677990 10 C py
16 -39.494814 1 C px 34 -39.494814 2 C px
142 -39.494814 8 C px 160 -39.494814 9 C px
Vector 80 Occ=0.000000D+00 E= 3.086592D-01 Symmetry=b1g
MO Center= 3.1D-11, -8.1D-12, -2.8D-16, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 33.660183 3 C py 107 -33.660183 6 C py
125 -33.660183 7 C py 179 33.660183 10 C py
71 33.215687 4 C py 89 -33.215687 5 C py
16 -28.436745 1 C px 34 -28.436745 2 C px
142 28.436745 8 C px 160 28.436745 9 C px
Vector 81 Occ=0.000000D+00 E= 3.239796D-01 Symmetry=b2u
MO Center= -1.5D-12, 7.3D-13, 2.5D-16, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 29.023086 3 C s 105 29.023086 6 C s
123 -29.023086 7 C s 177 -29.023086 10 C s
15 -17.366701 1 C s 33 -17.366701 2 C s
141 17.366701 8 C s 159 17.366701 9 C s
52 9.010638 3 C px 106 -9.010638 6 C px
Vector 82 Occ=0.000000D+00 E= 3.330159D-01 Symmetry=b1g
MO Center= -1.4D-12, 1.8D-12, -8.5D-16, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 18.348062 4 C py 89 -18.348062 5 C py
51 13.782581 3 C s 105 -13.782581 6 C s
123 13.782581 7 C s 177 -13.782581 10 C s
15 -13.193633 1 C s 33 13.193633 2 C s
141 13.193633 8 C s 159 -13.193633 9 C s
Vector 83 Occ=0.000000D+00 E= 3.371399D-01 Symmetry=b3u
MO Center= -1.6D-11, -1.4D-11, -1.8D-16, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 6.347123 4 C s 87 -6.347123 5 C s
15 4.537998 1 C s 33 -4.537998 2 C s
141 4.537998 8 C s 159 -4.537998 9 C s
17 3.736717 1 C py 35 -3.736717 2 C py
143 -3.736717 8 C py 161 3.736717 9 C py
Vector 84 Occ=0.000000D+00 E= 3.436186D-01 Symmetry=ag
MO Center= 9.3D-13, 3.2D-13, -6.9D-17, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.999854 4 C s 87 2.999854 5 C s
15 -2.352170 1 C s 33 -2.352170 2 C s
141 -2.352170 8 C s 159 -2.352170 9 C s
39 -1.794314 3 C s 93 -1.794314 6 C s
111 -1.794314 7 C s 165 -1.794314 10 C s
Vector 85 Occ=0.000000D+00 E= 3.538873D-01 Symmetry=b1g
MO Center= -6.0D-13, 4.0D-11, -4.1D-15, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 53.427028 3 C py 107 -53.427028 6 C py
125 -53.427028 7 C py 179 53.427028 10 C py
16 -42.027357 1 C px 34 -42.027357 2 C px
71 41.985152 4 C py 89 -41.985152 5 C py
142 42.027357 8 C px 160 42.027357 9 C px
Vector 86 Occ=0.000000D+00 E= 3.607398D-01 Symmetry=b3u
MO Center= -2.6D-10, -1.1D-11, -1.4D-16, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 26.240096 4 C s 87 -26.240096 5 C s
15 25.358561 1 C s 33 -25.358561 2 C s
141 25.358561 8 C s 159 -25.358561 9 C s
51 11.288047 3 C s 105 -11.288047 6 C s
123 -11.288047 7 C s 177 11.288047 10 C s
Vector 87 Occ=0.000000D+00 E= 3.666101D-01 Symmetry=ag
MO Center= 2.7D-10, 1.9D-12, 1.2D-17, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 34.402705 3 C s 105 34.402705 6 C s
123 34.402705 7 C s 177 34.402705 10 C s
69 -33.831711 4 C s 87 -33.831711 5 C s
15 -17.559776 1 C s 33 -17.559776 2 C s
141 -17.559776 8 C s 159 -17.559776 9 C s
Vector 88 Occ=0.000000D+00 E= 3.894600D-01 Symmetry=b1g
MO Center= 2.6D-12, -6.0D-13, -5.1D-16, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 17.233542 3 C py 107 -17.233542 6 C py
125 -17.233542 7 C py 179 17.233542 10 C py
16 -9.872921 1 C px 34 -9.872921 2 C px
142 9.872921 8 C px 160 9.872921 9 C px
71 6.155532 4 C py 89 -6.155532 5 C py
Vector 89 Occ=0.000000D+00 E= 3.896367D-01 Symmetry=b3u
MO Center= -1.5D-12, -1.6D-11, 1.6D-16, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 39.817908 1 C s 33 -39.817908 2 C s
141 39.817908 8 C s 159 -39.817908 9 C s
69 27.783134 4 C s 87 -27.783134 5 C s
70 18.920815 4 C px 88 18.920815 5 C px
16 -15.303328 1 C px 34 -15.303328 2 C px
Vector 90 Occ=0.000000D+00 E= 4.033894D-01 Symmetry=ag
MO Center= 1.0D-12, 1.5D-11, 2.3D-17, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 14.963368 4 C s 87 14.963368 5 C s
51 -5.827174 3 C s 105 -5.827174 6 C s
123 -5.827174 7 C s 177 -5.827174 10 C s
57 -5.231313 4 C s 75 -5.231313 5 C s
44 2.415036 3 C py 98 2.415036 6 C py
Vector 91 Occ=0.000000D+00 E= 4.145291D-01 Symmetry=b2u
MO Center= -3.8D-12, -1.5D-11, -2.6D-16, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 27.883500 3 C s 105 27.883500 6 C s
123 -27.883500 7 C s 177 -27.883500 10 C s
15 -17.951224 1 C s 33 -17.951224 2 C s
141 17.951224 8 C s 159 17.951224 9 C s
52 8.002111 3 C px 106 -8.002111 6 C px
Vector 92 Occ=0.000000D+00 E= 4.419479D-01 Symmetry=b2u
MO Center= -1.6D-12, 1.1D-13, 3.6D-17, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.020156 3 C s 105 6.020156 6 C s
123 -6.020156 7 C s 177 -6.020156 10 C s
52 4.199405 3 C px 106 -4.199405 6 C px
124 4.199405 7 C px 178 -4.199405 10 C px
71 3.669362 4 C py 89 3.669362 5 C py
Vector 93 Occ=0.000000D+00 E= 5.456792D-01 Symmetry=b3u
MO Center= -2.1D-13, 4.1D-12, 2.2D-16, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 9.985595 1 C s 33 -9.985595 2 C s
141 9.985595 8 C s 159 -9.985595 9 C s
69 9.448689 4 C s 87 -9.448689 5 C s
57 -7.050826 4 C s 75 7.050826 5 C s
3 4.454570 1 C s 21 -4.454570 2 C s
Vector 94 Occ=0.000000D+00 E= 5.639267D-01 Symmetry=b1g
MO Center= -3.2D-13, -3.7D-12, 1.9D-16, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.663470 3 C s 93 -5.663470 6 C s
111 5.663470 7 C s 165 -5.663470 10 C s
3 3.793868 1 C s 21 -3.793868 2 C s
129 -3.793868 8 C s 147 3.793868 9 C s
71 3.032071 4 C py 89 -3.032071 5 C py
Vector 95 Occ=0.000000D+00 E= 5.694919D-01 Symmetry=ag
MO Center= -3.1D-14, -2.0D-13, 5.3D-17, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.043757 4 C px 88 -2.043757 5 C px
57 -1.547722 4 C s 75 -1.547722 5 C s
44 0.803721 3 C py 98 0.803721 6 C py
116 -0.803721 7 C py 170 -0.803721 10 C py
39 0.758867 3 C s 93 0.758867 6 C s
Vector 96 Occ=0.000000D+00 E= 5.953613D-01 Symmetry=b2u
MO Center= 3.6D-13, -1.9D-12, 4.7D-16, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.917316 3 C s 105 6.917316 6 C s
123 -6.917316 7 C s 177 -6.917316 10 C s
15 -3.068482 1 C s 33 -3.068482 2 C s
141 3.068482 8 C s 159 3.068482 9 C s
52 2.124088 3 C px 106 -2.124088 6 C px
Vector 97 Occ=0.000000D+00 E= 6.047440D-01 Symmetry=b3u
MO Center= 4.5D-13, 1.9D-12, -1.6D-17, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 17.606341 4 C px 88 17.606341 5 C px
53 12.089563 3 C py 107 -12.089563 6 C py
125 12.089563 7 C py 179 -12.089563 10 C py
69 -9.059248 4 C s 87 9.059248 5 C s
16 -8.674578 1 C px 34 -8.674578 2 C px
Vector 98 Occ=0.000000D+00 E= 6.190191D-01 Symmetry=b1g
MO Center= -2.8D-12, -3.2D-12, 1.9D-16, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 18.202599 3 C py 107 -18.202599 6 C py
125 -18.202599 7 C py 179 18.202599 10 C py
16 -13.897593 1 C px 34 -13.897593 2 C px
142 13.897593 8 C px 160 13.897593 9 C px
39 -8.360546 3 C s 93 8.360546 6 C s
Vector 99 Occ=0.000000D+00 E= 6.327999D-01 Symmetry=ag
MO Center= -1.9D-13, 3.6D-15, -5.2D-17, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 9.637115 4 C s 87 9.637115 5 C s
51 -5.626517 3 C s 105 -5.626517 6 C s
123 -5.626517 7 C s 177 -5.626517 10 C s
52 -1.909342 3 C px 106 1.909342 6 C px
124 1.909342 7 C px 178 -1.909342 10 C px
Vector 100 Occ=0.000000D+00 E= 6.813407D-01 Symmetry=b1u
MO Center= -2.0D-14, -8.4D-14, -1.3D-17, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.414305 3 C pz 99 0.414305 6 C pz
117 0.414305 7 C pz 171 0.414305 10 C pz
42 -0.357897 3 C pz 96 -0.357897 6 C pz
114 -0.357897 7 C pz 168 -0.357897 10 C pz
60 -0.332421 4 C pz 78 -0.332421 5 C pz
Vector 101 Occ=0.000000D+00 E= 6.990290D-01 Symmetry=b3u
MO Center= -1.2D-13, 3.6D-12, -4.7D-17, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 19.376238 4 C px 88 19.376238 5 C px
16 -12.020284 1 C px 34 -12.020284 2 C px
142 -12.020284 8 C px 160 -12.020284 9 C px
15 11.112577 1 C s 33 -11.112577 2 C s
141 11.112577 8 C s 159 -11.112577 9 C s
Vector 102 Occ=0.000000D+00 E= 6.997955D-01 Symmetry=b3g
MO Center= 1.3D-16, 8.3D-14, -4.0D-16, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.502953 1 C pz 27 0.502953 2 C pz
135 -0.502953 8 C pz 153 -0.502953 9 C pz
6 -0.443264 1 C pz 24 -0.443264 2 C pz
132 0.443264 8 C pz 150 0.443264 9 C pz
45 0.351844 3 C pz 99 0.351844 6 C pz
Vector 103 Occ=0.000000D+00 E= 7.306834D-01 Symmetry=ag
MO Center= -1.1D-12, 1.3D-13, -3.2D-16, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 16.823614 4 C s 87 16.823614 5 C s
51 -7.041985 3 C s 105 -7.041985 6 C s
123 -7.041985 7 C s 177 -7.041985 10 C s
53 -3.636861 3 C py 107 -3.636861 6 C py
125 3.636861 7 C py 179 3.636861 10 C py
Vector 104 Occ=0.000000D+00 E= 7.321016D-01 Symmetry=b2g
MO Center= 1.9D-14, -6.8D-16, 1.5D-16, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.581077 4 C pz 90 -1.581077 5 C pz
45 -0.967416 3 C pz 99 0.967416 6 C pz
117 0.967416 7 C pz 171 -0.967416 10 C pz
42 0.504375 3 C pz 63 0.502080 4 C pz
81 -0.502080 5 C pz 96 -0.504375 6 C pz
Vector 105 Occ=0.000000D+00 E= 7.343585D-01 Symmetry=b1u
MO Center= -1.2D-14, -2.5D-14, 3.3D-16, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.810252 3 C pz 99 0.810252 6 C pz
117 0.810252 7 C pz 171 0.810252 10 C pz
9 -0.689466 1 C pz 27 -0.689466 2 C pz
135 -0.689466 8 C pz 153 -0.689466 9 C pz
54 -0.665205 3 C pz 108 -0.665205 6 C pz
Vector 106 Occ=0.000000D+00 E= 7.551743D-01 Symmetry=au
MO Center= 5.9D-15, 9.2D-14, -1.1D-15, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.902509 1 C pz 27 -0.902509 2 C pz
135 -0.902509 8 C pz 153 0.902509 9 C pz
18 -0.658186 1 C pz 36 0.658186 2 C pz
144 0.658186 8 C pz 162 -0.658186 9 C pz
6 -0.454359 1 C pz 24 0.454359 2 C pz
Vector 107 Occ=0.000000D+00 E= 7.607949D-01 Symmetry=b2u
MO Center= -2.1D-13, -9.8D-11, 2.8D-16, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 22.625066 3 C s 105 22.625066 6 C s
123 -22.625066 7 C s 177 -22.625066 10 C s
15 -12.522876 1 C s 33 -12.522876 2 C s
141 12.522876 8 C s 159 12.522876 9 C s
71 7.790315 4 C py 89 7.790315 5 C py
Vector 108 Occ=0.000000D+00 E= 7.711205D-01 Symmetry=ag
MO Center= -1.8D-11, 8.0D-11, -8.1D-18, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 24.801251 4 C s 87 24.801251 5 C s
51 -20.944084 3 C s 105 -20.944084 6 C s
123 -20.944084 7 C s 177 -20.944084 10 C s
15 8.432169 1 C s 33 8.432169 2 C s
141 8.432169 8 C s 159 8.432169 9 C s
Vector 109 Occ=0.000000D+00 E= 7.749149D-01 Symmetry=b2g
MO Center= 1.4D-14, -9.0D-14, -1.1D-16, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.268294 1 C pz 27 -1.268294 2 C pz
135 1.268294 8 C pz 153 -1.268294 9 C pz
18 -1.215445 1 C pz 36 1.215445 2 C pz
144 -1.215445 8 C pz 162 1.215445 9 C pz
72 -0.837082 4 C pz 90 0.837082 5 C pz
Vector 110 Occ=0.000000D+00 E= 7.919926D-01 Symmetry=b3g
MO Center= -7.1D-15, -7.0D-14, 4.2D-15, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 -1.011240 3 C pz 108 -1.011240 6 C pz
126 1.011240 7 C pz 180 1.011240 10 C pz
45 0.931008 3 C pz 99 0.931008 6 C pz
117 -0.931008 7 C pz 171 -0.931008 10 C pz
18 0.615626 1 C pz 36 0.615626 2 C pz
Vector 111 Occ=0.000000D+00 E= 7.931071D-01 Symmetry=b1u
MO Center= -2.7D-15, 9.7D-14, -8.5D-18, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.222571 4 C pz 81 1.222571 5 C pz
72 -1.208362 4 C pz 90 -1.208362 5 C pz
60 -0.693655 4 C pz 78 -0.693655 5 C pz
54 0.655218 3 C pz 108 0.655218 6 C pz
126 0.655218 7 C pz 180 0.655218 10 C pz
Vector 112 Occ=0.000000D+00 E= 7.977053D-01 Symmetry=b3u
MO Center= -2.7D-13, -5.6D-13, 1.4D-16, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 15.004647 4 C px 88 15.004647 5 C px
51 8.032179 3 C s 105 -8.032179 6 C s
123 -8.032179 7 C s 177 8.032179 10 C s
57 5.739731 4 C s 75 -5.739731 5 C s
69 5.136302 4 C s 87 -5.136302 5 C s
Vector 113 Occ=0.000000D+00 E= 8.116410D-01 Symmetry=b2u
MO Center= -3.3D-11, 5.1D-12, 2.3D-18, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.684038 1 C s 33 6.684038 2 C s
141 -6.684038 8 C s 159 -6.684038 9 C s
53 5.524201 3 C py 107 5.524201 6 C py
125 5.524201 7 C py 179 5.524201 10 C py
71 4.286759 4 C py 89 4.286759 5 C py
Vector 114 Occ=0.000000D+00 E= 8.142472D-01 Symmetry=b3u
MO Center= 1.7D-11, 3.7D-13, 1.5D-17, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 19.757493 1 C s 33 -19.757493 2 C s
141 19.757493 8 C s 159 -19.757493 9 C s
69 17.978834 4 C s 87 -17.978834 5 C s
70 12.857230 4 C px 88 12.857230 5 C px
51 9.306561 3 C s 105 -9.306561 6 C s
Vector 115 Occ=0.000000D+00 E= 8.223878D-01 Symmetry=b1g
MO Center= 2.7D-11, -1.4D-12, -6.5D-17, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 14.393286 4 C py 89 -14.393286 5 C py
15 -9.756107 1 C s 33 9.756107 2 C s
141 9.756107 8 C s 159 -9.756107 9 C s
53 8.550635 3 C py 107 -8.550635 6 C py
125 -8.550635 7 C py 179 8.550635 10 C py
Vector 116 Occ=0.000000D+00 E= 8.388525D-01 Symmetry=b1g
MO Center= 5.4D-12, 1.4D-10, -6.3D-15, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 19.339112 4 C py 89 -19.339112 5 C py
53 10.871070 3 C py 107 -10.871070 6 C py
125 -10.871070 7 C py 179 10.871070 10 C py
16 -7.569750 1 C px 34 -7.569750 2 C px
142 7.569750 8 C px 160 7.569750 9 C px
Vector 117 Occ=0.000000D+00 E= 8.395987D-01 Symmetry=b3u
MO Center= -5.1D-11, -1.4D-10, 2.8D-15, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.882485 1 C s 33 -6.882485 2 C s
141 6.882485 8 C s 159 -6.882485 9 C s
61 2.882131 4 C px 79 2.882131 5 C px
3 -2.795217 1 C s 21 2.795217 2 C s
129 -2.795217 8 C s 147 2.795217 9 C s
Vector 118 Occ=0.000000D+00 E= 8.414254D-01 Symmetry=au
MO Center= -1.1D-15, -1.0D-14, 5.6D-15, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.815658 1 C pz 36 -1.815658 2 C pz
144 -1.815658 8 C pz 162 1.815658 9 C pz
54 1.712977 3 C pz 108 -1.712977 6 C pz
126 1.712977 7 C pz 180 -1.712977 10 C pz
45 -1.100015 3 C pz 99 1.100015 6 C pz
Vector 119 Occ=0.000000D+00 E= 8.433198D-01 Symmetry=ag
MO Center= 5.1D-11, 6.4D-12, -2.1D-16, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 6.679318 4 C s 75 6.679318 5 C s
70 -5.092712 4 C px 88 5.092712 5 C px
69 4.847791 4 C s 87 4.847791 5 C s
39 -3.442254 3 C s 93 -3.442254 6 C s
111 -3.442254 7 C s 165 -3.442254 10 C s
Vector 120 Occ=0.000000D+00 E= 8.448544D-01 Symmetry=b2u
MO Center= -6.9D-12, -1.6D-12, -4.5D-15, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.780759 3 C s 93 5.780759 6 C s
111 -5.780759 7 C s 165 -5.780759 10 C s
71 4.196736 4 C py 89 4.196736 5 C py
3 -4.055533 1 C s 21 -4.055533 2 C s
129 4.055533 8 C s 147 4.055533 9 C s
Vector 121 Occ=0.000000D+00 E= 8.587252D-01 Symmetry=ag
MO Center= -1.3D-12, 8.6D-12, -8.6D-19, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 12.065740 4 C s 87 12.065740 5 C s
15 -3.907068 1 C s 33 -3.907068 2 C s
141 -3.907068 8 C s 159 -3.907068 9 C s
3 2.965652 1 C s 21 2.965652 2 C s
129 2.965652 8 C s 147 2.965652 9 C s
Vector 122 Occ=0.000000D+00 E= 8.617709D-01 Symmetry=b1g
MO Center= 4.8D-11, 8.4D-13, 7.7D-16, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 16.214054 4 C py 89 -16.214054 5 C py
53 13.770763 3 C py 107 -13.770763 6 C py
125 -13.770763 7 C py 179 13.770763 10 C py
16 -11.348643 1 C px 34 -11.348643 2 C px
142 11.348643 8 C px 160 11.348643 9 C px
Vector 123 Occ=0.000000D+00 E= 8.774143D-01 Symmetry=b3u
MO Center= -2.3D-12, -7.6D-12, 8.6D-18, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 5.374592 4 C s 75 -5.374592 5 C s
15 5.046869 1 C s 33 -5.046869 2 C s
141 5.046869 8 C s 159 -5.046869 9 C s
70 4.800730 4 C px 88 4.800730 5 C px
16 -4.730391 1 C px 34 -4.730391 2 C px
Vector 124 Occ=0.000000D+00 E= 8.797067D-01 Symmetry=ag
MO Center= 2.8D-12, 8.9D-13, -3.7D-17, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -21.521008 4 C s 87 -21.521008 5 C s
51 20.636562 3 C s 105 20.636562 6 C s
123 20.636562 7 C s 177 20.636562 10 C s
15 -9.818262 1 C s 33 -9.818262 2 C s
141 -9.818262 8 C s 159 -9.818262 9 C s
Vector 125 Occ=0.000000D+00 E= 8.804579D-01 Symmetry=b2g
MO Center= -1.9D-15, 7.5D-15, -3.1D-15, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.015753 4 C pz 90 -5.015753 5 C pz
63 -2.434040 4 C pz 81 2.434040 5 C pz
54 -1.885330 3 C pz 108 1.885330 6 C pz
126 1.885330 7 C pz 180 -1.885330 10 C pz
18 -1.079054 1 C pz 36 1.079054 2 C pz
Vector 126 Occ=0.000000D+00 E= 8.889118D-01 Symmetry=b1g
MO Center= 9.4D-13, -6.2D-13, -5.0D-16, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 17.934679 4 C py 89 -17.934679 5 C py
15 -8.874002 1 C s 33 8.874002 2 C s
141 8.874002 8 C s 159 -8.874002 9 C s
51 7.534183 3 C s 105 -7.534183 6 C s
123 7.534183 7 C s 177 -7.534183 10 C s
Vector 127 Occ=0.000000D+00 E= 8.946149D-01 Symmetry=b2u
MO Center= -6.5D-13, -4.1D-13, 5.1D-17, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 5.716134 1 C s 33 5.716134 2 C s
141 -5.716134 8 C s 159 -5.716134 9 C s
71 3.638615 4 C py 89 3.638615 5 C py
51 -3.053988 3 C s 105 -3.053988 6 C s
123 3.053988 7 C s 177 3.053988 10 C s
Vector 128 Occ=0.000000D+00 E= 8.963070D-01 Symmetry=b3u
MO Center= 7.0D-12, -6.5D-12, -3.9D-19, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 23.252606 1 C s 33 -23.252606 2 C s
141 23.252606 8 C s 159 -23.252606 9 C s
69 20.412241 4 C s 87 -20.412241 5 C s
17 9.128845 1 C py 35 -9.128845 2 C py
143 -9.128845 8 C py 161 9.128845 9 C py
Vector 129 Occ=0.000000D+00 E= 9.042449D-01 Symmetry=b2u
MO Center= -3.8D-11, 2.1D-13, -3.4D-16, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 25.246952 3 C s 105 25.246952 6 C s
123 -25.246952 7 C s 177 -25.246952 10 C s
15 -12.588859 1 C s 33 -12.588859 2 C s
141 12.588859 8 C s 159 12.588859 9 C s
71 9.254851 4 C py 89 9.254851 5 C py
Vector 130 Occ=0.000000D+00 E= 9.085874D-01 Symmetry=ag
MO Center= -7.8D-12, -3.5D-12, 1.5D-16, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -7.022889 4 C s 87 -7.022889 5 C s
51 6.924747 3 C s 105 6.924747 6 C s
123 6.924747 7 C s 177 6.924747 10 C s
15 -3.544211 1 C s 33 -3.544211 2 C s
141 -3.544211 8 C s 159 -3.544211 9 C s
Vector 131 Occ=0.000000D+00 E= 9.133736D-01 Symmetry=b1g
MO Center= 4.5D-12, 1.2D-11, 1.5D-15, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 14.175730 3 C py 107 -14.175730 6 C py
125 -14.175730 7 C py 179 14.175730 10 C py
16 -11.195833 1 C px 34 -11.195833 2 C px
142 11.195833 8 C px 160 11.195833 9 C px
39 -9.859461 3 C s 93 9.859461 6 C s
Vector 132 Occ=0.000000D+00 E= 9.384172D-01 Symmetry=b2u
MO Center= -3.1D-12, 3.2D-13, 1.0D-16, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.774055 3 C s 105 11.774055 6 C s
123 -11.774055 7 C s 177 -11.774055 10 C s
15 -6.421632 1 C s 33 -6.421632 2 C s
141 6.421632 8 C s 159 6.421632 9 C s
71 4.100204 4 C py 89 4.100204 5 C py
Vector 133 Occ=0.000000D+00 E= 9.825290D-01 Symmetry=b3u
MO Center= 1.5D-12, 8.4D-13, 4.4D-17, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 26.308977 4 C px 88 26.308977 5 C px
16 -12.728890 1 C px 34 -12.728890 2 C px
142 -12.728890 8 C px 160 -12.728890 9 C px
53 12.620420 3 C py 107 -12.620420 6 C py
125 12.620420 7 C py 179 -12.620420 10 C py
Vector 134 Occ=0.000000D+00 E= 9.888030D-01 Symmetry=b1g
MO Center= -2.5D-12, -1.4D-12, -6.2D-17, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 15.268397 4 C py 89 -15.268397 5 C py
53 13.253220 3 C py 107 -13.253220 6 C py
125 -13.253220 7 C py 179 13.253220 10 C py
16 -11.007407 1 C px 34 -11.007407 2 C px
142 11.007407 8 C px 160 11.007407 9 C px
Vector 135 Occ=0.000000D+00 E= 1.091472D+00 Symmetry=b3u
MO Center= -4.1D-13, -2.5D-12, -3.8D-17, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 10.108251 4 C px 88 10.108251 5 C px
53 7.274462 3 C py 107 -7.274462 6 C py
125 7.274462 7 C py 179 -7.274462 10 C py
69 -6.551173 4 C s 87 6.551173 5 C s
57 5.826684 4 C s 75 -5.826684 5 C s
Vector 136 Occ=0.000000D+00 E= 1.149273D+00 Symmetry=b2u
MO Center= -9.8D-14, 9.6D-14, 1.5D-17, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.845048 3 C s 93 2.845048 6 C s
111 -2.845048 7 C s 165 -2.845048 10 C s
71 2.403386 4 C py 89 2.403386 5 C py
62 2.379726 4 C py 80 2.379726 5 C py
3 -1.681511 1 C s 21 -1.681511 2 C s
Vector 137 Occ=0.000000D+00 E= 1.159209D+00 Symmetry=b1g
MO Center= -1.5D-12, 9.5D-13, -1.7D-17, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.953996 3 C py 107 -6.953996 6 C py
125 -6.953996 7 C py 179 6.953996 10 C py
71 6.430008 4 C py 89 -6.430008 5 C py
16 -5.792819 1 C px 34 -5.792819 2 C px
142 5.792819 8 C px 160 5.792819 9 C px
Vector 138 Occ=0.000000D+00 E= 1.192762D+00 Symmetry=ag
MO Center= 5.8D-13, 1.2D-14, 2.4D-18, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 9.294841 4 C s 75 9.294841 5 C s
39 -5.199464 3 C s 93 -5.199464 6 C s
111 -5.199464 7 C s 165 -5.199464 10 C s
69 4.763832 4 C s 87 4.763832 5 C s
51 -3.854582 3 C s 105 -3.854582 6 C s
Vector 139 Occ=0.000000D+00 E= 1.215593D+00 Symmetry=b3g
MO Center= -2.5D-13, 4.3D-13, 7.5D-17, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 0.218530 13 H pz 200 0.218530 14 H pz
205 -0.218530 15 H pz 220 -0.218530 18 H pz
65 0.195488 4 C d -1 83 0.195488 5 C d -1
49 0.193229 3 C d 1 103 -0.193229 6 C d 1
121 0.193229 7 C d 1 175 -0.193229 10 C d 1
Vector 140 Occ=0.000000D+00 E= 1.260542D+00 Symmetry=b1u
MO Center= -2.4D-13, -2.3D-14, -1.7D-18, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.254296 11 H pz 190 0.254296 12 H pz
210 0.254296 16 H pz 215 0.254296 17 H pz
11 -0.229142 1 C d -1 29 -0.229142 2 C d -1
137 0.229142 8 C d -1 155 0.229142 9 C d -1
67 0.177745 4 C d 1 85 -0.177745 5 C d 1
Vector 141 Occ=0.000000D+00 E= 1.292823D+00 Symmetry=b1u
MO Center= -1.6D-14, 5.0D-13, -3.7D-17, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.308761 4 C d 1 85 -0.308761 5 C d 1
13 0.260886 1 C d 1 31 -0.260886 2 C d 1
139 0.260886 8 C d 1 157 -0.260886 9 C d 1
47 0.184736 3 C d -1 101 0.184736 6 C d -1
119 -0.184736 7 C d -1 173 -0.184736 10 C d -1
Vector 142 Occ=0.000000D+00 E= 1.292907D+00 Symmetry=au
MO Center= 1.7D-13, 6.0D-13, 2.1D-16, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 0.289744 13 H pz 200 -0.289744 14 H pz
205 0.289744 15 H pz 220 -0.289744 18 H pz
49 0.232862 3 C d 1 103 0.232862 6 C d 1
121 -0.232862 7 C d 1 175 -0.232862 10 C d 1
65 0.159824 4 C d -1 83 -0.159824 5 C d -1
Vector 143 Occ=0.000000D+00 E= 1.318876D+00 Symmetry=b3g
MO Center= -2.8D-13, -4.4D-13, -2.8D-17, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.279683 4 C d -1 83 0.279683 5 C d -1
47 -0.244200 3 C d -1 101 -0.244200 6 C d -1
119 -0.244200 7 C d -1 173 -0.244200 10 C d -1
11 0.202785 1 C d -1 29 0.202785 2 C d -1
137 0.202785 8 C d -1 155 0.202785 9 C d -1
Vector 144 Occ=0.000000D+00 E= 1.323568D+00 Symmetry=b2g
MO Center= 1.6D-13, -3.9D-13, -2.8D-17, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.617083 4 C pz 90 -0.617083 5 C pz
185 -0.241431 11 H pz 190 0.241431 12 H pz
210 -0.241431 16 H pz 215 0.241431 17 H pz
54 -0.220177 3 C pz 108 0.220177 6 C pz
126 0.220177 7 C pz 180 -0.220177 10 C pz
Vector 145 Occ=0.000000D+00 E= 1.323762D+00 Symmetry=ag
MO Center= -2.3D-14, 5.6D-14, 1.7D-17, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.952806 3 C px 97 -2.952806 6 C px
115 -2.952806 7 C px 169 2.952806 10 C px
61 -2.504574 4 C px 79 2.504574 5 C px
51 2.076488 3 C s 105 2.076488 6 C s
123 2.076488 7 C s 177 2.076488 10 C s
Vector 146 Occ=0.000000D+00 E= 1.333199D+00 Symmetry=b3g
MO Center= 8.1D-14, -9.0D-14, -4.2D-18, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.271295 1 C d 1 31 -0.271295 2 C d 1
139 -0.271295 8 C d 1 157 0.271295 9 C d 1
185 -0.217796 11 H pz 190 -0.217796 12 H pz
210 0.217796 16 H pz 215 0.217796 17 H pz
195 0.207823 13 H pz 200 0.207823 14 H pz
Vector 147 Occ=0.000000D+00 E= 1.345301D+00 Symmetry=b2u
MO Center= 1.2D-12, -1.2D-14, 3.7D-17, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.855271 3 C s 93 5.855271 6 C s
111 -5.855271 7 C s 165 -5.855271 10 C s
62 4.949441 4 C py 80 4.949441 5 C py
43 4.784961 3 C px 97 -4.784961 6 C px
115 4.784961 7 C px 169 -4.784961 10 C px
Vector 148 Occ=0.000000D+00 E= 1.379631D+00 Symmetry=b1u
MO Center= 6.1D-14, -3.6D-13, 3.8D-18, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 -0.298212 13 H pz 200 -0.298212 14 H pz
205 -0.298212 15 H pz 220 -0.298212 18 H pz
67 0.277146 4 C d 1 85 -0.277146 5 C d 1
45 0.169528 3 C pz 99 0.169528 6 C pz
117 0.169528 7 C pz 171 0.169528 10 C pz
Vector 149 Occ=0.000000D+00 E= 1.384228D+00 Symmetry=au
MO Center= 2.7D-13, -1.7D-13, -4.0D-16, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.257282 3 C d -1 65 -0.258308 4 C d -1
83 0.258308 5 C d -1 101 -0.257282 6 C d -1
119 -0.257282 7 C d -1 173 0.257282 10 C d -1
185 -0.232483 11 H pz 190 0.232483 12 H pz
210 0.232483 16 H pz 215 -0.232483 17 H pz
Vector 150 Occ=0.000000D+00 E= 1.407504D+00 Symmetry=b1g
MO Center= -5.9D-14, 2.2D-11, 3.5D-16, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 5.702612 3 C py 107 -5.702612 6 C py
125 -5.702612 7 C py 179 5.702612 10 C py
62 -5.626181 4 C py 80 5.626181 5 C py
16 -4.540713 1 C px 34 -4.540713 2 C px
142 4.540713 8 C px 160 4.540713 9 C px
Vector 151 Occ=0.000000D+00 E= 1.420374D+00 Symmetry=b3u
MO Center= 6.4D-13, -2.0D-11, 7.7D-17, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 13.025615 4 C px 79 13.025615 5 C px
15 10.555961 1 C s 33 -10.555961 2 C s
69 10.557153 4 C s 87 -10.557153 5 C s
141 10.555961 8 C s 159 -10.555961 9 C s
39 6.788310 3 C s 93 -6.788310 6 C s
Vector 152 Occ=0.000000D+00 E= 1.601378D+00 Symmetry=b3u
MO Center= 7.7D-13, -1.4D-12, -3.5D-18, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 23.259170 4 C s 75 -23.259170 5 C s
3 -12.858112 1 C s 21 12.858112 2 C s
129 -12.858112 8 C s 147 12.858112 9 C s
39 -10.129316 3 C s 93 10.129316 6 C s
111 10.129316 7 C s 165 -10.129316 10 C s
Vector 153 Occ=0.000000D+00 E= 1.658711D+00 Symmetry=b1g
MO Center= -1.8D-12, 1.0D-12, -1.3D-16, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.564108 3 C s 93 -18.564108 6 C s
111 18.564108 7 C s 165 -18.564108 10 C s
62 18.108383 4 C py 80 -18.108383 5 C py
3 14.394037 1 C s 21 -14.394037 2 C s
129 -14.394037 8 C s 147 14.394037 9 C s
Vector 154 Occ=0.000000D+00 E= 1.709944D+00 Symmetry=ag
MO Center= 1.8D-14, -3.4D-14, 6.0D-18, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 4.719452 4 C s 87 4.719452 5 C s
51 -2.476490 3 C s 105 -2.476490 6 C s
123 -2.476490 7 C s 177 -2.476490 10 C s
70 -0.664290 4 C px 88 0.664290 5 C px
52 -0.598809 3 C px 106 0.598809 6 C px
Vector 155 Occ=0.000000D+00 E= 1.711184D+00 Symmetry=b2g
MO Center= -3.0D-15, -6.0D-14, 3.7D-17, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.277229 4 C pz 81 -1.277229 5 C pz
45 -0.857737 3 C pz 99 0.857737 6 C pz
117 0.857737 7 C pz 171 -0.857737 10 C pz
9 -0.711214 1 C pz 27 0.711214 2 C pz
135 -0.711214 8 C pz 153 0.711214 9 C pz
Vector 156 Occ=0.000000D+00 E= 1.720525D+00 Symmetry=b2u
MO Center= -6.2D-13, 5.3D-13, 2.1D-17, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.212800 3 C s 105 1.212800 6 C s
123 -1.212800 7 C s 177 -1.212800 10 C s
44 -0.836578 3 C py 98 -0.836578 6 C py
116 -0.836578 7 C py 170 -0.836578 10 C py
15 -0.726332 1 C s 33 -0.726332 2 C s
Vector 157 Occ=0.000000D+00 E= 1.751764D+00 Symmetry=ag
MO Center= -1.3D-14, -2.5D-13, 2.1D-17, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.931785 4 C s 87 1.931785 5 C s
51 -0.879093 3 C s 105 -0.879093 6 C s
123 -0.879093 7 C s 177 -0.879093 10 C s
3 -0.685401 1 C s 21 -0.685401 2 C s
39 0.686993 3 C s 93 0.686993 6 C s
Vector 158 Occ=0.000000D+00 E= 1.756331D+00 Symmetry=au
MO Center= 3.9D-14, 3.3D-13, 8.7D-17, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.688392 1 C pz 27 -0.688392 2 C pz
135 -0.688392 8 C pz 153 0.688392 9 C pz
18 -0.463949 1 C pz 36 0.463949 2 C pz
144 0.463949 8 C pz 162 -0.463949 9 C pz
45 0.447159 3 C pz 99 -0.447159 6 C pz
Vector 159 Occ=0.000000D+00 E= 1.779985D+00 Symmetry=b1u
MO Center= 1.8D-14, 9.7D-14, 1.4D-18, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.471716 3 C pz 99 0.471716 6 C pz
117 0.471716 7 C pz 171 0.471716 10 C pz
63 -0.416064 4 C pz 81 -0.416064 5 C pz
67 -0.388617 4 C d 1 85 0.388617 5 C d 1
195 -0.285595 13 H pz 200 -0.285595 14 H pz
Vector 160 Occ=0.000000D+00 E= 1.818706D+00 Symmetry=b2g
MO Center= 1.8D-14, -2.5D-13, 7.2D-17, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.674154 4 C pz 90 -0.674154 5 C pz
63 -0.527369 4 C pz 81 0.527369 5 C pz
9 -0.360266 1 C pz 27 0.360266 2 C pz
135 -0.360266 8 C pz 153 0.360266 9 C pz
47 0.353704 3 C d -1 101 -0.353704 6 C d -1
Vector 161 Occ=0.000000D+00 E= 1.819231D+00 Symmetry=b2u
MO Center= -2.6D-12, -7.0D-12, 3.6D-17, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.391776 3 C s 105 3.391776 6 C s
123 -3.391776 7 C s 177 -3.391776 10 C s
15 -1.959358 1 C s 33 -1.959358 2 C s
141 1.959358 8 C s 159 1.959358 9 C s
71 1.537631 4 C py 89 1.537631 5 C py
Vector 162 Occ=0.000000D+00 E= 1.821479D+00 Symmetry=b1g
MO Center= 1.3D-12, 4.9D-13, 5.1D-17, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 5.614421 4 C py 89 -5.614421 5 C py
39 4.364281 3 C s 93 -4.364281 6 C s
111 4.364281 7 C s 165 -4.364281 10 C s
3 4.335666 1 C s 21 -4.335666 2 C s
129 -4.335666 8 C s 147 4.335666 9 C s
Vector 163 Occ=0.000000D+00 E= 1.829378D+00 Symmetry=ag
MO Center= -3.2D-14, 6.7D-12, 1.6D-17, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 9.505272 4 C s 87 9.505272 5 C s
51 -5.476691 3 C s 105 -5.476691 6 C s
123 -5.476691 7 C s 177 -5.476691 10 C s
70 -2.192785 4 C px 88 2.192785 5 C px
57 1.555790 4 C s 75 1.555790 5 C s
Vector 164 Occ=0.000000D+00 E= 1.835516D+00 Symmetry=b2u
MO Center= 2.6D-12, 1.1D-12, 3.8D-16, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.682412 1 C s 33 2.682412 2 C s
141 -2.682412 8 C s 159 -2.682412 9 C s
51 -2.498418 3 C s 105 -2.498418 6 C s
123 2.498418 7 C s 177 2.498418 10 C s
39 2.136729 3 C s 93 2.136729 6 C s
Vector 165 Occ=0.000000D+00 E= 1.838128D+00 Symmetry=b3g
MO Center= -5.4D-14, -9.8D-14, -4.4D-16, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.404242 4 C d -1 83 0.404242 5 C d -1
45 0.368201 3 C pz 99 0.368201 6 C pz
117 -0.368201 7 C pz 171 -0.368201 10 C pz
195 -0.356031 13 H pz 200 -0.356031 14 H pz
205 0.356031 15 H pz 220 0.356031 18 H pz
Vector 166 Occ=0.000000D+00 E= 1.860645D+00 Symmetry=ag
MO Center= 2.7D-14, -1.1D-12, -4.9D-18, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.713738 3 C s 105 2.713738 6 C s
123 2.713738 7 C s 177 2.713738 10 C s
15 -2.365687 1 C s 33 -2.365687 2 C s
141 -2.365687 8 C s 159 -2.365687 9 C s
44 0.858748 3 C py 98 0.858748 6 C py
Vector 167 Occ=0.000000D+00 E= 1.876819D+00 Symmetry=b1g
MO Center= -1.3D-12, -1.0D-10, -1.4D-16, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.093096 3 C s 93 -6.093096 6 C s
111 6.093096 7 C s 165 -6.093096 10 C s
62 5.687931 4 C py 80 -5.687931 5 C py
71 4.545595 4 C py 89 -4.545595 5 C py
15 -2.180764 1 C s 33 2.180764 2 C s
Vector 168 Occ=0.000000D+00 E= 1.879847D+00 Symmetry=b3u
MO Center= -2.5D-12, 1.0D-10, 2.8D-17, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 8.906890 4 C px 88 8.906890 5 C px
15 5.673043 1 C s 33 -5.673043 2 C s
141 5.673043 8 C s 159 -5.673043 9 C s
69 4.895743 4 C s 87 -4.895743 5 C s
57 -4.230319 4 C s 75 4.230319 5 C s
Vector 169 Occ=0.000000D+00 E= 1.883941D+00 Symmetry=b3u
MO Center= -6.6D-13, -1.4D-12, -1.4D-17, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.154088 1 C s 33 -2.154088 2 C s
141 2.154088 8 C s 159 -2.154088 9 C s
51 -1.655133 3 C s 105 1.655133 6 C s
123 1.655133 7 C s 177 -1.655133 10 C s
16 -1.278773 1 C px 34 -1.278773 2 C px
Vector 170 Occ=0.000000D+00 E= 1.895549D+00 Symmetry=b2u
MO Center= 7.9D-13, -2.9D-15, 2.1D-17, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 2.778753 1 C s 21 2.778753 2 C s
129 -2.778753 8 C s 147 -2.778753 9 C s
39 -2.164473 3 C s 93 -2.164473 6 C s
111 2.164473 7 C s 165 2.164473 10 C s
44 1.733147 3 C py 98 1.733147 6 C py
Vector 171 Occ=0.000000D+00 E= 1.973543D+00 Symmetry=au
MO Center= -6.6D-13, 5.7D-14, -4.6D-17, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 0.363355 13 H pz 200 -0.363355 14 H pz
205 0.363355 15 H pz 220 -0.363355 18 H pz
49 -0.265483 3 C d 1 103 -0.265483 6 C d 1
121 0.265483 7 C d 1 175 0.265483 10 C d 1
65 -0.257451 4 C d -1 83 0.257451 5 C d -1
Vector 172 Occ=0.000000D+00 E= 1.984464D+00 Symmetry=b3g
MO Center= 6.5D-13, 1.4D-11, 3.4D-17, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.407685 11 H pz 190 0.407685 12 H pz
210 -0.407685 16 H pz 215 -0.407685 17 H pz
11 0.270323 1 C d -1 29 0.270323 2 C d -1
137 0.270323 8 C d -1 155 0.270323 9 C d -1
13 0.219843 1 C d 1 31 -0.219843 2 C d 1
Vector 173 Occ=0.000000D+00 E= 1.986887D+00 Symmetry=b1u
MO Center= -1.3D-13, -1.4D-11, -2.8D-17, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.395645 11 H pz 190 0.395645 12 H pz
210 0.395645 16 H pz 215 0.395645 17 H pz
11 0.288873 1 C d -1 29 0.288873 2 C d -1
137 -0.288873 8 C d -1 155 -0.288873 9 C d -1
195 0.225907 13 H pz 200 0.225907 14 H pz
Vector 174 Occ=0.000000D+00 E= 1.992148D+00 Symmetry=ag
MO Center= 1.3D-12, -1.2D-13, 3.2D-17, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 4.579885 4 C s 75 4.579885 5 C s
69 -2.795843 4 C s 87 -2.795843 5 C s
61 -2.587205 4 C px 79 2.587205 5 C px
44 -2.186666 3 C py 98 -2.186666 6 C py
116 2.186666 7 C py 170 2.186666 10 C py
Vector 175 Occ=0.000000D+00 E= 1.998851D+00 Symmetry=b3u
MO Center= -7.2D-14, 1.3D-12, -7.4D-18, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 7.542110 4 C s 87 -7.542110 5 C s
15 7.483955 1 C s 33 -7.483955 2 C s
141 7.483955 8 C s 159 -7.483955 9 C s
57 -3.214797 4 C s 75 3.214797 5 C s
53 -2.867937 3 C py 107 2.867937 6 C py
Vector 176 Occ=0.000000D+00 E= 2.058008D+00 Symmetry=ag
MO Center= 2.6D-12, 5.8D-12, 2.1D-17, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 9.805513 4 C s 87 9.805513 5 C s
51 -8.044012 3 C s 105 -8.044012 6 C s
123 -8.044012 7 C s 177 -8.044012 10 C s
15 3.136913 1 C s 33 3.136913 2 C s
141 3.136913 8 C s 159 3.136913 9 C s
Vector 177 Occ=0.000000D+00 E= 2.078769D+00 Symmetry=b2g
MO Center= -1.1D-14, -6.0D-14, 8.3D-17, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.930569 4 C pz 90 -0.930569 5 C pz
49 -0.387211 3 C d 1 103 -0.387211 6 C d 1
121 -0.387211 7 C d 1 175 -0.387211 10 C d 1
195 0.351772 13 H pz 200 -0.351772 14 H pz
205 -0.351772 15 H pz 220 0.351772 18 H pz
Vector 178 Occ=0.000000D+00 E= 2.113943D+00 Symmetry=b2u
MO Center= -5.4D-12, -6.1D-12, 1.8D-18, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.834148 3 C s 105 10.834148 6 C s
123 -10.834148 7 C s 177 -10.834148 10 C s
15 -5.607066 1 C s 33 -5.607066 2 C s
141 5.607066 8 C s 159 5.607066 9 C s
71 4.394841 4 C py 89 4.394841 5 C py
Vector 179 Occ=0.000000D+00 E= 2.149590D+00 Symmetry=b1g
MO Center= 4.5D-12, 3.8D-13, -1.1D-16, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 5.984007 4 C py 80 -5.984007 5 C py
71 4.836199 4 C py 89 -4.836199 5 C py
44 3.437057 3 C py 51 3.447585 3 C s
98 -3.437057 6 C py 105 -3.447585 6 C s
116 -3.437057 7 C py 123 3.447585 7 C s
Vector 180 Occ=0.000000D+00 E= 2.177769D+00 Symmetry=b3u
MO Center= -1.1D-12, 3.6D-13, -6.4D-18, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 16.500197 4 C px 88 16.500197 5 C px
53 9.036899 3 C py 107 -9.036899 6 C py
125 9.036899 7 C py 179 -9.036899 10 C py
16 -8.605319 1 C px 34 -8.605319 2 C px
142 -8.605319 8 C px 160 -8.605319 9 C px
Vector 181 Occ=0.000000D+00 E= 2.187199D+00 Symmetry=b1g
MO Center= 1.1D-12, -1.5D-13, 5.0D-17, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 5.933714 3 C py 107 -5.933714 6 C py
125 -5.933714 7 C py 179 5.933714 10 C py
16 -4.358401 1 C px 34 -4.358401 2 C px
142 4.358401 8 C px 160 4.358401 9 C px
17 -2.256743 1 C py 35 2.256743 2 C py
Vector 182 Occ=0.000000D+00 E= 2.188243D+00 Symmetry=b2u
MO Center= 1.7D-13, -3.6D-13, 9.6D-18, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.622421 3 C s 105 5.622421 6 C s
123 -5.622421 7 C s 177 -5.622421 10 C s
15 -3.578126 1 C s 33 -3.578126 2 C s
141 3.578126 8 C s 159 3.578126 9 C s
52 2.378819 3 C px 106 -2.378819 6 C px
Vector 183 Occ=0.000000D+00 E= 2.203016D+00 Symmetry=b1u
MO Center= 9.1D-14, 7.3D-14, 5.4D-15, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -0.351479 3 C d 1 103 0.351479 6 C d 1
121 0.351479 7 C d 1 175 -0.351479 10 C d 1
47 0.324468 3 C d -1 101 0.324468 6 C d -1
119 -0.324468 7 C d -1 173 -0.324468 10 C d -1
195 0.251671 13 H pz 200 0.251671 14 H pz
Vector 184 Occ=0.000000D+00 E= 2.203163D+00 Symmetry=ag
MO Center= -1.0D-13, 3.0D-13, -5.4D-15, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 4.274350 4 C s 75 4.274350 5 C s
3 -1.790419 1 C s 21 -1.790419 2 C s
44 -1.795234 3 C py 98 -1.795234 6 C py
116 1.795234 7 C py 129 -1.790419 8 C s
147 -1.790419 9 C s 170 1.795234 10 C py
Vector 185 Occ=0.000000D+00 E= 2.204827D+00 Symmetry=b3u
MO Center= -1.4D-13, -2.6D-13, 1.0D-16, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.838114 4 C s 75 -2.838114 5 C s
61 2.493808 4 C px 79 2.493808 5 C px
3 -2.193318 1 C s 21 2.193318 2 C s
129 -2.193318 8 C s 147 2.193318 9 C s
69 -2.137584 4 C s 87 2.137584 5 C s
Vector 186 Occ=0.000000D+00 E= 2.262726D+00 Symmetry=b1g
MO Center= -4.7D-14, -8.5D-14, 2.0D-17, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 12.197731 4 C py 89 -12.197731 5 C py
53 8.348824 3 C py 107 -8.348824 6 C py
125 -8.348824 7 C py 179 8.348824 10 C py
16 -7.307126 1 C px 34 -7.307126 2 C px
142 7.307126 8 C px 160 7.307126 9 C px
Vector 187 Occ=0.000000D+00 E= 2.269076D+00 Symmetry=b2u
MO Center= 9.1D-14, 4.8D-13, 1.7D-17, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.718382 3 C s 105 2.718382 6 C s
123 -2.718382 7 C s 177 -2.718382 10 C s
62 2.209150 4 C py 80 2.209150 5 C py
3 2.170384 1 C s 21 2.170384 2 C s
129 -2.170384 8 C s 147 -2.170384 9 C s
Vector 188 Occ=0.000000D+00 E= 2.277563D+00 Symmetry=b2g
MO Center= -1.6D-14, 1.6D-13, -1.1D-16, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.647523 4 C d 1 85 0.647523 5 C d 1
72 0.549603 4 C pz 90 -0.549603 5 C pz
13 0.288199 1 C d 1 31 0.288199 2 C d 1
139 0.288199 8 C d 1 157 0.288199 9 C d 1
11 -0.244948 1 C d -1 29 0.244948 2 C d -1
Vector 189 Occ=0.000000D+00 E= 2.319433D+00 Symmetry=b3g
MO Center= 6.1D-14, 4.7D-13, -6.5D-17, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.442547 3 C d -1 101 0.442547 6 C d -1
119 0.442547 7 C d -1 173 0.442547 10 C d -1
11 0.334315 1 C d -1 29 0.334315 2 C d -1
137 0.334315 8 C d -1 155 0.334315 9 C d -1
65 0.265127 4 C d -1 83 0.265127 5 C d -1
Vector 190 Occ=0.000000D+00 E= 2.321077D+00 Symmetry=au
MO Center= -1.2D-13, -3.0D-14, 3.9D-17, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.470230 1 C d 1 31 0.470230 2 C d 1
139 -0.470230 8 C d 1 157 -0.470230 9 C d 1
65 -0.394639 4 C d -1 83 0.394639 5 C d -1
185 0.194963 11 H pz 190 -0.194963 12 H pz
210 -0.194963 16 H pz 215 0.194963 17 H pz
Vector 191 Occ=0.000000D+00 E= 2.385063D+00 Symmetry=b3u
MO Center= 1.0D-12, 6.6D-12, 6.8D-18, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 7.640660 4 C s 87 -7.640660 5 C s
15 7.345278 1 C s 33 -7.345278 2 C s
141 7.345278 8 C s 159 -7.345278 9 C s
61 6.909439 4 C px 79 6.909439 5 C px
39 3.720568 3 C s 93 -3.720568 6 C s
Vector 192 Occ=0.000000D+00 E= 2.392617D+00 Symmetry=b1u
MO Center= -5.5D-14, -3.2D-13, 5.1D-17, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.375820 3 C d -1 101 0.375820 6 C d -1
119 -0.375820 7 C d -1 173 -0.375820 10 C d -1
11 0.348261 1 C d -1 29 0.348261 2 C d -1
137 -0.348261 8 C d -1 155 -0.348261 9 C d -1
49 0.297549 3 C d 1 103 -0.297549 6 C d 1
Vector 193 Occ=0.000000D+00 E= 2.412742D+00 Symmetry=b1g
MO Center= 1.5D-13, -6.1D-12, -2.2D-18, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.535024 3 C py 107 -2.535024 6 C py
125 -2.535024 7 C py 179 2.535024 10 C py
71 2.061392 4 C py 89 -2.061392 5 C py
16 -1.394998 1 C px 34 -1.394998 2 C px
142 1.394998 8 C px 160 1.394998 9 C px
Vector 194 Occ=0.000000D+00 E= 2.424540D+00 Symmetry=ag
MO Center= -4.0D-13, -7.5D-14, -3.9D-17, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -4.284101 4 C s 87 -4.284101 5 C s
51 3.913382 3 C s 105 3.913382 6 C s
123 3.913382 7 C s 177 3.913382 10 C s
57 -2.560940 4 C s 75 -2.560940 5 C s
15 -1.768728 1 C s 33 -1.768728 2 C s
Vector 195 Occ=0.000000D+00 E= 2.426937D+00 Symmetry=b3g
MO Center= -5.9D-14, -2.5D-13, -1.9D-17, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.454363 4 C d -1 83 -0.454363 5 C d -1
49 0.438022 3 C d 1 103 -0.438022 6 C d 1
121 0.438022 7 C d 1 175 -0.438022 10 C d 1
195 -0.231156 13 H pz 200 -0.231156 14 H pz
205 0.231156 15 H pz 220 0.231156 18 H pz
Vector 196 Occ=0.000000D+00 E= 2.478857D+00 Symmetry=b2g
MO Center= 6.7D-14, 1.8D-13, -1.1D-16, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.427609 1 C d 1 31 0.427609 2 C d 1
139 0.427609 8 C d 1 157 0.427609 9 C d 1
72 0.418274 4 C pz 90 -0.418274 5 C pz
11 0.309317 1 C d -1 29 -0.309317 2 C d -1
137 -0.309317 8 C d -1 155 0.309317 9 C d -1
Vector 197 Occ=0.000000D+00 E= 2.531203D+00 Symmetry=au
MO Center= 1.2D-13, -5.2D-14, 1.2D-17, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.468184 1 C d -1 29 -0.468184 2 C d -1
137 0.468184 8 C d -1 155 -0.468184 9 C d -1
49 -0.301129 3 C d 1 103 -0.301129 6 C d 1
121 0.301129 7 C d 1 175 0.301129 10 C d 1
47 -0.261163 3 C d -1 101 0.261163 6 C d -1
Vector 198 Occ=0.000000D+00 E= 2.573887D+00 Symmetry=b3u
MO Center= -7.3D-14, 6.0D-14, 8.1D-18, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 7.955404 4 C s 75 -7.955404 5 C s
15 -5.672026 1 C s 33 5.672026 2 C s
141 -5.672026 8 C s 159 5.672026 9 C s
69 -4.602349 4 C s 87 4.602349 5 C s
61 3.586321 4 C px 79 3.586321 5 C px
Vector 199 Occ=0.000000D+00 E= 2.630900D+00 Symmetry=b2u
MO Center= -2.0D-15, 1.4D-15, 7.1D-18, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.458674 3 C s 93 3.458674 6 C s
111 -3.458674 7 C s 165 -3.458674 10 C s
51 -2.189603 3 C s 105 -2.189603 6 C s
123 2.189603 7 C s 177 2.189603 10 C s
62 1.965550 4 C py 80 1.965550 5 C py
Vector 200 Occ=0.000000D+00 E= 2.643146D+00 Symmetry=b1g
MO Center= 2.5D-14, 2.3D-13, 2.4D-17, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 3.218398 1 C s 21 -3.218398 2 C s
129 -3.218398 8 C s 147 3.218398 9 C s
71 1.894149 4 C py 89 -1.894149 5 C py
15 -1.882399 1 C s 33 1.882399 2 C s
141 1.882399 8 C s 159 -1.882399 9 C s
Vector 201 Occ=0.000000D+00 E= 2.654232D+00 Symmetry=au
MO Center= 4.5D-14, 1.9D-14, 2.9D-17, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.521808 4 C d -1 83 -0.521808 5 C d -1
13 0.346140 1 C d 1 31 0.346140 2 C d 1
139 -0.346140 8 C d 1 157 -0.346140 9 C d 1
47 0.322261 3 C d -1 101 -0.322261 6 C d -1
119 -0.322261 7 C d -1 173 0.322261 10 C d -1
Vector 202 Occ=0.000000D+00 E= 2.677571D+00 Symmetry=ag
MO Center= -4.5D-14, -3.6D-14, 6.1D-18, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 3.913200 4 C s 75 3.913200 5 C s
39 -3.337395 3 C s 93 -3.337395 6 C s
111 -3.337395 7 C s 165 -3.337395 10 C s
51 1.633286 3 C s 105 1.633286 6 C s
123 1.633286 7 C s 177 1.633286 10 C s
Vector 203 Occ=0.000000D+00 E= 2.690355D+00 Symmetry=b2g
MO Center= 5.9D-14, -3.3D-13, -3.0D-17, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.515560 4 C d 1 85 0.515560 5 C d 1
47 -0.381268 3 C d -1 101 0.381268 6 C d -1
119 -0.381268 7 C d -1 173 0.381268 10 C d -1
11 0.291870 1 C d -1 29 -0.291870 2 C d -1
137 -0.291870 8 C d -1 155 0.291870 9 C d -1
Vector 204 Occ=0.000000D+00 E= 2.758827D+00 Symmetry=b2u
MO Center= 2.5D-14, -2.9D-14, -1.9D-18, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.404419 3 C s 105 3.404419 6 C s
123 -3.404419 7 C s 177 -3.404419 10 C s
71 1.265150 4 C py 89 1.265150 5 C py
52 1.185530 3 C px 106 -1.185530 6 C px
124 1.185530 7 C px 178 -1.185530 10 C px
Vector 205 Occ=0.000000D+00 E= 2.787362D+00 Symmetry=ag
MO Center= 5.7D-13, 1.8D-12, -5.5D-18, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.665161 4 C s 87 1.665161 5 C s
51 -1.294692 3 C s 105 -1.294692 6 C s
123 -1.294692 7 C s 177 -1.294692 10 C s
3 -0.800030 1 C s 21 -0.800030 2 C s
129 -0.800030 8 C s 147 -0.800030 9 C s
Vector 206 Occ=0.000000D+00 E= 2.803693D+00 Symmetry=b2u
MO Center= -8.1D-14, -1.8D-12, -8.6D-18, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.540214 4 C py 89 1.540214 5 C py
15 1.109447 1 C s 33 1.109447 2 C s
141 -1.109447 8 C s 159 -1.109447 9 C s
182 0.815446 11 H s 187 0.815446 12 H s
207 -0.815446 16 H s 212 -0.815446 17 H s
Vector 207 Occ=0.000000D+00 E= 2.814581D+00 Symmetry=b3u
MO Center= -6.5D-13, -2.7D-13, -1.4D-17, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.833357 4 C px 79 2.833357 5 C px
15 -1.592955 1 C s 33 1.592955 2 C s
141 -1.592955 8 C s 159 1.592955 9 C s
3 1.325232 1 C s 21 -1.325232 2 C s
129 1.325232 8 C s 147 -1.325232 9 C s
Vector 208 Occ=0.000000D+00 E= 2.829295D+00 Symmetry=b1g
MO Center= -6.4D-14, -1.1D-13, 1.1D-17, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.374314 3 C py 107 -4.374314 6 C py
125 -4.374314 7 C py 179 4.374314 10 C py
16 -3.510143 1 C px 34 -3.510143 2 C px
142 3.510143 8 C px 160 3.510143 9 C px
71 3.460700 4 C py 89 -3.460700 5 C py
Vector 209 Occ=0.000000D+00 E= 2.912565D+00 Symmetry=b3u
MO Center= -1.8D-14, -1.4D-13, 3.0D-17, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 6.053113 4 C s 75 -6.053113 5 C s
39 -4.577613 3 C s 93 4.577613 6 C s
111 4.577613 7 C s 165 -4.577613 10 C s
3 -4.041295 1 C s 21 4.041295 2 C s
129 -4.041295 8 C s 147 4.041295 9 C s
Vector 210 Occ=0.000000D+00 E= 2.923441D+00 Symmetry=ag
MO Center= 1.0D-13, -2.9D-13, -5.4D-19, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.766452 1 C s 33 1.766452 2 C s
141 1.766452 8 C s 159 1.766452 9 C s
51 -1.377422 3 C s 105 -1.377422 6 C s
123 -1.377422 7 C s 177 -1.377422 10 C s
70 0.773154 4 C px 88 -0.773154 5 C px
Vector 211 Occ=0.000000D+00 E= 2.947099D+00 Symmetry=b3u
MO Center= -1.7D-16, -3.6D-14, 6.4D-17, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 4.601482 1 C s 33 -4.601482 2 C s
141 4.601482 8 C s 159 -4.601482 9 C s
61 4.494894 4 C px 79 4.494894 5 C px
69 3.568747 4 C s 87 -3.568747 5 C s
57 3.334745 4 C s 75 -3.334745 5 C s
Vector 212 Occ=0.000000D+00 E= 3.014534D+00 Symmetry=b1g
MO Center= -5.9D-15, 3.8D-14, 2.0D-19, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.293771 4 C py 80 -2.293771 5 C py
53 -2.050308 3 C py 107 2.050308 6 C py
125 2.050308 7 C py 179 -2.050308 10 C py
39 1.728298 3 C s 93 -1.728298 6 C s
111 1.728298 7 C s 165 -1.728298 10 C s
Vector 213 Occ=0.000000D+00 E= 3.103317D+00 Symmetry=b1g
MO Center= -2.1D-13, 1.8D-13, 5.0D-18, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.218122 1 C px 34 1.218122 2 C px
142 -1.218122 8 C px 160 -1.218122 9 C px
53 -1.193159 3 C py 107 1.193159 6 C py
125 1.193159 7 C py 179 -1.193159 10 C py
62 -0.911426 4 C py 80 0.911426 5 C py
Vector 214 Occ=0.000000D+00 E= 3.147482D+00 Symmetry=b2u
MO Center= 7.1D-14, 4.7D-12, -3.1D-19, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.007826 3 C s 105 4.007826 6 C s
123 -4.007826 7 C s 177 -4.007826 10 C s
15 -2.393681 1 C s 33 -2.393681 2 C s
141 2.393681 8 C s 159 2.393681 9 C s
52 1.535256 3 C px 106 -1.535256 6 C px
Vector 215 Occ=0.000000D+00 E= 3.168959D+00 Symmetry=ag
MO Center= -3.8D-14, -4.4D-12, -8.4D-19, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -2.551540 4 C s 87 -2.551540 5 C s
51 2.480937 3 C s 105 2.480937 6 C s
123 2.480937 7 C s 177 2.480937 10 C s
15 -1.207990 1 C s 33 -1.207990 2 C s
141 -1.207990 8 C s 159 -1.207990 9 C s
Vector 216 Occ=0.000000D+00 E= 3.265098D+00 Symmetry=b3u
MO Center= 3.4D-14, -1.2D-13, -3.0D-18, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.590908 1 C s 33 -2.590908 2 C s
141 2.590908 8 C s 159 -2.590908 9 C s
69 2.358375 4 C s 87 -2.358375 5 C s
61 -1.551963 4 C px 79 -1.551963 5 C px
57 -1.156887 4 C s 75 1.156887 5 C s
Vector 217 Occ=0.000000D+00 E= 3.550130D+00 Symmetry=b3u
MO Center= 2.6D-14, -1.3D-13, 1.5D-18, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 -2.419162 4 C s 75 2.419162 5 C s
15 2.392030 1 C s 33 -2.392030 2 C s
141 2.392030 8 C s 159 -2.392030 9 C s
69 2.360085 4 C s 87 -2.360085 5 C s
3 1.359197 1 C s 21 -1.359197 2 C s
Vector 218 Occ=0.000000D+00 E= 3.669036D+00 Symmetry=b1g
MO Center= 8.1D-14, -1.1D-15, 5.1D-19, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.150554 3 C s 93 -2.150554 6 C s
111 2.150554 7 C s 165 -2.150554 10 C s
3 1.961224 1 C s 21 -1.961224 2 C s
129 -1.961224 8 C s 147 1.961224 9 C s
62 1.861344 4 C py 80 -1.861344 5 C py
center of mass
--------------
x = 0.00000000 y = -0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
1471.137639004268 0.000000000000 0.000000000000
0.000000000000 579.910694583715 0.000000000000
0.000000000000 0.000000000000 2051.048333587983
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -34.000000 -34.000000 68.000000
1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000
1 0 1 0 0.000000 0.000000 0.000000 -0.000000
1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 2 0 0 -38.491559 -191.756866 -191.756866 345.022173
2 1 1 0 0.000000 0.000000 0.000000 -0.000000
2 1 0 1 0.000000 0.000000 0.000000 0.000000
2 0 2 0 -38.255730 -432.962018 -432.962018 827.668306
2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 0 2 -48.341100 -24.170550 -24.170550 0.000000
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 18
No. of electrons : 68
Alpha electrons : 34
Beta electrons : 34
Charge : 0
Spin multiplicity: 1
Use of symmetry is: on ; symmetry adaption is: on
Maximum number of iterations: 50
AO basis - number of functions: 220
number of shells: 104
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 237
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters 50 iters 50 iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
naphthalene in ma-SVP basis set
charge = 0.00
wavefunction = closed shell
Using symmetry
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 1.342922 -4.603455 0.000000 0.002080 -0.002869 0.000000
2 C -1.342922 -4.603455 0.000000 -0.002080 -0.002869 0.000000
3 C -2.652929 -2.357731 0.000000 -0.003209 -0.000623 0.000000
4 C -1.348598 0.000000 0.000000 -0.000038 0.000000 0.000000
5 C 1.348598 0.000000 0.000000 0.000038 0.000000 -0.000000
6 C 2.652929 -2.357731 0.000000 0.003209 -0.000623 0.000000
7 C 2.652929 2.357731 0.000000 0.003209 0.000623 0.000000
8 C 1.342922 4.603455 0.000000 0.002080 0.002869 0.000000
9 C -1.342922 4.603455 0.000000 -0.002080 0.002869 0.000000
10 C -2.652929 2.357731 0.000000 -0.003209 0.000623 0.000000
11 H 2.354457 -6.396010 0.000000 -0.000851 0.000700 0.000000
12 H -2.354457 -6.396010 0.000000 0.000851 0.000700 0.000000
13 H -4.712440 -2.346055 0.000000 0.001314 0.000165 0.000000
14 H 4.712440 -2.346055 0.000000 -0.001314 0.000165 0.000000
15 H 4.712440 2.346055 0.000000 -0.001314 -0.000165 0.000000
16 H 2.354457 6.396010 0.000000 -0.000851 -0.000700 0.000000
17 H -2.354457 6.396010 0.000000 0.000851 -0.000700 0.000000
18 H -4.712440 2.346055 0.000000 0.001314 -0.000165 0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 1.73 |
----------------------------------------
| WALL | 0.00 | 1.73 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -385.44524119 -5.7D-04 0.00277 0.00091 0.01320 0.03208 20.8
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.42129 0.00216
2 Stretch 1 6 1.37580 0.00234
3 Stretch 1 11 1.08919 -0.00103
4 Stretch 2 3 1.37580 0.00234
5 Stretch 2 12 1.08919 -0.00103
6 Stretch 3 4 1.42585 0.00277
7 Stretch 3 13 1.08986 -0.00131
8 Stretch 4 5 1.42729 0.00198
9 Stretch 4 10 1.42585 0.00277
10 Stretch 5 6 1.42585 0.00277
11 Stretch 5 7 1.42585 0.00277
12 Stretch 6 14 1.08986 -0.00131
13 Stretch 7 8 1.37580 0.00234
14 Stretch 7 15 1.08986 -0.00131
15 Stretch 8 9 1.42129 0.00216
16 Stretch 8 16 1.08919 -0.00103
17 Stretch 9 10 1.37580 0.00234
18 Stretch 9 17 1.08919 -0.00103
19 Stretch 10 18 1.08986 -0.00131
20 Bend 1 2 3 120.25648 -0.00004
21 Bend 1 2 12 119.43595 -0.00019
22 Bend 1 6 5 120.79151 0.00014
23 Bend 1 6 14 120.58130 0.00002
24 Bend 2 1 6 120.25648 -0.00004
25 Bend 2 1 11 119.43595 -0.00019
26 Bend 2 3 4 120.79151 0.00014
27 Bend 2 3 13 120.58130 0.00002
28 Bend 3 2 12 120.30757 0.00024
29 Bend 3 4 5 118.95201 -0.00010
30 Bend 3 4 10 122.09599 0.00020
31 Bend 4 3 13 118.62719 -0.00017
32 Bend 4 5 6 118.95201 -0.00010
33 Bend 4 5 7 118.95201 -0.00010
34 Bend 4 10 9 120.79151 0.00014
35 Bend 4 10 18 118.62719 -0.00017
36 Bend 5 4 10 118.95201 -0.00010
37 Bend 5 6 14 118.62719 -0.00017
38 Bend 5 7 8 120.79151 0.00014
39 Bend 5 7 15 118.62719 -0.00017
40 Bend 6 1 11 120.30757 0.00024
41 Bend 6 5 7 122.09599 0.00020
42 Bend 7 8 9 120.25648 -0.00004
43 Bend 7 8 16 120.30757 0.00024
44 Bend 8 7 15 120.58130 0.00002
45 Bend 8 9 10 120.25648 -0.00004
46 Bend 8 9 17 119.43595 -0.00019
47 Bend 9 8 16 119.43595 -0.00019
48 Bend 9 10 18 120.58130 0.00002
49 Bend 10 9 17 120.30757 0.00024
50 Torsion 1 2 3 4 0.00000 0.00000
51 Torsion 1 2 3 13 180.00000 0.00000
52 Torsion 1 6 5 4 0.00000 0.00000
53 Torsion 1 6 5 7 180.00000 0.00000
54 Torsion 2 1 6 5 0.00000 0.00000
55 Torsion 2 1 6 14 180.00000 0.00000
56 Torsion 2 3 4 5 0.00000 0.00000
57 Torsion 2 3 4 10 180.00000 0.00000
58 Torsion 3 2 1 6 0.00000 -0.00000
59 Torsion 3 2 1 11 180.00000 -0.00000
60 Torsion 3 4 5 6 0.00000 -0.00000
61 Torsion 3 4 5 7 180.00000 -0.00000
62 Torsion 3 4 10 9 180.00000 0.00000
63 Torsion 3 4 10 18 0.00000 -0.00000
64 Torsion 4 3 2 12 180.00000 -0.00000
65 Torsion 4 5 6 14 180.00000 0.00000
66 Torsion 4 5 7 8 0.00000 -0.00000
67 Torsion 4 5 7 15 180.00000 -0.00000
68 Torsion 4 10 9 8 0.00000 -0.00000
69 Torsion 4 10 9 17 180.00000 -0.00000
70 Torsion 5 4 3 13 180.00000 0.00000
71 Torsion 5 4 10 9 0.00000 0.00000
72 Torsion 5 4 10 18 180.00000 -0.00000
73 Torsion 5 6 1 11 180.00000 0.00000
74 Torsion 5 7 8 9 0.00000 0.00000
75 Torsion 5 7 8 16 180.00000 0.00000
76 Torsion 6 1 2 12 180.00000 -0.00000
77 Torsion 6 5 4 10 180.00000 -0.00000
78 Torsion 6 5 7 8 180.00000 -0.00000
79 Torsion 6 5 7 15 0.00000 0.00000
80 Torsion 7 5 4 10 -0.00000 -0.00000
81 Torsion 7 5 6 14 0.00000 0.00000
82 Torsion 7 8 9 10 0.00000 0.00000
83 Torsion 7 8 9 17 180.00000 0.00000
84 Torsion 8 9 10 18 180.00000 0.00000
85 Torsion 9 8 7 15 180.00000 0.00000
86 Torsion 10 4 3 13 0.00000 0.00000
87 Torsion 10 9 8 16 180.00000 0.00000
88 Torsion 11 1 2 12 0.00000 -0.00000
89 Torsion 11 1 6 14 0.00000 -0.00000
90 Torsion 12 2 3 13 0.00000 -0.00000
91 Torsion 15 7 8 16 0.00000 0.00000
92 Torsion 16 8 9 17 -0.00000 0.00000
93 Torsion 17 9 10 18 0.00000 0.00000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
naphthalene in ma-SVP basis set
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C ma-svp 8 18 4s3p1d
H ma-svp 3 5 2s1p
Symmetry analysis of basis
--------------------------
ag 43
au 13
b1g 38
b1u 16
b2g 16
b2u 38
b3g 13
b3u 43
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 18
No. of electrons : 68
Alpha electrons : 34
Beta electrons : 34
Charge : 0
Spin multiplicity: 1
Use of symmetry is: on ; symmetry adaption is: on
Maximum number of iterations: 50
AO basis - number of functions: 220
number of shells: 104
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 237
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters 50 iters 50 iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.40913E-06
Largest S eigenvalue : 3.84584E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
2.41D-06 3.85D-06
Loading old vectors from job with title :
naphthalene in ma-SVP basis set
Symmetry analysis of molecular orbitals - initial
-------------------------------------------------
Numbering of irreducible representations:
1 ag 2 au 3 b1g 4 b1u 5 b2g
6 b2u 7 b3g 8 b3u
Orbital symmetries:
1 ag 2 b3u 3 b2u 4 ag 5 b1g
6 b3u 7 b2u 8 ag 9 b1g 10 b3u
11 ag 12 b2u 13 b3u 14 ag 15 b1g
16 b2u 17 b3u 18 ag 19 b2u 20 b1g
21 ag 22 b3u 23 ag 24 b1g 25 b2u
26 b3u 27 b1u 28 b2u 29 b1g 30 b3g
31 ag 32 b2g 33 b1u 34 au 35 b3g
36 b2g 37 ag 38 b2u 39 b3u 40 b1u
41 b1g 42 ag 43 ag 44 b3u
Time after variat. SCF: 21.1
Time prior to 1st pass: 21.1
Grid_pts file = ./dft_napht_masvp.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 11 Max. recs in file = 253312716
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 0.00 242
Stack Space remaining (MW): 26.21 26212740
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -385.4453063818 -8.43D+02 3.25D-04 1.70D-04 22.0
d= 0,ls=0.0,diis 2 -385.4453218081 -1.54D-05 4.38D-05 1.91D-05 22.9
d= 0,ls=0.0,diis 3 -385.4453230606 -1.25D-06 2.83D-05 9.78D-06 23.8
d= 0,ls=0.0,diis 4 -385.4453243453 -1.28D-06 5.70D-06 5.84D-07 24.7
d= 0,ls=0.0,diis 5 -385.4453244203 -7.50D-08 1.50D-06 2.79D-08 25.5
Total DFT energy = -385.445324420253
One electron energy = -1424.218112731250
Coulomb energy = 638.415877833043
Exchange-Corr. energy = -56.941455837474
Nuclear repulsion energy = 457.298366315428
Numeric. integr. density = 67.999983896221
Total iterative time = 4.4s
Occupations of the irreducible representations
----------------------------------------------
irrep alpha beta
-------- -------- --------
ag 9.0 9.0
au 1.0 1.0
b1g 6.0 6.0
b1u 2.0 2.0
b2g 1.0 1.0
b2u 7.0 7.0
b3g 1.0 1.0
b3u 7.0 7.0
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.056961D+01 Symmetry=ag
MO Center= 2.8D-12, 1.8D-15, 2.1D-21, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.697887 4 C s 73 0.697887 5 C s
69 -0.120634 4 C s 87 -0.120634 5 C s
51 0.059295 3 C s 105 0.059295 6 C s
123 0.059295 7 C s 177 0.059295 10 C s
37 0.035173 3 C s 91 0.035173 6 C s
Vector 2 Occ=2.000000D+00 E=-1.056901D+01 Symmetry=b3u
MO Center= -2.8D-12, -1.1D-18, -3.0D-33, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.697165 4 C s 73 -0.697165 5 C s
70 -0.056705 4 C px 88 -0.056705 5 C px
37 0.039280 3 C s 91 -0.039280 6 C s
109 -0.039280 7 C s 163 0.039280 10 C s
56 0.032402 4 C s 74 -0.032402 5 C s
Vector 3 Occ=2.000000D+00 E=-1.056416D+01 Symmetry=b2u
MO Center= 2.2D-11, -1.2D-10, 1.7D-17, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.401949 3 C s 91 0.401949 6 C s
109 -0.401949 7 C s 163 -0.401949 10 C s
1 0.288406 1 C s 19 0.288406 2 C s
127 -0.288406 8 C s 145 -0.288406 9 C s
51 -0.064359 3 C s 105 -0.064359 6 C s
Vector 4 Occ=2.000000D+00 E=-1.056411D+01 Symmetry=ag
MO Center= -1.2D-16, 1.2D-10, -2.6D-28, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.398317 3 C s 91 0.398317 6 C s
109 0.398317 7 C s 163 0.398317 10 C s
1 0.292036 1 C s 19 0.292036 2 C s
127 0.292036 8 C s 145 0.292036 9 C s
69 -0.085763 4 C s 87 -0.085763 5 C s
Vector 5 Occ=2.000000D+00 E=-1.056406D+01 Symmetry=b1g
MO Center= -2.2D-11, 4.1D-16, 4.9D-29, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.463147 3 C s 91 -0.463147 6 C s
109 0.463147 7 C s 163 -0.463147 10 C s
1 -0.173521 1 C s 19 0.173521 2 C s
127 0.173521 8 C s 145 -0.173521 9 C s
71 -0.083170 4 C py 89 0.083170 5 C py
Vector 6 Occ=2.000000D+00 E=-1.056402D+01 Symmetry=b3u
MO Center= 3.0D-12, -6.8D-13, 7.9D-19, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.461629 3 C s 91 -0.461629 6 C s
109 -0.461629 7 C s 163 0.461629 10 C s
1 -0.173332 1 C s 19 0.173332 2 C s
127 -0.173332 8 C s 145 0.173332 9 C s
55 -0.054226 4 C s 73 0.054226 5 C s
Vector 7 Occ=2.000000D+00 E=-1.056327D+01 Symmetry=b2u
MO Center= -1.3D-16, 1.3D-15, 2.9D-30, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.401930 1 C s 19 0.401930 2 C s
127 -0.401930 8 C s 145 -0.401930 9 C s
37 -0.288222 3 C s 91 -0.288222 6 C s
109 0.288222 7 C s 163 0.288222 10 C s
15 -0.028034 1 C s 33 -0.028034 2 C s
Vector 8 Occ=2.000000D+00 E=-1.056326D+01 Symmetry=ag
MO Center= -3.0D-12, -4.4D-12, -5.9D-29, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.399337 1 C s 19 0.399337 2 C s
127 0.399337 8 C s 145 0.399337 9 C s
37 -0.291175 3 C s 91 -0.291175 6 C s
109 -0.291175 7 C s 163 -0.291175 10 C s
51 0.034501 3 C s 105 0.034501 6 C s
Vector 9 Occ=2.000000D+00 E=-1.056283D+01 Symmetry=b1g
MO Center= -6.6D-14, -9.9D-10, -6.3D-20, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.463042 1 C s 19 -0.463042 2 C s
127 -0.463042 8 C s 145 0.463042 9 C s
37 0.173338 3 C s 91 -0.173338 6 C s
109 0.173338 7 C s 163 -0.173338 10 C s
53 0.080560 3 C py 107 -0.080560 6 C py
Vector 10 Occ=2.000000D+00 E=-1.056281D+01 Symmetry=b3u
MO Center= -8.8D-16, 9.9D-10, -3.6D-17, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.463130 1 C s 19 -0.463130 2 C s
127 0.463130 8 C s 145 -0.463130 9 C s
37 0.172967 3 C s 91 -0.172967 6 C s
109 -0.172967 7 C s 163 0.172967 10 C s
70 -0.085606 4 C px 88 -0.085606 5 C px
Vector 11 Occ=2.000000D+00 E=-9.760406D-01 Symmetry=ag
MO Center= -3.0D-15, -7.7D-15, -3.1D-18, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.255132 4 C s 74 0.255132 5 C s
69 0.189170 4 C s 87 0.189170 5 C s
38 0.162458 3 C s 92 0.162458 6 C s
110 0.162458 7 C s 164 0.162458 10 C s
2 0.134030 1 C s 20 0.134030 2 C s
Vector 12 Occ=2.000000D+00 E=-9.188121D-01 Symmetry=b2u
MO Center= -4.8D-15, 1.9D-14, -6.5D-16, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.225068 1 C s 20 0.225068 2 C s
128 -0.225068 8 C s 146 -0.225068 9 C s
38 0.158721 3 C s 92 0.158721 6 C s
110 -0.158721 7 C s 164 -0.158721 10 C s
1 -0.116631 1 C s 19 -0.116631 2 C s
Vector 13 Occ=2.000000D+00 E=-8.664118D-01 Symmetry=b3u
MO Center= 6.0D-16, 2.1D-14, -7.0D-18, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.228786 3 C s 92 -0.228786 6 C s
110 -0.228786 7 C s 164 0.228786 10 C s
56 0.200903 4 C s 74 -0.200903 5 C s
70 -0.156535 4 C px 88 -0.156535 5 C px
37 -0.116442 3 C s 91 0.116442 6 C s
Vector 14 Occ=2.000000D+00 E=-8.311151D-01 Symmetry=ag
MO Center= 2.1D-16, -1.2D-14, -6.2D-31, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -0.245216 4 C s 74 -0.245216 5 C s
2 0.230239 1 C s 20 0.230239 2 C s
128 0.230239 8 C s 146 0.230239 9 C s
55 0.120120 4 C s 73 0.120120 5 C s
1 -0.116129 1 C s 19 -0.116129 2 C s
Vector 15 Occ=2.000000D+00 E=-8.079338D-01 Symmetry=b1g
MO Center= 1.1D-14, -2.8D-14, 1.3D-16, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.278294 4 C py 89 -0.278294 5 C py
38 -0.234156 3 C s 92 0.234156 6 C s
110 -0.234156 7 C s 164 0.234156 10 C s
2 0.160401 1 C s 20 -0.160401 2 C s
128 -0.160401 8 C s 146 0.160401 9 C s
Vector 16 Occ=2.000000D+00 E=-7.069386D-01 Symmetry=b2u
MO Center= -3.4D-15, 4.9D-17, -9.8D-32, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -0.187553 3 C s 105 -0.187553 6 C s
123 0.187553 7 C s 177 0.187553 10 C s
38 0.186007 3 C s 92 0.186007 6 C s
110 -0.186007 7 C s 164 -0.186007 10 C s
59 -0.159216 4 C py 77 -0.159216 5 C py
Vector 17 Occ=2.000000D+00 E=-6.922595D-01 Symmetry=b3u
MO Center= -8.3D-17, 7.6D-15, 8.6D-31, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.200087 4 C s 74 -0.200087 5 C s
2 0.187968 1 C s 20 -0.187968 2 C s
128 0.187968 8 C s 146 -0.187968 9 C s
41 0.167643 3 C py 95 -0.167643 6 C py
113 0.167643 7 C py 167 -0.167643 10 C py
Vector 18 Occ=2.000000D+00 E=-6.776450D-01 Symmetry=ag
MO Center= 2.1D-15, -8.9D-15, 9.4D-18, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.198951 4 C px 76 -0.198951 5 C px
38 -0.169188 3 C s 92 -0.169188 6 C s
110 -0.169188 7 C s 164 -0.169188 10 C s
69 -0.149017 4 C s 87 -0.149017 5 C s
56 0.142388 4 C s 74 0.142388 5 C s
Vector 19 Occ=2.000000D+00 E=-5.925878D-01 Symmetry=b2u
MO Center= -1.8D-15, -1.5D-14, -7.5D-17, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.184156 3 C s 105 0.184156 6 C s
123 -0.184156 7 C s 177 -0.184156 10 C s
40 0.154199 3 C px 94 -0.154199 6 C px
112 0.154199 7 C px 166 -0.154199 10 C px
4 -0.146139 1 C px 22 0.146139 2 C px
Vector 20 Occ=2.000000D+00 E=-5.826321D-01 Symmetry=b1g
MO Center= -1.1D-14, 1.8D-16, 1.1D-29, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.341113 3 C s 93 -0.341113 6 C s
111 0.341113 7 C s 165 -0.341113 10 C s
3 0.282181 1 C s 21 -0.282181 2 C s
129 -0.282181 8 C s 147 0.282181 9 C s
62 0.179657 4 C py 80 -0.179657 5 C py
Vector 21 Occ=2.000000D+00 E=-5.696387D-01 Symmetry=ag
MO Center= -1.7D-16, 2.4D-15, 1.1D-33, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.214335 1 C py 23 0.214335 2 C py
131 -0.214335 8 C py 149 -0.214335 9 C py
41 -0.143046 3 C py 95 -0.143046 6 C py
113 0.143046 7 C py 167 0.143046 10 C py
57 -0.141980 4 C s 75 -0.141980 5 C s
Vector 22 Occ=2.000000D+00 E=-5.178305D-01 Symmetry=b3u
MO Center= -6.8D-15, -5.4D-15, -8.2D-17, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.391810 4 C s 75 -0.391810 5 C s
70 0.227352 4 C px 88 0.227352 5 C px
40 0.212459 3 C px 94 0.212459 6 C px
112 0.212459 7 C px 166 0.212459 10 C px
191 -0.205632 13 H s 196 0.205632 14 H s
Vector 23 Occ=2.000000D+00 E=-5.138925D-01 Symmetry=ag
MO Center= -2.6D-15, 2.6D-14, -3.2D-16, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.248549 4 C px 76 -0.248549 5 C px
4 0.224525 1 C px 22 -0.224525 2 C px
130 0.224525 8 C px 148 -0.224525 9 C px
57 0.150866 4 C s 75 0.150866 5 C s
181 0.117039 11 H s 186 0.117039 12 H s
Vector 24 Occ=2.000000D+00 E=-4.874791D-01 Symmetry=b1g
MO Center= -1.9D-13, 1.8D-14, -1.2D-17, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.238252 3 C px 94 0.238252 6 C px
112 -0.238252 7 C px 166 -0.238252 10 C px
71 0.225314 4 C py 89 -0.225314 5 C py
191 -0.193556 13 H s 196 0.193556 14 H s
201 -0.193556 15 H s 216 0.193556 18 H s
Vector 25 Occ=2.000000D+00 E=-4.866735D-01 Symmetry=b2u
MO Center= 2.0D-13, -1.7D-15, -1.3D-16, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 -0.225386 4 C py 77 -0.225386 5 C py
41 0.213166 3 C py 95 0.213166 6 C py
113 0.213166 7 C py 167 0.213166 10 C py
5 -0.191119 1 C py 23 -0.191119 2 C py
131 -0.191119 8 C py 149 -0.191119 9 C py
Vector 26 Occ=2.000000D+00 E=-4.689019D-01 Symmetry=b1u
MO Center= -3.7D-16, 9.6D-15, 6.3D-16, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.242474 4 C pz 78 0.242474 5 C pz
42 0.165203 3 C pz 96 0.165203 6 C pz
114 0.165203 7 C pz 168 0.165203 10 C pz
6 0.135623 1 C pz 24 0.135623 2 C pz
132 0.135623 8 C pz 150 0.135623 9 C pz
Vector 27 Occ=2.000000D+00 E=-4.678891D-01 Symmetry=b3u
MO Center= 1.6D-16, -7.9D-15, 4.2D-29, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.218759 1 C py 23 -0.218759 2 C py
131 -0.218759 8 C py 149 0.218759 9 C py
181 -0.203065 11 H s 186 0.203065 12 H s
206 -0.203065 16 H s 211 0.203065 17 H s
39 -0.197764 3 C s 93 0.197764 6 C s
Vector 28 Occ=2.000000D+00 E=-4.344238D-01 Symmetry=b2u
MO Center= 4.5D-15, 4.6D-15, 2.8D-17, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.242922 1 C px 22 -0.242922 2 C px
130 -0.242922 8 C px 148 0.242922 9 C px
191 -0.149202 13 H s 196 -0.149202 14 H s
201 0.149202 15 H s 216 0.149202 18 H s
40 0.146800 3 C px 94 -0.146800 6 C px
Vector 29 Occ=2.000000D+00 E=-4.012031D-01 Symmetry=b1g
MO Center= -3.6D-15, 6.4D-16, 5.5D-17, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.228797 3 C py 95 -0.228797 6 C py
113 -0.228797 7 C py 167 0.228797 10 C py
59 -0.225079 4 C py 77 0.225079 5 C py
5 0.186602 1 C py 23 -0.186602 2 C py
131 0.186602 8 C py 149 -0.186602 9 C py
Vector 30 Occ=2.000000D+00 E=-3.984815D-01 Symmetry=b3g
MO Center= -4.1D-15, -7.0D-15, 9.8D-16, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.236254 1 C pz 24 0.236254 2 C pz
132 -0.236254 8 C pz 150 -0.236254 9 C pz
42 0.156053 3 C pz 96 0.156053 6 C pz
114 -0.156053 7 C pz 168 -0.156053 10 C pz
9 0.136080 1 C pz 27 0.136080 2 C pz
Vector 31 Occ=2.000000D+00 E=-3.931837D-01 Symmetry=ag
MO Center= 1.6D-15, -7.3D-15, -5.1D-18, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.279827 4 C px 76 -0.279827 5 C px
191 0.170053 13 H s 196 0.170053 14 H s
201 0.170053 15 H s 216 0.170053 18 H s
4 -0.166742 1 C px 22 0.166742 2 C px
130 -0.166742 8 C px 148 0.166742 9 C px
Vector 32 Occ=2.000000D+00 E=-3.498915D-01 Symmetry=b2g
MO Center= 1.8D-16, 8.1D-15, -2.6D-16, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 0.233309 3 C pz 96 -0.233309 6 C pz
114 -0.233309 7 C pz 168 0.233309 10 C pz
60 0.195173 4 C pz 78 -0.195173 5 C pz
45 0.146720 3 C pz 99 -0.146720 6 C pz
117 -0.146720 7 C pz 171 0.146720 10 C pz
Vector 33 Occ=2.000000D+00 E=-3.009290D-01 Symmetry=b1u
MO Center= -2.5D-15, -1.5D-15, 2.7D-16, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.269825 4 C pz 78 0.269825 5 C pz
6 -0.233879 1 C pz 24 -0.233879 2 C pz
132 -0.233879 8 C pz 150 -0.233879 9 C pz
63 0.190726 4 C pz 81 0.190726 5 C pz
9 -0.160698 1 C pz 27 -0.160698 2 C pz
Vector 34 Occ=2.000000D+00 E=-2.719815D-01 Symmetry=au
MO Center= 2.5D-15, -5.0D-15, 6.2D-17, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 0.254755 3 C pz 96 -0.254755 6 C pz
114 0.254755 7 C pz 168 -0.254755 10 C pz
45 0.185860 3 C pz 99 -0.185860 6 C pz
117 0.185860 7 C pz 171 -0.185860 10 C pz
6 -0.168094 1 C pz 24 0.168094 2 C pz
Vector 35 Occ=0.000000D+00 E=-1.977198D-02 Symmetry=b3g
MO Center= 1.8D-15, -1.3D-15, 2.8D-17, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.284777 3 C pz 99 0.284777 6 C pz
117 -0.284777 7 C pz 171 -0.284777 10 C pz
42 0.257043 3 C pz 96 0.257043 6 C pz
114 -0.257043 7 C pz 168 -0.257043 10 C pz
54 0.253284 3 C pz 108 0.253284 6 C pz
Vector 36 Occ=0.000000D+00 E= 7.797723D-03 Symmetry=b2g
MO Center= 2.4D-15, -2.9D-15, 4.5D-17, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.404959 4 C pz 90 -0.404959 5 C pz
18 0.374199 1 C pz 36 -0.374199 2 C pz
144 0.374199 8 C pz 162 -0.374199 9 C pz
63 0.341466 4 C pz 81 -0.341466 5 C pz
9 0.282206 1 C pz 27 -0.282206 2 C pz
Vector 37 Occ=0.000000D+00 E= 1.935432D-02 Symmetry=ag
MO Center= 5.6D-14, -1.7D-14, -1.8D-16, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 8.485925 4 C s 87 8.485925 5 C s
51 -5.140007 3 C s 105 -5.140007 6 C s
123 -5.140007 7 C s 177 -5.140007 10 C s
70 -2.887621 4 C px 88 2.887621 5 C px
53 -1.301835 3 C py 107 -1.301835 6 C py
Vector 38 Occ=0.000000D+00 E= 2.527358D-02 Symmetry=b2u
MO Center= -2.6D-15, 2.5D-13, -1.0D-17, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.197089 1 C s 33 6.197089 2 C s
141 -6.197089 8 C s 159 -6.197089 9 C s
51 -4.505952 3 C s 105 -4.505952 6 C s
123 4.505952 7 C s 177 4.505952 10 C s
53 2.933220 3 C py 107 2.933220 6 C py
Vector 39 Occ=0.000000D+00 E= 2.619576D-02 Symmetry=b3u
MO Center= 4.0D-12, 1.6D-12, 1.7D-15, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.709324 4 C px 88 5.709324 5 C px
51 3.771448 3 C s 105 -3.771448 6 C s
123 -3.771448 7 C s 177 3.771448 10 C s
15 -3.694016 1 C s 33 3.694016 2 C s
141 -3.694016 8 C s 159 3.694016 9 C s
Vector 40 Occ=0.000000D+00 E= 3.760493D-02 Symmetry=b1u
MO Center= -2.2D-14, 6.9D-15, -5.7D-14, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.746533 3 C pz 108 0.746533 6 C pz
126 0.746533 7 C pz 180 0.746533 10 C pz
72 -0.662769 4 C pz 90 -0.662769 5 C pz
63 -0.252589 4 C pz 81 -0.252589 5 C pz
18 -0.245783 1 C pz 36 -0.245783 2 C pz
Vector 41 Occ=0.000000D+00 E= 4.674617D-02 Symmetry=b1g
MO Center= -3.3D-15, -1.3D-12, -8.9D-17, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 9.863100 4 C py 89 -9.863100 5 C py
15 -6.270202 1 C s 33 6.270202 2 C s
141 6.270202 8 C s 159 -6.270202 9 C s
53 4.912068 3 C py 107 -4.912068 6 C py
125 -4.912068 7 C py 179 4.912068 10 C py
Vector 42 Occ=0.000000D+00 E= 4.732363D-02 Symmetry=ag
MO Center= -2.1D-11, -2.5D-12, 5.8D-14, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.656246 3 C s 105 11.656246 6 C s
123 11.656246 7 C s 177 11.656246 10 C s
69 -9.746772 4 C s 87 -9.746772 5 C s
15 -6.809532 1 C s 33 -6.809532 2 C s
141 -6.809532 8 C s 159 -6.809532 9 C s
Vector 43 Occ=0.000000D+00 E= 6.663386D-02 Symmetry=ag
MO Center= -1.5D-12, -3.6D-12, -2.6D-14, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 14.403066 4 C s 87 14.403066 5 C s
51 -7.604122 3 C s 105 -7.604122 6 C s
123 -7.604122 7 C s 177 -7.604122 10 C s
70 -3.044374 4 C px 88 3.044374 5 C px
53 -1.912244 3 C py 107 -1.912244 6 C py
Vector 44 Occ=0.000000D+00 E= 7.808421D-02 Symmetry=b3u
MO Center= 2.3D-11, 1.5D-14, 8.5D-15, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 15.364411 1 C s 33 -15.364411 2 C s
141 15.364411 8 C s 159 -15.364411 9 C s
69 11.688178 4 C s 87 -11.688178 5 C s
70 10.367984 4 C px 88 10.367984 5 C px
51 5.357111 3 C s 105 -5.357111 6 C s
Vector 45 Occ=0.000000D+00 E= 7.837250D-02 Symmetry=b2u
MO Center= 2.2D-13, 1.1D-11, -2.7D-16, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.477364 3 C s 105 17.477364 6 C s
123 -17.477364 7 C s 177 -17.477364 10 C s
15 -7.895568 1 C s 33 -7.895568 2 C s
141 7.895568 8 C s 159 7.895568 9 C s
71 6.477319 4 C py 89 6.477319 5 C py
Vector 46 Occ=0.000000D+00 E= 8.239815D-02 Symmetry=b1u
MO Center= 1.5D-17, -1.4D-16, 2.6D-14, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.307909 1 C pz 36 0.307909 2 C pz
144 0.307909 8 C pz 162 0.307909 9 C pz
54 0.291085 3 C pz 108 0.291085 6 C pz
126 0.291085 7 C pz 180 0.291085 10 C pz
45 -0.251852 3 C pz 99 -0.251852 6 C pz
Vector 47 Occ=0.000000D+00 E= 9.110755D-02 Symmetry=b2g
MO Center= 1.4D-14, -8.7D-16, -1.1D-14, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.165646 4 C pz 90 -4.165646 5 C pz
54 -2.323450 3 C pz 108 2.323450 6 C pz
126 2.323450 7 C pz 180 -2.323450 10 C pz
18 -0.966564 1 C pz 36 0.966564 2 C pz
144 -0.966564 8 C pz 162 0.966564 9 C pz
Vector 48 Occ=0.000000D+00 E= 1.024957D-01 Symmetry=b2u
MO Center= 2.6D-12, -1.1D-11, -2.0D-13, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 7.143070 1 C s 33 7.143070 2 C s
141 -7.143070 8 C s 159 -7.143070 9 C s
71 4.374527 4 C py 89 4.374527 5 C py
53 2.636020 3 C py 107 2.636020 6 C py
125 2.636020 7 C py 179 2.636020 10 C py
Vector 49 Occ=0.000000D+00 E= 1.061528D-01 Symmetry=b3g
MO Center= 1.3D-14, -2.5D-14, 2.0D-13, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.624001 1 C pz 36 0.624001 2 C pz
144 -0.624001 8 C pz 162 -0.624001 9 C pz
9 -0.242688 1 C pz 27 -0.242688 2 C pz
135 0.242688 8 C pz 153 0.242688 9 C pz
54 -0.161234 3 C pz 108 -0.161234 6 C pz
Vector 50 Occ=0.000000D+00 E= 1.144112D-01 Symmetry=au
MO Center= -1.6D-14, 7.0D-15, 1.0D-14, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.735639 1 C pz 36 -1.735639 2 C pz
144 -1.735639 8 C pz 162 1.735639 9 C pz
54 0.703873 3 C pz 108 -0.703873 6 C pz
126 0.703873 7 C pz 180 -0.703873 10 C pz
45 0.257026 3 C pz 99 -0.257026 6 C pz
Vector 51 Occ=0.000000D+00 E= 1.198778D-01 Symmetry=b1g
MO Center= -1.7D-12, 5.1D-12, -5.0D-15, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -10.502438 3 C py 107 10.502438 6 C py
125 10.502438 7 C py 179 -10.502438 10 C py
16 9.600099 1 C px 34 9.600099 2 C px
142 -9.600099 8 C px 160 -9.600099 9 C px
51 5.716944 3 C s 105 -5.716944 6 C s
Vector 52 Occ=0.000000D+00 E= 1.290491D-01 Symmetry=b3u
MO Center= 9.7D-12, 4.2D-12, -1.0D-15, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.110587 3 C s 105 -7.110587 6 C s
123 -7.110587 7 C s 177 7.110587 10 C s
15 -3.741076 1 C s 33 3.741076 2 C s
141 -3.741076 8 C s 159 3.741076 9 C s
69 3.664037 4 C s 87 -3.664037 5 C s
Vector 53 Occ=0.000000D+00 E= 1.340017D-01 Symmetry=ag
MO Center= -6.5D-12, -5.7D-13, -1.8D-15, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 9.148169 4 C s 87 9.148169 5 C s
51 -6.822926 3 C s 105 -6.822926 6 C s
123 -6.822926 7 C s 177 -6.822926 10 C s
52 -2.481562 3 C px 106 2.481562 6 C px
124 2.481562 7 C px 178 -2.481562 10 C px
Vector 54 Occ=0.000000D+00 E= 1.515873D-01 Symmetry=b1u
MO Center= 2.3D-14, 3.1D-14, -3.2D-14, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.772715 1 C pz 36 0.772715 2 C pz
144 0.772715 8 C pz 162 0.772715 9 C pz
54 -0.587334 3 C pz 108 -0.587334 6 C pz
126 -0.587334 7 C pz 180 -0.587334 10 C pz
72 -0.314051 4 C pz 90 -0.314051 5 C pz
Vector 55 Occ=0.000000D+00 E= 1.540504D-01 Symmetry=au
MO Center= 1.7D-15, 1.0D-15, -4.0D-15, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.780702 3 C pz 108 -0.780702 6 C pz
126 0.780702 7 C pz 180 -0.780702 10 C pz
9 0.441165 1 C pz 27 -0.441165 2 C pz
135 -0.441165 8 C pz 153 0.441165 9 C pz
18 -0.414468 1 C pz 36 0.414468 2 C pz
Vector 56 Occ=0.000000D+00 E= 1.605522D-01 Symmetry=ag
MO Center= -6.2D-12, 2.7D-12, 3.2D-14, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.415946 3 C s 105 21.415946 6 C s
123 21.415946 7 C s 177 21.415946 10 C s
15 -16.157133 1 C s 33 -16.157133 2 C s
141 -16.157133 8 C s 159 -16.157133 9 C s
69 -10.889498 4 C s 87 -10.889498 5 C s
Vector 57 Occ=0.000000D+00 E= 1.608802D-01 Symmetry=b1g
MO Center= 2.6D-11, -5.4D-11, -7.8D-16, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 19.570494 4 C py 89 -19.570494 5 C py
15 -15.349936 1 C s 33 15.349936 2 C s
141 15.349936 8 C s 159 -15.349936 9 C s
51 13.223955 3 C s 105 -13.223955 6 C s
123 13.223955 7 C s 177 -13.223955 10 C s
Vector 58 Occ=0.000000D+00 E= 1.689923D-01 Symmetry=b2g
MO Center= -2.7D-14, -7.4D-16, 2.4D-15, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 3.082845 1 C pz 36 -3.082845 2 C pz
144 3.082845 8 C pz 162 -3.082845 9 C pz
72 -2.581916 4 C pz 90 2.581916 5 C pz
54 1.966240 3 C pz 108 -1.966240 6 C pz
126 -1.966240 7 C pz 180 1.966240 10 C pz
Vector 59 Occ=0.000000D+00 E= 1.734131D-01 Symmetry=b1u
MO Center= -4.8D-15, 2.5D-15, -3.5D-16, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.516102 4 C pz 90 2.516102 5 C pz
54 -1.726208 3 C pz 108 -1.726208 6 C pz
126 -1.726208 7 C pz 180 -1.726208 10 C pz
63 -0.476045 4 C pz 81 -0.476045 5 C pz
18 0.439437 1 C pz 36 0.439437 2 C pz
Vector 60 Occ=0.000000D+00 E= 1.748865D-01 Symmetry=b3u
MO Center= -3.2D-12, 1.3D-11, 3.5D-16, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 8.333553 1 C s 33 -8.333553 2 C s
141 8.333553 8 C s 159 -8.333553 9 C s
70 -7.841948 4 C px 88 -7.841948 5 C px
53 -6.723958 3 C py 107 6.723958 6 C py
125 -6.723958 7 C py 179 6.723958 10 C py
Vector 61 Occ=0.000000D+00 E= 1.798713D-01 Symmetry=ag
MO Center= 4.0D-12, 2.6D-12, -4.8D-16, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 36.868408 4 C s 87 36.868408 5 C s
51 -28.992633 3 C s 105 -28.992633 6 C s
123 -28.992633 7 C s 177 -28.992633 10 C s
15 10.057731 1 C s 33 10.057731 2 C s
141 10.057731 8 C s 159 10.057731 9 C s
Vector 62 Occ=0.000000D+00 E= 1.810433D-01 Symmetry=b2u
MO Center= -1.5D-13, 7.6D-13, 4.0D-15, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 3.175727 3 C px 106 -3.175727 6 C px
124 3.175727 7 C px 178 -3.175727 10 C px
16 3.137236 1 C px 34 -3.137236 2 C px
142 -3.137236 8 C px 160 3.137236 9 C px
71 2.773756 4 C py 89 2.773756 5 C py
Vector 63 Occ=0.000000D+00 E= 1.921656D-01 Symmetry=b3g
MO Center= 2.0D-15, -2.4D-14, -3.3D-14, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.128107 3 C pz 108 2.128107 6 C pz
126 -2.128107 7 C pz 180 -2.128107 10 C pz
18 -1.151057 1 C pz 36 -1.151057 2 C pz
144 1.151057 8 C pz 162 1.151057 9 C pz
45 -0.367169 3 C pz 99 -0.367169 6 C pz
Vector 64 Occ=0.000000D+00 E= 1.961805D-01 Symmetry=b3u
MO Center= -4.1D-12, 3.5D-11, 1.8D-17, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 45.775411 1 C s 33 -45.775411 2 C s
141 45.775411 8 C s 159 -45.775411 9 C s
69 35.377201 4 C s 87 -35.377201 5 C s
17 10.094694 1 C py 35 -10.094694 2 C py
143 -10.094694 8 C py 161 10.094694 9 C py
Vector 65 Occ=0.000000D+00 E= 1.962074D-01 Symmetry=b2u
MO Center= -1.9D-11, -1.6D-12, 2.9D-14, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 41.090601 3 C s 105 41.090601 6 C s
123 -41.090601 7 C s 177 -41.090601 10 C s
15 -26.992321 1 C s 33 -26.992321 2 C s
141 26.992321 8 C s 159 26.992321 9 C s
52 10.769833 3 C px 106 -10.769833 6 C px
Vector 66 Occ=0.000000D+00 E= 2.187345D-01 Symmetry=b2u
MO Center= -5.7D-12, -9.9D-13, 7.3D-17, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.310065 3 C s 105 17.310065 6 C s
123 -17.310065 7 C s 177 -17.310065 10 C s
71 5.646370 4 C py 89 5.646370 5 C py
15 -4.367836 1 C s 33 -4.367836 2 C s
53 4.377873 3 C py 107 4.377873 6 C py
Vector 67 Occ=0.000000D+00 E= 2.233143D-01 Symmetry=b3u
MO Center= 8.3D-11, -4.1D-10, -1.8D-15, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 22.977243 1 C s 33 -22.977243 2 C s
141 22.977243 8 C s 159 -22.977243 9 C s
69 22.173411 4 C s 87 -22.173411 5 C s
70 14.876067 4 C px 88 14.876067 5 C px
51 12.331897 3 C s 105 -12.331897 6 C s
Vector 68 Occ=0.000000D+00 E= 2.253003D-01 Symmetry=b1g
MO Center= -5.1D-14, 4.1D-10, -7.5D-17, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 29.923737 4 C py 89 -29.923737 5 C py
16 -24.768329 1 C px 34 -24.768329 2 C px
142 24.768329 8 C px 160 24.768329 9 C px
53 22.464138 3 C py 107 -22.464138 6 C py
125 -22.464138 7 C py 179 22.464138 10 C py
Vector 69 Occ=0.000000D+00 E= 2.265683D-01 Symmetry=ag
MO Center= -5.5D-11, -1.7D-13, -9.8D-16, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 20.174160 4 C s 87 20.174160 5 C s
51 -7.139435 3 C s 105 -7.139435 6 C s
123 -7.139435 7 C s 177 -7.139435 10 C s
53 -4.416998 3 C py 107 -4.416998 6 C py
125 4.416998 7 C py 179 4.416998 10 C py
Vector 70 Occ=0.000000D+00 E= 2.326687D-01 Symmetry=ag
MO Center= -3.6D-11, 1.4D-12, 3.0D-16, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 19.590211 4 C s 87 19.590211 5 C s
51 -16.367800 3 C s 105 -16.367800 6 C s
123 -16.367800 7 C s 177 -16.367800 10 C s
15 6.613135 1 C s 33 6.613135 2 C s
141 6.613135 8 C s 159 6.613135 9 C s
Vector 71 Occ=0.000000D+00 E= 2.374505D-01 Symmetry=au
MO Center= -2.5D-15, -4.0D-14, -2.0D-16, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 4.205743 1 C pz 36 -4.205743 2 C pz
144 -4.205743 8 C pz 162 4.205743 9 C pz
54 3.694512 3 C pz 108 -3.694512 6 C pz
126 3.694512 7 C pz 180 -3.694512 10 C pz
9 -0.400096 1 C pz 27 0.400096 2 C pz
Vector 72 Occ=0.000000D+00 E= 2.502507D-01 Symmetry=b2g
MO Center= 4.2D-14, 8.3D-15, 2.6D-15, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.073817 4 C pz 90 -12.073817 5 C pz
54 -4.199063 3 C pz 108 4.199063 6 C pz
126 4.199063 7 C pz 180 -4.199063 10 C pz
18 -1.840156 1 C pz 36 1.840156 2 C pz
144 -1.840156 8 C pz 162 1.840156 9 C pz
Vector 73 Occ=0.000000D+00 E= 2.588871D-01 Symmetry=b2u
MO Center= -4.6D-13, -7.0D-13, 2.5D-16, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.073816 3 C s 105 14.073816 6 C s
123 -14.073816 7 C s 177 -14.073816 10 C s
71 10.878670 4 C py 89 10.878670 5 C py
53 5.069522 3 C py 107 5.069522 6 C py
125 5.069522 7 C py 179 5.069522 10 C py
Vector 74 Occ=0.000000D+00 E= 2.613280D-01 Symmetry=b1g
MO Center= -2.8D-13, -7.2D-12, -1.7D-16, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 36.987180 4 C py 89 -36.987180 5 C py
53 22.120404 3 C py 107 -22.120404 6 C py
125 -22.120404 7 C py 179 22.120404 10 C py
16 -17.413144 1 C px 34 -17.413144 2 C px
142 17.413144 8 C px 160 17.413144 9 C px
Vector 75 Occ=0.000000D+00 E= 2.632050D-01 Symmetry=b2g
MO Center= -7.4D-16, 4.8D-15, 4.7D-16, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.210627 4 C pz 90 -2.210627 5 C pz
18 -1.475521 1 C pz 36 1.475521 2 C pz
144 -1.475521 8 C pz 162 1.475521 9 C pz
54 -1.437785 3 C pz 108 1.437785 6 C pz
126 1.437785 7 C pz 180 -1.437785 10 C pz
Vector 76 Occ=0.000000D+00 E= 2.753338D-01 Symmetry=b3u
MO Center= -1.5D-12, 1.1D-12, 1.7D-16, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 34.817979 4 C px 88 34.817979 5 C px
16 -23.574946 1 C px 34 -23.574946 2 C px
142 -23.574946 8 C px 160 -23.574946 9 C px
53 22.905112 3 C py 107 -22.905112 6 C py
125 22.905112 7 C py 179 -22.905112 10 C py
Vector 77 Occ=0.000000D+00 E= 2.777856D-01 Symmetry=ag
MO Center= 7.8D-12, 2.1D-13, 1.8D-15, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 37.181973 4 C s 87 37.181973 5 C s
51 -17.015342 3 C s 105 -17.015342 6 C s
123 -17.015342 7 C s 177 -17.015342 10 C s
70 -8.451059 4 C px 88 8.451059 5 C px
53 -5.787478 3 C py 107 -5.787478 6 C py
Vector 78 Occ=0.000000D+00 E= 2.905322D-01 Symmetry=b2u
MO Center= 1.4D-11, -1.1D-12, -2.5D-16, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 5.922836 4 C py 89 5.922836 5 C py
53 -4.625257 3 C py 107 -4.625257 6 C py
125 -4.625257 7 C py 179 -4.625257 10 C py
16 -2.592297 1 C px 34 2.592297 2 C px
142 2.592297 8 C px 160 -2.592297 9 C px
Vector 79 Occ=0.000000D+00 E= 3.019409D-01 Symmetry=b3u
MO Center= 1.0D-11, -3.7D-10, 3.3D-16, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 87.225358 4 C px 88 87.225358 5 C px
53 47.932638 3 C py 107 -47.932638 6 C py
125 47.932638 7 C py 179 -47.932638 10 C py
16 -39.798202 1 C px 34 -39.798202 2 C px
142 -39.798202 8 C px 160 -39.798202 9 C px
Vector 80 Occ=0.000000D+00 E= 3.085051D-01 Symmetry=b1g
MO Center= -1.7D-11, 3.7D-10, 2.4D-17, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 33.841749 3 C py 107 -33.841749 6 C py
125 -33.841749 7 C py 179 33.841749 10 C py
71 33.474877 4 C py 89 -33.474877 5 C py
16 -28.541959 1 C px 34 -28.541959 2 C px
142 28.541959 8 C px 160 28.541959 9 C px
Vector 81 Occ=0.000000D+00 E= 3.245553D-01 Symmetry=b2u
MO Center= -2.2D-11, -7.5D-12, -2.7D-16, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 29.275852 3 C s 105 29.275852 6 C s
123 -29.275852 7 C s 177 -29.275852 10 C s
15 -17.527592 1 C s 33 -17.527592 2 C s
141 17.527592 8 C s 159 17.527592 9 C s
52 9.099637 3 C px 106 -9.099637 6 C px
Vector 82 Occ=0.000000D+00 E= 3.328406D-01 Symmetry=b1g
MO Center= 4.0D-11, -3.9D-11, 7.2D-17, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 18.000523 4 C py 89 -18.000523 5 C py
51 13.912025 3 C s 105 -13.912025 6 C s
123 13.912025 7 C s 177 -13.912025 10 C s
15 -13.149309 1 C s 33 13.149309 2 C s
141 13.149309 8 C s 159 -13.149309 9 C s
Vector 83 Occ=0.000000D+00 E= 3.383178D-01 Symmetry=b3u
MO Center= -2.4D-12, 1.8D-11, -2.0D-15, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 6.723022 4 C s 87 -6.723022 5 C s
15 5.139491 1 C s 33 -5.139491 2 C s
141 5.139491 8 C s 159 -5.139491 9 C s
17 3.790619 1 C py 35 -3.790619 2 C py
143 -3.790619 8 C py 161 3.790619 9 C py
Vector 84 Occ=0.000000D+00 E= 3.451122D-01 Symmetry=ag
MO Center= -1.1D-12, -8.1D-13, 3.9D-17, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 4.477615 4 C s 87 4.477615 5 C s
15 -1.828278 1 C s 33 -1.828278 2 C s
141 -1.828278 8 C s 159 -1.828278 9 C s
39 -1.743026 3 C s 93 -1.743026 6 C s
111 -1.743026 7 C s 165 -1.743026 10 C s
Vector 85 Occ=0.000000D+00 E= 3.543170D-01 Symmetry=b1g
MO Center= -1.4D-11, -3.9D-11, -4.3D-16, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 54.045912 3 C py 107 -54.045912 6 C py
125 -54.045912 7 C py 179 54.045912 10 C py
16 -42.465487 1 C px 34 -42.465487 2 C px
71 42.398425 4 C py 89 -42.398425 5 C py
142 42.465487 8 C px 160 42.465487 9 C px
Vector 86 Occ=0.000000D+00 E= 3.615061D-01 Symmetry=b3u
MO Center= 1.8D-10, 5.6D-11, -6.0D-16, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 26.552360 4 C s 87 -26.552360 5 C s
15 25.904645 1 C s 33 -25.904645 2 C s
141 25.904645 8 C s 159 -25.904645 9 C s
51 11.273092 3 C s 105 -11.273092 6 C s
123 -11.273092 7 C s 177 11.273092 10 C s
Vector 87 Occ=0.000000D+00 E= 3.665074D-01 Symmetry=ag
MO Center= -1.8D-10, 8.2D-12, 2.1D-16, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 34.390925 3 C s 105 34.390925 6 C s
123 34.390925 7 C s 177 34.390925 10 C s
69 -33.623889 4 C s 87 -33.623889 5 C s
15 -17.652243 1 C s 33 -17.652243 2 C s
141 -17.652243 8 C s 159 -17.652243 9 C s
Vector 88 Occ=0.000000D+00 E= 3.903957D-01 Symmetry=b3u
MO Center= 1.0D-11, 1.4D-08, 1.0D-16, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 39.804049 1 C s 33 -39.804049 2 C s
141 39.804049 8 C s 159 -39.804049 9 C s
69 27.570727 4 C s 87 -27.570727 5 C s
70 19.114709 4 C px 88 19.114709 5 C px
16 -15.406068 1 C px 34 -15.406068 2 C px
Vector 89 Occ=0.000000D+00 E= 3.904051D-01 Symmetry=b1g
MO Center= -1.0D-12, -1.4D-08, -5.6D-17, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 16.775461 3 C py 107 -16.775461 6 C py
125 -16.775461 7 C py 179 16.775461 10 C py
16 -9.487215 1 C px 34 -9.487215 2 C px
142 9.487215 8 C px 160 9.487215 9 C px
71 5.657890 4 C py 89 -5.657890 5 C py
Vector 90 Occ=0.000000D+00 E= 4.041830D-01 Symmetry=ag
MO Center= -1.3D-11, -3.7D-11, -1.2D-16, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 14.986757 4 C s 87 14.986757 5 C s
51 -5.944094 3 C s 105 -5.944094 6 C s
123 -5.944094 7 C s 177 -5.944094 10 C s
57 -5.309084 4 C s 75 -5.309084 5 C s
44 2.420205 3 C py 52 -2.417275 3 C px
Vector 91 Occ=0.000000D+00 E= 4.155647D-01 Symmetry=b2u
MO Center= -1.7D-12, 3.5D-11, 2.5D-16, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 27.854658 3 C s 105 27.854658 6 C s
123 -27.854658 7 C s 177 -27.854658 10 C s
15 -17.914202 1 C s 33 -17.914202 2 C s
141 17.914202 8 C s 159 17.914202 9 C s
52 8.031403 3 C px 106 -8.031403 6 C px
Vector 92 Occ=0.000000D+00 E= 4.426649D-01 Symmetry=b2u
MO Center= 4.9D-12, 1.5D-13, -1.6D-17, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.324196 3 C s 105 5.324196 6 C s
123 -5.324196 7 C s 177 -5.324196 10 C s
52 4.008237 3 C px 106 -4.008237 6 C px
124 4.008237 7 C px 178 -4.008237 10 C px
71 3.528422 4 C py 89 3.528422 5 C py
Vector 93 Occ=0.000000D+00 E= 5.485115D-01 Symmetry=b3u
MO Center= 3.6D-15, 5.6D-13, 8.0D-17, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.141347 1 C s 33 -10.141347 2 C s
141 10.141347 8 C s 159 -10.141347 9 C s
69 9.497504 4 C s 87 -9.497504 5 C s
57 -7.183578 4 C s 75 7.183578 5 C s
3 4.534546 1 C s 21 -4.534546 2 C s
Vector 94 Occ=0.000000D+00 E= 5.661486D-01 Symmetry=b1g
MO Center= -5.6D-13, -1.2D-14, 8.5D-19, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.785735 3 C s 93 -5.785735 6 C s
111 5.785735 7 C s 165 -5.785735 10 C s
3 3.886247 1 C s 21 -3.886247 2 C s
129 -3.886247 8 C s 147 3.886247 9 C s
71 3.025406 4 C py 89 -3.025406 5 C py
Vector 95 Occ=0.000000D+00 E= 5.692614D-01 Symmetry=ag
MO Center= 6.1D-13, -9.5D-13, 1.0D-16, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.026545 4 C px 88 -2.026545 5 C px
57 -1.528658 4 C s 75 -1.528658 5 C s
44 0.790975 3 C py 98 0.790975 6 C py
116 -0.790975 7 C py 170 -0.790975 10 C py
39 0.762803 3 C s 93 0.762803 6 C s
Vector 96 Occ=0.000000D+00 E= 5.958764D-01 Symmetry=b2u
MO Center= 1.5D-13, -5.3D-14, -5.9D-17, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.108352 3 C s 105 7.108352 6 C s
123 -7.108352 7 C s 177 -7.108352 10 C s
15 -3.193931 1 C s 33 -3.193931 2 C s
141 3.193931 8 C s 159 3.193931 9 C s
52 2.169959 3 C px 106 -2.169959 6 C px
Vector 97 Occ=0.000000D+00 E= 6.054451D-01 Symmetry=b3u
MO Center= -1.2D-12, 1.5D-12, 4.2D-17, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 17.442752 4 C px 88 17.442752 5 C px
53 12.033822 3 C py 107 -12.033822 6 C py
125 12.033822 7 C py 179 -12.033822 10 C py
69 -9.274182 4 C s 87 9.274182 5 C s
16 -8.574945 1 C px 34 -8.574945 2 C px
Vector 98 Occ=0.000000D+00 E= 6.204173D-01 Symmetry=b1g
MO Center= 1.5D-12, 6.7D-12, 1.0D-16, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 18.373778 3 C py 107 -18.373778 6 C py
125 -18.373778 7 C py 179 18.373778 10 C py
16 -14.029806 1 C px 34 -14.029806 2 C px
142 14.029806 8 C px 160 14.029806 9 C px
39 -8.457824 3 C s 93 8.457824 6 C s
Vector 99 Occ=0.000000D+00 E= 6.329776D-01 Symmetry=ag
MO Center= -7.8D-13, -1.4D-13, -1.7D-16, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 9.747174 4 C s 87 9.747174 5 C s
51 -5.668984 3 C s 105 -5.668984 6 C s
123 -5.668984 7 C s 177 -5.668984 10 C s
52 -1.913822 3 C px 106 1.913822 6 C px
124 1.913822 7 C px 178 -1.913822 10 C px
Vector 100 Occ=0.000000D+00 E= 6.811860D-01 Symmetry=b1u
MO Center= -3.4D-16, 1.7D-14, -5.4D-17, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.415541 3 C pz 99 0.415541 6 C pz
117 0.415541 7 C pz 171 0.415541 10 C pz
42 -0.358262 3 C pz 96 -0.358262 6 C pz
114 -0.358262 7 C pz 168 -0.358262 10 C pz
60 -0.331887 4 C pz 78 -0.331887 5 C pz
Vector 101 Occ=0.000000D+00 E= 6.996244D-01 Symmetry=b3g
MO Center= 4.9D-18, -1.7D-14, 2.4D-18, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.503371 1 C pz 27 0.503371 2 C pz
135 -0.503371 8 C pz 153 -0.503371 9 C pz
6 -0.443338 1 C pz 24 -0.443338 2 C pz
132 0.443338 8 C pz 150 0.443338 9 C pz
45 0.350933 3 C pz 99 0.350933 6 C pz
Vector 102 Occ=0.000000D+00 E= 7.000557D-01 Symmetry=b3u
MO Center= -6.0D-12, -8.9D-13, -5.4D-15, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 19.835932 4 C px 88 19.835932 5 C px
16 -12.287062 1 C px 34 -12.287062 2 C px
142 -12.287062 8 C px 160 -12.287062 9 C px
15 11.256637 1 C s 33 -11.256637 2 C s
141 11.256637 8 C s 159 -11.256637 9 C s
Vector 103 Occ=0.000000D+00 E= 7.304994D-01 Symmetry=ag
MO Center= 4.2D-12, -1.9D-11, -8.5D-16, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 16.725826 4 C s 87 16.725826 5 C s
51 -6.892769 3 C s 105 -6.892769 6 C s
123 -6.892769 7 C s 177 -6.892769 10 C s
53 -3.644739 3 C py 107 -3.644739 6 C py
125 3.644739 7 C py 179 3.644739 10 C py
Vector 104 Occ=0.000000D+00 E= 7.317160D-01 Symmetry=b2g
MO Center= -1.8D-15, -3.5D-16, 6.9D-15, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.595939 4 C pz 90 -1.595939 5 C pz
45 -0.970356 3 C pz 99 0.970356 6 C pz
117 0.970356 7 C pz 171 -0.970356 10 C pz
42 0.504648 3 C pz 63 0.506705 4 C pz
81 -0.506705 5 C pz 96 -0.504648 6 C pz
Vector 105 Occ=0.000000D+00 E= 7.341999D-01 Symmetry=b1u
MO Center= -2.2D-15, 1.3D-16, 6.4D-16, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.811074 3 C pz 99 0.811074 6 C pz
117 0.811074 7 C pz 171 0.811074 10 C pz
9 -0.689896 1 C pz 27 -0.689896 2 C pz
135 -0.689896 8 C pz 153 -0.689896 9 C pz
54 -0.666950 3 C pz 108 -0.666950 6 C pz
Vector 106 Occ=0.000000D+00 E= 7.550886D-01 Symmetry=au
MO Center= 2.0D-16, -9.9D-16, 3.7D-17, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.902202 1 C pz 27 -0.902202 2 C pz
135 -0.902202 8 C pz 153 0.902202 9 C pz
18 -0.656024 1 C pz 36 0.656024 2 C pz
144 0.656024 8 C pz 162 -0.656024 9 C pz
6 -0.453924 1 C pz 24 0.453924 2 C pz
Vector 107 Occ=0.000000D+00 E= 7.616654D-01 Symmetry=b2u
MO Center= 1.2D-13, 2.0D-11, -1.2D-17, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 22.753831 3 C s 105 22.753831 6 C s
123 -22.753831 7 C s 177 -22.753831 10 C s
15 -12.583553 1 C s 33 -12.583553 2 C s
141 12.583553 8 C s 159 12.583553 9 C s
71 7.853946 4 C py 89 7.853946 5 C py
Vector 108 Occ=0.000000D+00 E= 7.717046D-01 Symmetry=ag
MO Center= -4.6D-14, -1.0D-12, -1.3D-16, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 24.958603 4 C s 87 24.958603 5 C s
51 -21.057664 3 C s 105 -21.057664 6 C s
123 -21.057664 7 C s 177 -21.057664 10 C s
15 8.468104 1 C s 33 8.468104 2 C s
141 8.468104 8 C s 159 8.468104 9 C s
Vector 109 Occ=0.000000D+00 E= 7.750005D-01 Symmetry=b2g
MO Center= -8.9D-16, 8.7D-16, -1.3D-15, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.270830 1 C pz 27 -1.270830 2 C pz
135 1.270830 8 C pz 153 -1.270830 9 C pz
18 -1.220978 1 C pz 36 1.220978 2 C pz
144 -1.220978 8 C pz 162 1.220978 9 C pz
72 -0.830448 4 C pz 90 0.830448 5 C pz
Vector 110 Occ=0.000000D+00 E= 7.922873D-01 Symmetry=b3g
MO Center= 2.4D-16, -2.0D-15, 8.2D-17, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 -1.015026 3 C pz 108 -1.015026 6 C pz
126 1.015026 7 C pz 180 1.015026 10 C pz
45 0.932945 3 C pz 99 0.932945 6 C pz
117 -0.932945 7 C pz 171 -0.932945 10 C pz
18 0.617339 1 C pz 36 0.617339 2 C pz
Vector 111 Occ=0.000000D+00 E= 7.929809D-01 Symmetry=b1u
MO Center= -1.9D-14, 4.0D-16, -9.9D-18, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.223763 4 C pz 81 1.223763 5 C pz
72 -1.210811 4 C pz 90 -1.210811 5 C pz
60 -0.693522 4 C pz 78 -0.693522 5 C pz
54 0.655492 3 C pz 108 0.655492 6 C pz
126 0.655492 7 C pz 180 0.655492 10 C pz
Vector 112 Occ=0.000000D+00 E= 7.978487D-01 Symmetry=b3u
MO Center= 7.6D-13, -5.7D-13, 1.1D-16, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 15.205855 4 C px 88 15.205855 5 C px
51 8.173105 3 C s 105 -8.173105 6 C s
123 -8.173105 7 C s 177 8.173105 10 C s
57 5.694252 4 C s 75 -5.694252 5 C s
69 5.355139 4 C s 87 -5.355139 5 C s
Vector 113 Occ=0.000000D+00 E= 8.122709D-01 Symmetry=b2u
MO Center= 1.1D-13, 6.8D-14, -1.9D-16, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.806408 1 C s 33 6.806408 2 C s
141 -6.806408 8 C s 159 -6.806408 9 C s
53 5.592693 3 C py 107 5.592693 6 C py
125 5.592693 7 C py 179 5.592693 10 C py
71 4.203956 4 C py 89 4.203956 5 C py
Vector 114 Occ=0.000000D+00 E= 8.148040D-01 Symmetry=b3u
MO Center= 4.7D-13, -4.0D-13, -4.1D-17, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 19.626105 1 C s 33 -19.626105 2 C s
141 19.626105 8 C s 159 -19.626105 9 C s
69 17.882282 4 C s 87 -17.882282 5 C s
70 12.943395 4 C px 88 12.943395 5 C px
51 9.381799 3 C s 105 -9.381799 6 C s
Vector 115 Occ=0.000000D+00 E= 8.229912D-01 Symmetry=b1g
MO Center= -9.0D-13, -4.4D-13, -9.6D-16, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 15.137018 4 C py 89 -15.137018 5 C py
15 -10.058914 1 C s 33 10.058914 2 C s
141 10.058914 8 C s 159 -10.058914 9 C s
53 8.921693 3 C py 107 -8.921693 6 C py
125 -8.921693 7 C py 179 8.921693 10 C py
Vector 116 Occ=0.000000D+00 E= 8.391555D-01 Symmetry=b1g
MO Center= 3.7D-12, 4.9D-10, 1.6D-15, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 18.691570 4 C py 89 -18.691570 5 C py
53 10.467997 3 C py 107 -10.467997 6 C py
125 -10.467997 7 C py 179 10.467997 10 C py
16 -7.383439 1 C px 34 -7.383439 2 C px
142 7.383439 8 C px 160 7.383439 9 C px
Vector 117 Occ=0.000000D+00 E= 8.397492D-01 Symmetry=b3u
MO Center= 1.1D-11, -4.7D-10, -6.3D-16, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 7.872464 1 C s 33 -7.872464 2 C s
141 7.872464 8 C s 159 -7.872464 9 C s
69 3.598063 4 C s 87 -3.598063 5 C s
3 -2.915250 1 C s 21 2.915250 2 C s
129 -2.915250 8 C s 147 2.915250 9 C s
Vector 118 Occ=0.000000D+00 E= 8.418584D-01 Symmetry=au
MO Center= -7.6D-17, -3.4D-15, -8.3D-16, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.824988 1 C pz 36 -1.824988 2 C pz
144 -1.824988 8 C pz 162 1.824988 9 C pz
54 1.720694 3 C pz 108 -1.720694 6 C pz
126 1.720694 7 C pz 180 -1.720694 10 C pz
45 -1.102088 3 C pz 99 1.102088 6 C pz
Vector 119 Occ=0.000000D+00 E= 8.437650D-01 Symmetry=ag
MO Center= -5.0D-12, 1.8D-11, -1.7D-17, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 6.672369 4 C s 75 6.672369 5 C s
69 5.441283 4 C s 87 5.441283 5 C s
70 -5.198573 4 C px 88 5.198573 5 C px
39 -3.526780 3 C s 93 -3.526780 6 C s
111 -3.526780 7 C s 165 -3.526780 10 C s
Vector 120 Occ=0.000000D+00 E= 8.457204D-01 Symmetry=b2u
MO Center= 2.0D-12, -1.9D-11, -4.7D-17, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.824855 3 C s 93 5.824855 6 C s
111 -5.824855 7 C s 165 -5.824855 10 C s
71 4.284086 4 C py 89 4.284086 5 C py
3 -4.051639 1 C s 21 -4.051639 2 C s
129 4.051639 8 C s 147 4.051639 9 C s
Vector 121 Occ=0.000000D+00 E= 8.601769D-01 Symmetry=ag
MO Center= -2.9D-12, 1.9D-14, 1.4D-16, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 11.787458 4 C s 87 11.787458 5 C s
15 -3.901332 1 C s 33 -3.901332 2 C s
141 -3.901332 8 C s 159 -3.901332 9 C s
3 3.097093 1 C s 21 3.097093 2 C s
129 3.097093 8 C s 147 3.097093 9 C s
Vector 122 Occ=0.000000D+00 E= 8.613969D-01 Symmetry=b1g
MO Center= -1.0D-12, 1.5D-12, 3.5D-17, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 16.817583 4 C py 89 -16.817583 5 C py
53 14.084129 3 C py 107 -14.084129 6 C py
125 -14.084129 7 C py 179 14.084129 10 C py
16 -11.590704 1 C px 34 -11.590704 2 C px
142 11.590704 8 C px 160 11.590704 9 C px
Vector 123 Occ=0.000000D+00 E= 8.790113D-01 Symmetry=ag
MO Center= -4.5D-11, -5.5D-11, 6.2D-18, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -21.808872 4 C s 87 -21.808872 5 C s
51 20.829857 3 C s 105 20.829857 6 C s
123 20.829857 7 C s 177 20.829857 10 C s
15 -9.870089 1 C s 33 -9.870089 2 C s
141 -9.870089 8 C s 159 -9.870089 9 C s
Vector 124 Occ=0.000000D+00 E= 8.791068D-01 Symmetry=b3u
MO Center= 8.0D-11, -1.4D-11, 1.4D-14, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 5.377085 1 C s 33 -5.377085 2 C s
57 5.383753 4 C s 75 -5.383753 5 C s
141 5.377085 8 C s 159 -5.377085 9 C s
16 -4.616143 1 C px 34 -4.616143 2 C px
142 -4.616143 8 C px 160 -4.616143 9 C px
Vector 125 Occ=0.000000D+00 E= 8.808716D-01 Symmetry=b2g
MO Center= 1.5D-14, 2.6D-15, -1.3D-14, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.034279 4 C pz 90 -5.034279 5 C pz
63 -2.442171 4 C pz 81 2.442171 5 C pz
54 -1.889902 3 C pz 108 1.889902 6 C pz
126 1.889902 7 C pz 180 -1.889902 10 C pz
18 -1.080003 1 C pz 36 1.080003 2 C pz
Vector 126 Occ=0.000000D+00 E= 8.884989D-01 Symmetry=b1g
MO Center= 1.3D-11, -1.3D-10, -5.8D-18, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 17.764810 4 C py 89 -17.764810 5 C py
15 -9.055759 1 C s 33 9.055759 2 C s
141 9.055759 8 C s 159 -9.055759 9 C s
51 7.854189 3 C s 105 -7.854189 6 C s
123 7.854189 7 C s 177 -7.854189 10 C s
Vector 127 Occ=0.000000D+00 E= 8.945129D-01 Symmetry=b2u
MO Center= -1.0D-11, 1.5D-11, 2.3D-17, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 5.443521 1 C s 33 5.443521 2 C s
141 -5.443521 8 C s 159 -5.443521 9 C s
71 3.844990 4 C py 89 3.844990 5 C py
17 2.554610 1 C py 35 2.554610 2 C py
143 2.554610 8 C py 161 2.554610 9 C py
Vector 128 Occ=0.000000D+00 E= 8.962457D-01 Symmetry=b3u
MO Center= -4.0D-11, 1.2D-10, 5.0D-16, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 23.327070 1 C s 33 -23.327070 2 C s
141 23.327070 8 C s 159 -23.327070 9 C s
69 20.463812 4 C s 87 -20.463812 5 C s
17 9.186554 1 C py 35 -9.186554 2 C py
143 -9.186554 8 C py 161 9.186554 9 C py
Vector 129 Occ=0.000000D+00 E= 9.031929D-01 Symmetry=b2u
MO Center= -4.2D-12, 4.3D-11, 5.0D-18, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 25.501129 3 C s 105 25.501129 6 C s
123 -25.501129 7 C s 177 -25.501129 10 C s
15 -12.776919 1 C s 33 -12.776919 2 C s
141 12.776919 8 C s 159 12.776919 9 C s
71 9.223883 4 C py 89 9.223883 5 C py
Vector 130 Occ=0.000000D+00 E= 9.097030D-01 Symmetry=ag
MO Center= 2.9D-13, 6.0D-13, 1.7D-16, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.546674 3 C s 105 6.546674 6 C s
123 6.546674 7 C s 177 6.546674 10 C s
69 -6.513619 4 C s 87 -6.513619 5 C s
15 -3.419670 1 C s 33 -3.419670 2 C s
141 -3.419670 8 C s 159 -3.419670 9 C s
Vector 131 Occ=0.000000D+00 E= 9.156078D-01 Symmetry=b1g
MO Center= 2.2D-13, 2.2D-12, -7.7D-18, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 14.373395 3 C py 107 -14.373395 6 C py
125 -14.373395 7 C py 179 14.373395 10 C py
16 -11.234184 1 C px 34 -11.234184 2 C px
142 11.234184 8 C px 160 11.234184 9 C px
39 -9.825401 3 C s 93 9.825401 6 C s
Vector 132 Occ=0.000000D+00 E= 9.387824D-01 Symmetry=b2u
MO Center= -4.1D-12, -3.1D-12, 7.5D-18, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.560325 3 C s 105 11.560325 6 C s
123 -11.560325 7 C s 177 -11.560325 10 C s
15 -6.324847 1 C s 33 -6.324847 2 C s
141 6.324847 8 C s 159 6.324847 9 C s
71 3.981749 4 C py 89 3.981749 5 C py
Vector 133 Occ=0.000000D+00 E= 9.841981D-01 Symmetry=b3u
MO Center= -1.6D-12, -4.0D-11, -7.8D-16, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 26.397779 4 C px 88 26.397779 5 C px
16 -12.783397 1 C px 34 -12.783397 2 C px
142 -12.783397 8 C px 160 -12.783397 9 C px
53 12.674411 3 C py 107 -12.674411 6 C py
125 12.674411 7 C py 179 -12.674411 10 C py
Vector 134 Occ=0.000000D+00 E= 9.897378D-01 Symmetry=b1g
MO Center= 5.5D-13, 3.7D-11, -6.4D-18, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 15.326079 4 C py 89 -15.326079 5 C py
53 13.295222 3 C py 107 -13.295222 6 C py
125 -13.295222 7 C py 179 13.295222 10 C py
16 -11.034956 1 C px 34 -11.034956 2 C px
142 11.034956 8 C px 160 11.034956 9 C px
Vector 135 Occ=0.000000D+00 E= 1.092435D+00 Symmetry=b3u
MO Center= -2.1D-13, 6.2D-13, -2.7D-18, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 10.131815 4 C px 88 10.131815 5 C px
53 7.283177 3 C py 107 -7.283177 6 C py
125 7.283177 7 C py 179 -7.283177 10 C py
69 -6.577844 4 C s 87 6.577844 5 C s
57 5.888612 4 C s 75 -5.888612 5 C s
Vector 136 Occ=0.000000D+00 E= 1.150797D+00 Symmetry=b2u
MO Center= 2.6D-12, -5.3D-12, 1.0D-17, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.884149 3 C s 93 2.884149 6 C s
111 -2.884149 7 C s 165 -2.884149 10 C s
71 2.419863 4 C py 89 2.419863 5 C py
62 2.404894 4 C py 80 2.404894 5 C py
3 -1.703471 1 C s 21 -1.703471 2 C s
Vector 137 Occ=0.000000D+00 E= 1.161140D+00 Symmetry=b1g
MO Center= -3.0D-12, 4.8D-13, -4.4D-17, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 7.000814 3 C py 107 -7.000814 6 C py
125 -7.000814 7 C py 179 7.000814 10 C py
71 6.370059 4 C py 89 -6.370059 5 C py
16 -5.843454 1 C px 34 -5.843454 2 C px
142 5.843454 8 C px 160 5.843454 9 C px
Vector 138 Occ=0.000000D+00 E= 1.193510D+00 Symmetry=ag
MO Center= -9.6D-13, 4.6D-12, 8.7D-19, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 9.372227 4 C s 75 9.372227 5 C s
39 -5.250628 3 C s 93 -5.250628 6 C s
111 -5.250628 7 C s 165 -5.250628 10 C s
69 4.781439 4 C s 87 4.781439 5 C s
51 -3.822200 3 C s 105 -3.822200 6 C s
Vector 139 Occ=0.000000D+00 E= 1.215079D+00 Symmetry=b3g
MO Center= -2.3D-13, 4.3D-13, -6.3D-17, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 0.218285 13 H pz 200 0.218285 14 H pz
205 -0.218285 15 H pz 220 -0.218285 18 H pz
65 0.195927 4 C d -1 83 0.195927 5 C d -1
49 0.193289 3 C d 1 103 -0.193289 6 C d 1
121 0.193289 7 C d 1 175 -0.193289 10 C d 1
Vector 140 Occ=0.000000D+00 E= 1.260797D+00 Symmetry=b1u
MO Center= -2.3D-13, 1.1D-14, 1.2D-17, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.253990 11 H pz 190 0.253990 12 H pz
210 0.253990 16 H pz 215 0.253990 17 H pz
11 -0.229160 1 C d -1 29 -0.229160 2 C d -1
137 0.229160 8 C d -1 155 0.229160 9 C d -1
67 0.179396 4 C d 1 85 -0.179396 5 C d 1
Vector 141 Occ=0.000000D+00 E= 1.292611D+00 Symmetry=b1u
MO Center= -2.0D-14, 4.9D-13, -3.8D-17, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.308037 4 C d 1 85 -0.308037 5 C d 1
13 0.260541 1 C d 1 31 -0.260541 2 C d 1
139 0.260541 8 C d 1 157 -0.260541 9 C d 1
47 0.184291 3 C d -1 101 0.184291 6 C d -1
119 -0.184291 7 C d -1 173 -0.184291 10 C d -1
Vector 142 Occ=0.000000D+00 E= 1.293130D+00 Symmetry=au
MO Center= 1.5D-13, 5.6D-13, -6.2D-17, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 0.289798 13 H pz 200 -0.289798 14 H pz
205 0.289798 15 H pz 220 -0.289798 18 H pz
49 0.233021 3 C d 1 103 0.233021 6 C d 1
121 -0.233021 7 C d 1 175 -0.233021 10 C d 1
65 0.160005 4 C d -1 83 -0.160005 5 C d -1
Vector 143 Occ=0.000000D+00 E= 1.319573D+00 Symmetry=b3g
MO Center= -2.7D-13, -4.7D-13, 1.2D-16, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.278228 4 C d -1 83 0.278228 5 C d -1
47 -0.244278 3 C d -1 101 -0.244278 6 C d -1
119 -0.244278 7 C d -1 173 -0.244278 10 C d -1
11 0.202817 1 C d -1 29 0.202817 2 C d -1
137 0.202817 8 C d -1 155 0.202817 9 C d -1
Vector 144 Occ=0.000000D+00 E= 1.323439D+00 Symmetry=ag
MO Center= 2.7D-13, -4.0D-12, -9.1D-17, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.961297 3 C px 97 -2.961297 6 C px
115 -2.961297 7 C px 169 2.961297 10 C px
61 -2.488547 4 C px 79 2.488547 5 C px
51 1.995625 3 C s 105 1.995625 6 C s
123 1.995625 7 C s 177 1.995625 10 C s
Vector 145 Occ=0.000000D+00 E= 1.324285D+00 Symmetry=b2g
MO Center= 1.5D-13, -3.7D-13, -1.8D-16, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.623130 4 C pz 90 -0.623130 5 C pz
185 -0.241849 11 H pz 190 0.241849 12 H pz
210 -0.241849 16 H pz 215 0.241849 17 H pz
54 -0.221555 3 C pz 108 0.221555 6 C pz
126 0.221555 7 C pz 180 -0.221555 10 C pz
Vector 146 Occ=0.000000D+00 E= 1.333394D+00 Symmetry=b3g
MO Center= 8.0D-14, -9.2D-14, -1.4D-16, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.269731 1 C d 1 31 -0.269731 2 C d 1
139 -0.269731 8 C d 1 157 0.269731 9 C d 1
185 -0.219518 11 H pz 190 -0.219518 12 H pz
210 0.219518 16 H pz 215 0.219518 17 H pz
195 0.207685 13 H pz 200 0.207685 14 H pz
Vector 147 Occ=0.000000D+00 E= 1.345815D+00 Symmetry=b2u
MO Center= 2.5D-13, 4.5D-12, 1.1D-16, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.890095 3 C s 93 5.890095 6 C s
111 -5.890095 7 C s 165 -5.890095 10 C s
62 4.956218 4 C py 80 4.956218 5 C py
43 4.797865 3 C px 97 -4.797865 6 C px
115 4.797865 7 C px 169 -4.797865 10 C px
Vector 148 Occ=0.000000D+00 E= 1.380064D+00 Symmetry=b1u
MO Center= 6.1D-14, -3.6D-13, 1.1D-16, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 -0.298722 13 H pz 200 -0.298722 14 H pz
205 -0.298722 15 H pz 220 -0.298722 18 H pz
67 0.276004 4 C d 1 85 -0.276004 5 C d 1
45 0.171405 3 C pz 99 0.171405 6 C pz
117 0.171405 7 C pz 171 0.171405 10 C pz
Vector 149 Occ=0.000000D+00 E= 1.385377D+00 Symmetry=au
MO Center= 2.7D-13, -1.7D-13, -4.1D-16, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.257234 3 C d -1 65 -0.257824 4 C d -1
83 0.257824 5 C d -1 101 -0.257234 6 C d -1
119 -0.257234 7 C d -1 173 0.257234 10 C d -1
185 -0.232813 11 H pz 190 0.232813 12 H pz
210 0.232813 16 H pz 215 -0.232813 17 H pz
Vector 150 Occ=0.000000D+00 E= 1.408824D+00 Symmetry=b1g
MO Center= 8.3D-14, -1.3D-11, 4.4D-16, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 5.817886 3 C py 107 -5.817886 6 C py
125 -5.817886 7 C py 179 5.817886 10 C py
62 -5.727861 4 C py 80 5.727861 5 C py
16 -4.626965 1 C px 34 -4.626965 2 C px
142 4.626965 8 C px 160 4.626965 9 C px
Vector 151 Occ=0.000000D+00 E= 1.421264D+00 Symmetry=b3u
MO Center= 1.5D-12, 1.4D-11, 2.8D-17, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 13.177705 4 C px 79 13.177705 5 C px
15 10.634170 1 C s 33 -10.634170 2 C s
69 10.596465 4 C s 87 -10.596465 5 C s
141 10.634170 8 C s 159 -10.634170 9 C s
39 6.855319 3 C s 93 -6.855319 6 C s
Vector 152 Occ=0.000000D+00 E= 1.602377D+00 Symmetry=b3u
MO Center= 4.0D-14, -1.2D-12, 6.9D-18, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 23.506495 4 C s 75 -23.506495 5 C s
3 -12.976416 1 C s 21 12.976416 2 C s
129 -12.976416 8 C s 147 12.976416 9 C s
39 -10.250107 3 C s 93 10.250107 6 C s
111 10.250107 7 C s 165 -10.250107 10 C s
Vector 153 Occ=0.000000D+00 E= 1.659195D+00 Symmetry=b1g
MO Center= -5.3D-13, 9.5D-13, -1.3D-18, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.675882 3 C s 93 -18.675882 6 C s
111 18.675882 7 C s 165 -18.675882 10 C s
62 18.171093 4 C py 80 -18.171093 5 C py
3 14.509668 1 C s 21 -14.509668 2 C s
129 -14.509668 8 C s 147 14.509668 9 C s
Vector 154 Occ=0.000000D+00 E= 1.710377D+00 Symmetry=ag
MO Center= -9.7D-14, 3.5D-13, 6.5D-18, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 4.889263 4 C s 87 4.889263 5 C s
51 -2.562722 3 C s 105 -2.562722 6 C s
123 -2.562722 7 C s 177 -2.562722 10 C s
70 -0.672321 4 C px 88 0.672321 5 C px
52 -0.624032 3 C px 53 -0.621392 3 C py
Vector 155 Occ=0.000000D+00 E= 1.712184D+00 Symmetry=b2g
MO Center= -1.7D-14, -1.1D-13, -1.2D-16, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.283678 4 C pz 81 -1.283678 5 C pz
45 -0.861458 3 C pz 99 0.861458 6 C pz
117 0.861458 7 C pz 171 -0.861458 10 C pz
9 -0.714098 1 C pz 27 0.714098 2 C pz
135 -0.714098 8 C pz 153 0.714098 9 C pz
Vector 156 Occ=0.000000D+00 E= 1.721830D+00 Symmetry=b2u
MO Center= -2.2D-13, 9.5D-13, 1.4D-17, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.266281 3 C s 105 1.266281 6 C s
123 -1.266281 7 C s 177 -1.266281 10 C s
44 -0.834118 3 C py 98 -0.834118 6 C py
116 -0.834118 7 C py 170 -0.834118 10 C py
15 -0.746014 1 C s 33 -0.746014 2 C s
Vector 157 Occ=0.000000D+00 E= 1.753339D+00 Symmetry=ag
MO Center= 5.9D-14, -5.7D-13, 3.8D-17, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.925861 4 C s 87 1.925861 5 C s
51 -0.886637 3 C s 105 -0.886637 6 C s
123 -0.886637 7 C s 177 -0.886637 10 C s
3 -0.699730 1 C s 21 -0.699730 2 C s
39 0.698884 3 C s 93 0.698884 6 C s
Vector 158 Occ=0.000000D+00 E= 1.756785D+00 Symmetry=au
MO Center= 4.7D-14, 4.1D-13, -3.4D-17, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.690432 1 C pz 27 -0.690432 2 C pz
135 -0.690432 8 C pz 153 0.690432 9 C pz
18 -0.464789 1 C pz 36 0.464789 2 C pz
144 0.464789 8 C pz 162 -0.464789 9 C pz
45 0.448644 3 C pz 99 -0.448644 6 C pz
Vector 159 Occ=0.000000D+00 E= 1.780813D+00 Symmetry=b1u
MO Center= 3.3D-14, 9.5D-14, -3.8D-18, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.471925 3 C pz 99 0.471925 6 C pz
117 0.471925 7 C pz 171 0.471925 10 C pz
63 -0.415924 4 C pz 81 -0.415924 5 C pz
67 -0.388362 4 C d 1 85 0.388362 5 C d 1
195 -0.286522 13 H pz 200 -0.286522 14 H pz
Vector 160 Occ=0.000000D+00 E= 1.819080D+00 Symmetry=b2g
MO Center= 1.7D-14, -2.7D-13, -1.1D-16, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.671644 4 C pz 90 -0.671644 5 C pz
63 -0.528639 4 C pz 81 0.528639 5 C pz
9 -0.360251 1 C pz 27 0.360251 2 C pz
135 -0.360251 8 C pz 153 0.360251 9 C pz
47 0.353278 3 C d -1 101 -0.353278 6 C d -1
Vector 161 Occ=0.000000D+00 E= 1.820336D+00 Symmetry=b2u
MO Center= -1.8D-12, -2.4D-11, 7.5D-17, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.488023 3 C s 105 3.488023 6 C s
123 -3.488023 7 C s 177 -3.488023 10 C s
15 -2.096123 1 C s 33 -2.096123 2 C s
141 2.096123 8 C s 159 2.096123 9 C s
71 1.485622 4 C py 89 1.485622 5 C py
Vector 162 Occ=0.000000D+00 E= 1.822525D+00 Symmetry=b1g
MO Center= -2.7D-12, 4.4D-14, 2.5D-17, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 5.690890 4 C py 89 -5.690890 5 C py
39 4.561977 3 C s 93 -4.561977 6 C s
111 4.561977 7 C s 165 -4.561977 10 C s
3 4.451482 1 C s 21 -4.451482 2 C s
129 -4.451482 8 C s 147 4.451482 9 C s
Vector 163 Occ=0.000000D+00 E= 1.829576D+00 Symmetry=ag
MO Center= 2.5D-14, 2.5D-11, -1.5D-17, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 9.457239 4 C s 87 9.457239 5 C s
51 -5.445676 3 C s 105 -5.445676 6 C s
123 -5.445676 7 C s 177 -5.445676 10 C s
70 -2.180311 4 C px 88 2.180311 5 C px
57 1.534397 4 C s 75 1.534397 5 C s
Vector 164 Occ=0.000000D+00 E= 1.836827D+00 Symmetry=b2u
MO Center= 4.3D-12, 1.0D-12, 9.5D-16, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.603960 1 C s 33 2.603960 2 C s
141 -2.603960 8 C s 159 -2.603960 9 C s
51 -2.353891 3 C s 105 -2.353891 6 C s
123 2.353891 7 C s 177 2.353891 10 C s
39 2.172420 3 C s 93 2.172420 6 C s
Vector 165 Occ=0.000000D+00 E= 1.838112D+00 Symmetry=b3g
MO Center= -6.2D-14, -9.0D-14, -1.2D-15, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.403657 4 C d -1 83 0.403657 5 C d -1
45 0.368488 3 C pz 99 0.368488 6 C pz
117 -0.368488 7 C pz 171 -0.368488 10 C pz
195 -0.357444 13 H pz 200 -0.357444 14 H pz
205 0.357444 15 H pz 220 0.357444 18 H pz
Vector 166 Occ=0.000000D+00 E= 1.862284D+00 Symmetry=ag
MO Center= 3.6D-15, -2.4D-12, 5.1D-18, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.728703 3 C s 105 2.728703 6 C s
123 2.728703 7 C s 177 2.728703 10 C s
15 -2.376599 1 C s 33 -2.376599 2 C s
141 -2.376599 8 C s 159 -2.376599 9 C s
44 0.864785 3 C py 98 0.864785 6 C py
Vector 167 Occ=0.000000D+00 E= 1.878352D+00 Symmetry=b1g
MO Center= 9.7D-13, 5.2D-14, 8.0D-17, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.219659 3 C s 93 -6.219659 6 C s
111 6.219659 7 C s 165 -6.219659 10 C s
62 5.832668 4 C py 80 -5.832668 5 C py
71 4.560521 4 C py 89 -4.560521 5 C py
15 -2.194530 1 C s 33 2.194530 2 C s
Vector 168 Occ=0.000000D+00 E= 1.882034D+00 Symmetry=b3u
MO Center= -3.8D-13, 6.2D-13, 7.3D-17, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 8.611501 4 C px 88 8.611501 5 C px
69 4.361552 4 C s 87 -4.361552 5 C s
15 4.212943 1 C s 33 -4.212943 2 C s
141 4.212943 8 C s 159 -4.212943 9 C s
51 3.725292 3 C s 105 -3.725292 6 C s
Vector 169 Occ=0.000000D+00 E= 1.884420D+00 Symmetry=b3u
MO Center= 3.8D-15, -1.5D-13, 7.9D-17, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 4.431718 1 C s 33 -4.431718 2 C s
141 4.431718 8 C s 159 -4.431718 9 C s
16 -2.766636 1 C px 34 -2.766636 2 C px
142 -2.766636 8 C px 160 -2.766636 9 C px
70 2.712436 4 C px 88 2.712436 5 C px
Vector 170 Occ=0.000000D+00 E= 1.896848D+00 Symmetry=b2u
MO Center= 1.1D-13, -8.0D-13, 2.3D-17, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 2.814173 1 C s 21 2.814173 2 C s
129 -2.814173 8 C s 147 -2.814173 9 C s
39 -2.193046 3 C s 93 -2.193046 6 C s
111 2.193046 7 C s 165 2.193046 10 C s
44 1.745161 3 C py 98 1.745161 6 C py
Vector 171 Occ=0.000000D+00 E= 1.972560D+00 Symmetry=au
MO Center= -6.6D-13, 6.2D-14, 1.6D-17, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 0.363021 13 H pz 200 -0.363021 14 H pz
205 0.363021 15 H pz 220 -0.363021 18 H pz
49 -0.265861 3 C d 1 103 -0.265861 6 C d 1
121 0.265861 7 C d 1 175 0.265861 10 C d 1
65 -0.255552 4 C d -1 83 0.255552 5 C d -1
Vector 172 Occ=0.000000D+00 E= 1.983222D+00 Symmetry=b3g
MO Center= 6.4D-13, 1.2D-11, 1.1D-16, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.408104 11 H pz 190 0.408104 12 H pz
210 -0.408104 16 H pz 215 -0.408104 17 H pz
11 0.270058 1 C d -1 29 0.270058 2 C d -1
137 0.270058 8 C d -1 155 0.270058 9 C d -1
13 0.220372 1 C d 1 31 -0.220372 2 C d 1
Vector 173 Occ=0.000000D+00 E= 1.985458D+00 Symmetry=b1u
MO Center= -1.2D-13, -1.2D-11, -1.2D-17, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.395338 11 H pz 190 0.395338 12 H pz
210 0.395338 16 H pz 215 0.395338 17 H pz
11 0.288443 1 C d -1 29 0.288443 2 C d -1
137 -0.288443 8 C d -1 155 -0.288443 9 C d -1
195 0.225670 13 H pz 200 0.225670 14 H pz
Vector 174 Occ=0.000000D+00 E= 1.994367D+00 Symmetry=ag
MO Center= -2.0D-13, -2.5D-15, 2.8D-17, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 4.647386 4 C s 75 4.647386 5 C s
69 -2.991151 4 C s 87 -2.991151 5 C s
61 -2.623165 4 C px 79 2.623165 5 C px
44 -2.217181 3 C py 98 -2.217181 6 C py
116 2.217181 7 C py 170 2.217181 10 C py
Vector 175 Occ=0.000000D+00 E= 2.001538D+00 Symmetry=b3u
MO Center= -8.1D-14, -5.2D-14, -6.9D-18, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 7.671322 1 C s 33 -7.671322 2 C s
69 7.698764 4 C s 87 -7.698764 5 C s
141 7.671322 8 C s 159 -7.671322 9 C s
57 -3.342404 4 C s 75 3.342404 5 C s
17 2.873339 1 C py 35 -2.873339 2 C py
Vector 176 Occ=0.000000D+00 E= 2.057977D+00 Symmetry=ag
MO Center= 8.7D-13, 5.4D-13, 6.8D-18, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 9.834431 4 C s 87 9.834431 5 C s
51 -8.082883 3 C s 105 -8.082883 6 C s
123 -8.082883 7 C s 177 -8.082883 10 C s
15 3.160040 1 C s 33 3.160040 2 C s
141 3.160040 8 C s 159 3.160040 9 C s
Vector 177 Occ=0.000000D+00 E= 2.077701D+00 Symmetry=b2g
MO Center= -1.8D-14, -7.2D-14, 1.1D-17, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.938540 4 C pz 90 -0.938540 5 C pz
49 -0.387098 3 C d 1 103 -0.387098 6 C d 1
121 -0.387098 7 C d 1 175 -0.387098 10 C d 1
195 0.350645 13 H pz 200 -0.350645 14 H pz
205 -0.350645 15 H pz 220 0.350645 18 H pz
Vector 178 Occ=0.000000D+00 E= 2.114646D+00 Symmetry=b2u
MO Center= 3.8D-13, 1.5D-13, 3.7D-18, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.989324 3 C s 105 10.989324 6 C s
123 -10.989324 7 C s 177 -10.989324 10 C s
15 -5.679927 1 C s 33 -5.679927 2 C s
141 5.679927 8 C s 159 5.679927 9 C s
71 4.454137 4 C py 89 4.454137 5 C py
Vector 179 Occ=0.000000D+00 E= 2.150640D+00 Symmetry=b1g
MO Center= -2.1D-12, -5.3D-12, 3.5D-18, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 5.951690 4 C py 80 -5.951690 5 C py
71 4.789744 4 C py 89 -4.789744 5 C py
44 3.467363 3 C py 51 3.454760 3 C s
98 -3.467363 6 C py 105 -3.454760 6 C s
116 -3.467363 7 C py 123 3.454760 7 C s
Vector 180 Occ=0.000000D+00 E= 2.178416D+00 Symmetry=b3u
MO Center= -1.0D-13, 5.8D-12, 1.9D-17, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 16.613069 4 C px 88 16.613069 5 C px
53 9.088246 3 C py 107 -9.088246 6 C py
125 9.088246 7 C py 179 -9.088246 10 C py
16 -8.678019 1 C px 34 -8.678019 2 C px
142 -8.678019 8 C px 160 -8.678019 9 C px
Vector 181 Occ=0.000000D+00 E= 2.187359D+00 Symmetry=b1g
MO Center= -1.2D-11, 2.5D-12, 1.8D-18, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.016674 3 C py 107 -6.016674 6 C py
125 -6.016674 7 C py 179 6.016674 10 C py
16 -4.438993 1 C px 34 -4.438993 2 C px
142 4.438993 8 C px 160 4.438993 9 C px
71 2.321748 4 C py 89 -2.321748 5 C py
Vector 182 Occ=0.000000D+00 E= 2.188389D+00 Symmetry=b2u
MO Center= 1.3D-11, -2.2D-14, 2.5D-18, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.538437 3 C s 105 5.538437 6 C s
123 -5.538437 7 C s 177 -5.538437 10 C s
15 -3.530910 1 C s 33 -3.530910 2 C s
141 3.530910 8 C s 159 3.530910 9 C s
52 2.358121 3 C px 106 -2.358121 6 C px
Vector 183 Occ=0.000000D+00 E= 2.204244D+00 Symmetry=b1u
MO Center= 9.2D-14, 6.8D-14, 4.3D-15, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -0.353714 3 C d 1 103 0.353714 6 C d 1
121 0.353714 7 C d 1 175 -0.353714 10 C d 1
47 0.321751 3 C d -1 101 0.321751 6 C d -1
119 -0.321751 7 C d -1 173 -0.321751 10 C d -1
195 0.251356 13 H pz 200 0.251356 14 H pz
Vector 184 Occ=0.000000D+00 E= 2.204412D+00 Symmetry=ag
MO Center= 1.0D-12, 1.8D-13, -4.3D-15, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 4.271674 4 C s 75 4.271674 5 C s
3 -1.785147 1 C s 21 -1.785147 2 C s
44 -1.783652 3 C py 98 -1.783652 6 C py
116 1.783652 7 C py 129 -1.785147 8 C s
147 -1.785147 9 C s 170 1.783652 10 C py
Vector 185 Occ=0.000000D+00 E= 2.205088D+00 Symmetry=b3u
MO Center= -8.1D-13, -4.2D-12, 9.7D-17, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.850074 4 C s 75 -2.850074 5 C s
61 2.417460 4 C px 79 2.417460 5 C px
3 -2.169034 1 C s 21 2.169034 2 C s
129 -2.169034 8 C s 147 2.169034 9 C s
69 -2.147529 4 C s 87 2.147529 5 C s
Vector 186 Occ=0.000000D+00 E= 2.263277D+00 Symmetry=b1g
MO Center= -4.9D-13, 5.1D-13, 1.2D-17, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 12.237562 4 C py 89 -12.237562 5 C py
53 8.321658 3 C py 107 -8.321658 6 C py
125 -8.321658 7 C py 179 8.321658 10 C py
16 -7.292492 1 C px 34 -7.292492 2 C px
142 7.292492 8 C px 160 7.292492 9 C px
Vector 187 Occ=0.000000D+00 E= 2.270078D+00 Symmetry=b2u
MO Center= 5.2D-14, 8.5D-14, 2.7D-18, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.652891 3 C s 105 2.652891 6 C s
123 -2.652891 7 C s 177 -2.652891 10 C s
62 2.220513 4 C py 80 2.220513 5 C py
3 2.164291 1 C s 21 2.164291 2 C s
129 -2.164291 8 C s 147 -2.164291 9 C s
Vector 188 Occ=0.000000D+00 E= 2.279871D+00 Symmetry=b2g
MO Center= -1.8D-14, 1.5D-13, -7.3D-17, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.647455 4 C d 1 85 0.647455 5 C d 1
72 0.549545 4 C pz 90 -0.549545 5 C pz
13 0.288298 1 C d 1 31 0.288298 2 C d 1
139 0.288298 8 C d 1 157 0.288298 9 C d 1
11 -0.246513 1 C d -1 29 0.246513 2 C d -1
Vector 189 Occ=0.000000D+00 E= 2.320162D+00 Symmetry=b3g
MO Center= 3.4D-14, 5.1D-13, 1.3D-17, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.442605 3 C d -1 101 0.442605 6 C d -1
119 0.442605 7 C d -1 173 0.442605 10 C d -1
11 0.334922 1 C d -1 29 0.334922 2 C d -1
137 0.334922 8 C d -1 155 0.334922 9 C d -1
65 0.262132 4 C d -1 83 0.262132 5 C d -1
Vector 190 Occ=0.000000D+00 E= 2.322875D+00 Symmetry=au
MO Center= -9.8D-14, -9.0D-15, 2.6D-17, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.470519 1 C d 1 31 0.470519 2 C d 1
139 -0.470519 8 C d 1 157 -0.470519 9 C d 1
65 -0.395482 4 C d -1 83 0.395482 5 C d -1
185 0.195276 11 H pz 190 -0.195276 12 H pz
210 -0.195276 16 H pz 215 0.195276 17 H pz
Vector 191 Occ=0.000000D+00 E= 2.385300D+00 Symmetry=b3u
MO Center= -2.0D-14, 8.1D-12, -6.8D-19, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 7.690855 4 C s 87 -7.690855 5 C s
15 7.422084 1 C s 33 -7.422084 2 C s
141 7.422084 8 C s 159 -7.422084 9 C s
61 6.970953 4 C px 79 6.970953 5 C px
39 3.769643 3 C s 93 -3.769643 6 C s
Vector 192 Occ=0.000000D+00 E= 2.393943D+00 Symmetry=b1u
MO Center= -5.4D-14, -3.8D-13, 3.8D-17, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.379203 3 C d -1 101 0.379203 6 C d -1
119 -0.379203 7 C d -1 173 -0.379203 10 C d -1
11 0.347466 1 C d -1 29 0.347466 2 C d -1
137 -0.347466 8 C d -1 155 -0.347466 9 C d -1
49 0.294922 3 C d 1 103 -0.294922 6 C d 1
Vector 193 Occ=0.000000D+00 E= 2.414622D+00 Symmetry=b1g
MO Center= -1.1D-13, -8.0D-12, 2.4D-18, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.578041 3 C py 107 -2.578041 6 C py
125 -2.578041 7 C py 179 2.578041 10 C py
71 2.115233 4 C py 89 -2.115233 5 C py
16 -1.425872 1 C px 34 -1.425872 2 C px
142 1.425872 8 C px 160 1.425872 9 C px
Vector 194 Occ=0.000000D+00 E= 2.426140D+00 Symmetry=ag
MO Center= 8.3D-14, -3.3D-13, -4.9D-17, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -4.270127 4 C s 87 -4.270127 5 C s
51 3.898076 3 C s 105 3.898076 6 C s
123 3.898076 7 C s 177 3.898076 10 C s
57 -2.577363 4 C s 75 -2.577363 5 C s
15 -1.760964 1 C s 33 -1.760964 2 C s
Vector 195 Occ=0.000000D+00 E= 2.428620D+00 Symmetry=b3g
MO Center= -6.3D-14, -2.2D-13, 3.4D-17, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.457479 4 C d -1 83 -0.457479 5 C d -1
49 0.437330 3 C d 1 103 -0.437330 6 C d 1
121 0.437330 7 C d 1 175 -0.437330 10 C d 1
195 -0.229399 13 H pz 200 -0.229399 14 H pz
205 0.229399 15 H pz 220 0.229399 18 H pz
Vector 196 Occ=0.000000D+00 E= 2.480153D+00 Symmetry=b2g
MO Center= 6.7D-14, 1.7D-13, -7.0D-18, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.427178 1 C d 1 31 0.427178 2 C d 1
139 0.427178 8 C d 1 157 0.427178 9 C d 1
72 0.419342 4 C pz 90 -0.419342 5 C pz
11 0.310670 1 C d -1 29 -0.310670 2 C d -1
137 -0.310670 8 C d -1 155 0.310670 9 C d -1
Vector 197 Occ=0.000000D+00 E= 2.532991D+00 Symmetry=au
MO Center= 1.2D-13, -8.6D-14, 1.2D-17, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.468141 1 C d -1 29 -0.468141 2 C d -1
137 0.468141 8 C d -1 155 -0.468141 9 C d -1
49 -0.302458 3 C d 1 103 -0.302458 6 C d 1
121 0.302458 7 C d 1 175 0.302458 10 C d 1
47 -0.260465 3 C d -1 101 0.260465 6 C d -1
Vector 198 Occ=0.000000D+00 E= 2.575432D+00 Symmetry=b3u
MO Center= -2.8D-13, 1.2D-14, 1.2D-17, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 7.986178 4 C s 75 -7.986178 5 C s
15 -5.635857 1 C s 33 5.635857 2 C s
141 -5.635857 8 C s 159 5.635857 9 C s
69 -4.572213 4 C s 87 4.572213 5 C s
61 3.575538 4 C px 79 3.575538 5 C px
Vector 199 Occ=0.000000D+00 E= 2.631616D+00 Symmetry=b2u
MO Center= -3.9D-14, 2.2D-14, -5.2D-18, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.472801 3 C s 93 3.472801 6 C s
111 -3.472801 7 C s 165 -3.472801 10 C s
51 -2.215675 3 C s 105 -2.215675 6 C s
123 2.215675 7 C s 177 2.215675 10 C s
62 1.965689 4 C py 80 1.965689 5 C py
Vector 200 Occ=0.000000D+00 E= 2.644136D+00 Symmetry=b1g
MO Center= -3.8D-15, 3.7D-14, 1.1D-17, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 3.187769 1 C s 21 -3.187769 2 C s
129 -3.187769 8 C s 147 3.187769 9 C s
71 1.926810 4 C py 89 -1.926810 5 C py
15 -1.899508 1 C s 33 1.899508 2 C s
141 1.899508 8 C s 159 -1.899508 9 C s
Vector 201 Occ=0.000000D+00 E= 2.658319D+00 Symmetry=au
MO Center= 5.0D-14, 1.8D-14, -1.6D-17, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.523833 4 C d -1 83 -0.523833 5 C d -1
13 0.346552 1 C d 1 31 0.346552 2 C d 1
139 -0.346552 8 C d 1 157 -0.346552 9 C d 1
47 0.323557 3 C d -1 101 -0.323557 6 C d -1
119 -0.323557 7 C d -1 173 0.323557 10 C d -1
Vector 202 Occ=0.000000D+00 E= 2.679534D+00 Symmetry=ag
MO Center= 3.1D-14, 3.1D-14, -3.5D-18, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 3.912780 4 C s 75 3.912780 5 C s
39 -3.345206 3 C s 93 -3.345206 6 C s
111 -3.345206 7 C s 165 -3.345206 10 C s
51 1.598554 3 C s 105 1.598554 6 C s
123 1.598554 7 C s 177 1.598554 10 C s
Vector 203 Occ=0.000000D+00 E= 2.695130D+00 Symmetry=b2g
MO Center= 5.9D-14, -2.9D-13, 1.9D-17, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.518304 4 C d 1 85 0.518304 5 C d 1
47 -0.382564 3 C d -1 101 0.382564 6 C d -1
119 -0.382564 7 C d -1 173 0.382564 10 C d -1
11 0.290204 1 C d -1 29 -0.290204 2 C d -1
137 -0.290204 8 C d -1 155 0.290204 9 C d -1
Vector 204 Occ=0.000000D+00 E= 2.759387D+00 Symmetry=b2u
MO Center= 1.7D-13, -1.1D-14, -5.7D-18, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.398224 3 C s 105 3.398224 6 C s
123 -3.398224 7 C s 177 -3.398224 10 C s
71 1.345066 4 C py 89 1.345066 5 C py
52 1.180268 3 C px 106 -1.180268 6 C px
124 1.180268 7 C px 178 -1.180268 10 C px
Vector 205 Occ=0.000000D+00 E= 2.784891D+00 Symmetry=ag
MO Center= 9.6D-14, 8.5D-13, -8.3D-18, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.660587 4 C s 87 1.660587 5 C s
51 -1.314439 3 C s 105 -1.314439 6 C s
123 -1.314439 7 C s 177 -1.314439 10 C s
3 -0.814729 1 C s 21 -0.814729 2 C s
129 -0.814729 8 C s 147 -0.814729 9 C s
Vector 206 Occ=0.000000D+00 E= 2.801749D+00 Symmetry=b2u
MO Center= 3.1D-13, -8.2D-13, -1.0D-17, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.466565 4 C py 89 1.466565 5 C py
15 1.168784 1 C s 33 1.168784 2 C s
141 -1.168784 8 C s 159 -1.168784 9 C s
182 0.822543 11 H s 187 0.822543 12 H s
207 -0.822543 16 H s 212 -0.822543 17 H s
Vector 207 Occ=0.000000D+00 E= 2.812607D+00 Symmetry=b3u
MO Center= -2.7D-13, -6.5D-14, -1.0D-17, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.846896 4 C px 79 2.846896 5 C px
15 -1.628670 1 C s 33 1.628670 2 C s
141 -1.628670 8 C s 159 1.628670 9 C s
3 1.313017 1 C s 21 -1.313017 2 C s
129 1.313017 8 C s 147 -1.313017 9 C s
Vector 208 Occ=0.000000D+00 E= 2.828794D+00 Symmetry=b1g
MO Center= -2.3D-13, 2.0D-12, -7.7D-18, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.417922 3 C py 107 -4.417922 6 C py
125 -4.417922 7 C py 179 4.417922 10 C py
16 -3.549286 1 C px 34 -3.549286 2 C px
142 3.549286 8 C px 160 3.549286 9 C px
71 3.487946 4 C py 89 -3.487946 5 C py
Vector 209 Occ=0.000000D+00 E= 2.914790D+00 Symmetry=b3u
MO Center= -5.4D-14, -2.0D-12, -7.9D-18, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 6.065522 4 C s 75 -6.065522 5 C s
39 -4.625900 3 C s 93 4.625900 6 C s
111 4.625900 7 C s 165 -4.625900 10 C s
3 -4.068715 1 C s 21 4.068715 2 C s
129 -4.068715 8 C s 147 4.068715 9 C s
Vector 210 Occ=0.000000D+00 E= 2.923631D+00 Symmetry=ag
MO Center= -5.4D-14, 6.5D-14, -1.1D-18, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.779483 1 C s 33 1.779483 2 C s
141 1.779483 8 C s 159 1.779483 9 C s
51 -1.379014 3 C s 105 -1.379014 6 C s
123 -1.379014 7 C s 177 -1.379014 10 C s
70 0.785693 4 C px 88 -0.785693 5 C px
Vector 211 Occ=0.000000D+00 E= 2.950491D+00 Symmetry=b3u
MO Center= 2.4D-14, 4.8D-13, -3.4D-17, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 4.633744 1 C s 33 -4.633744 2 C s
141 4.633744 8 C s 159 -4.633744 9 C s
61 4.500471 4 C px 79 4.500471 5 C px
69 3.579039 4 C s 87 -3.579039 5 C s
57 3.396935 4 C s 75 -3.396935 5 C s
Vector 212 Occ=0.000000D+00 E= 3.015467D+00 Symmetry=b1g
MO Center= 1.7D-14, 4.1D-14, -3.1D-18, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.303725 4 C py 80 -2.303725 5 C py
53 -2.060661 3 C py 107 2.060661 6 C py
125 2.060661 7 C py 179 -2.060661 10 C py
39 1.724153 3 C s 93 -1.724153 6 C s
111 1.724153 7 C s 165 -1.724153 10 C s
Vector 213 Occ=0.000000D+00 E= 3.106611D+00 Symmetry=b1g
MO Center= -1.1D-14, -2.7D-13, 4.4D-18, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.243719 1 C px 34 1.243719 2 C px
142 -1.243719 8 C px 160 -1.243719 9 C px
53 -1.226365 3 C py 107 1.226365 6 C py
125 1.226365 7 C py 179 -1.226365 10 C py
51 0.918427 3 C s 105 -0.918427 6 C s
Vector 214 Occ=0.000000D+00 E= 3.147055D+00 Symmetry=b2u
MO Center= -1.6D-13, 2.0D-12, -2.1D-18, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.988976 3 C s 105 3.988976 6 C s
123 -3.988976 7 C s 177 -3.988976 10 C s
15 -2.386874 1 C s 33 -2.386874 2 C s
141 2.386874 8 C s 159 2.386874 9 C s
52 1.529597 3 C px 106 -1.529597 6 C px
Vector 215 Occ=0.000000D+00 E= 3.171880D+00 Symmetry=ag
MO Center= 4.7D-14, -2.0D-12, -7.1D-19, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -2.556841 4 C s 87 -2.556841 5 C s
51 2.457432 3 C s 105 2.457432 6 C s
123 2.457432 7 C s 177 2.457432 10 C s
15 -1.181587 1 C s 33 -1.181587 2 C s
141 -1.181587 8 C s 159 -1.181587 9 C s
Vector 216 Occ=0.000000D+00 E= 3.265828D+00 Symmetry=b3u
MO Center= 1.4D-14, -2.5D-14, -4.4D-19, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.607530 1 C s 33 -2.607530 2 C s
141 2.607530 8 C s 159 -2.607530 9 C s
69 2.364871 4 C s 87 -2.364871 5 C s
61 -1.584697 4 C px 79 -1.584697 5 C px
57 -1.200042 4 C s 75 1.200042 5 C s
Vector 217 Occ=0.000000D+00 E= 3.556796D+00 Symmetry=b3u
MO Center= 1.3D-14, 1.2D-13, 1.2D-18, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 -2.439153 4 C s 75 2.439153 5 C s
15 2.388874 1 C s 33 -2.388874 2 C s
141 2.388874 8 C s 159 -2.388874 9 C s
69 2.349188 4 C s 87 -2.349188 5 C s
3 1.379211 1 C s 21 -1.379211 2 C s
Vector 218 Occ=0.000000D+00 E= 3.674348D+00 Symmetry=b1g
MO Center= 1.5D-14, -1.8D-13, 1.2D-18, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.175140 3 C s 93 -2.175140 6 C s
111 2.175140 7 C s 165 -2.175140 10 C s
3 1.980839 1 C s 21 -1.980839 2 C s
129 -1.980839 8 C s 147 1.980839 9 C s
62 1.878989 4 C py 80 -1.878989 5 C py
center of mass
--------------
x = -0.00000000 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
1465.336742053700 -0.000000000000 0.000000000000
-0.000000000000 578.827783245089 0.000000000000
0.000000000000 0.000000000000 2044.164525298789
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -34.000000 -34.000000 68.000000
1 1 0 0 0.000000 0.000000 0.000000 -0.000000
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 2 0 0 -38.489405 -191.494399 -191.494399 344.499392
2 1 1 0 0.000000 0.000000 0.000000 0.000000
2 1 0 1 0.000000 0.000000 0.000000 0.000000
2 0 2 0 -38.308003 -431.415895 -431.415895 824.523787
2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 0 2 -48.303908 -24.151954 -24.151954 0.000000
Line search:
step= 1.00 grad=-1.5D-04 hess= 7.1D-05 energy= -385.445324 mode=accept
new step= 1.00 predicted energy= -385.445324
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 2
--------
Geometry "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 0.70960758 -2.43110951 0.00000000
2 C 6.0000 -0.70960758 -2.43110951 0.00000000
3 C 6.0000 -1.40236418 -1.24487551 0.00000000
4 C 6.0000 -0.71246590 0.00000000 0.00000000
5 C 6.0000 0.71246590 0.00000000 0.00000000
6 C 6.0000 1.40236418 -1.24487551 0.00000000
7 C 6.0000 1.40236418 1.24487551 0.00000000
8 C 6.0000 0.70960758 2.43110951 0.00000000
9 C 6.0000 -0.70960758 2.43110951 0.00000000
10 C 6.0000 -1.40236418 1.24487551 0.00000000
11 H 1.0000 1.24653087 -3.38035687 0.00000000
12 H 1.0000 -1.24653087 -3.38035687 0.00000000
13 H 1.0000 -2.49394182 -1.23922919 0.00000000
14 H 1.0000 2.49394182 -1.23922919 0.00000000
15 H 1.0000 2.49394182 1.23922919 0.00000000
16 H 1.0000 1.24653087 3.38035687 0.00000000
17 H 1.0000 -1.24653087 3.38035687 0.00000000
18 H 1.0000 -2.49394182 1.23922919 0.00000000
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 457.2983663154
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 0.0000000000
Symmetry information
--------------------
Group name D2h
Group number 26
Group order 8
No. of unique centers 5
Symmetry unique atoms
1 3 4 11 13
NWChem DFT Module
-----------------
naphthalene in ma-SVP basis set
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C ma-svp 8 18 4s3p1d
H ma-svp 3 5 2s1p
Symmetry analysis of basis
--------------------------
ag 43
au 13
b1g 38
b1u 16
b2g 16
b2u 38
b3g 13
b3u 43
The DFT is already converged
Total DFT energy = -385.445324420253
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 18
No. of electrons : 68
Alpha electrons : 34
Beta electrons : 34
Charge : 0
Spin multiplicity: 1
Use of symmetry is: on ; symmetry adaption is: on
Maximum number of iterations: 50
AO basis - number of functions: 220
number of shells: 104
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 237
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters 50 iters 50 iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
naphthalene in ma-SVP basis set
charge = 0.00
wavefunction = closed shell
Using symmetry
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 1.340964 -4.594131 0.000000 0.000653 0.000088 0.000000
2 C -1.340964 -4.594131 0.000000 -0.000653 0.000088 0.000000
3 C -2.650084 -2.352474 0.000000 -0.000341 -0.000413 0.000000
4 C -1.346365 0.000000 0.000000 0.000637 0.000000 0.000000
5 C 1.346365 0.000000 0.000000 -0.000637 0.000000 0.000000
6 C 2.650084 -2.352474 0.000000 0.000341 -0.000413 0.000000
7 C 2.650084 2.352474 0.000000 0.000341 0.000413 -0.000000
8 C 1.340964 4.594131 0.000000 0.000653 -0.000088 0.000000
9 C -1.340964 4.594131 0.000000 -0.000653 -0.000088 0.000000
10 C -2.650084 2.352474 0.000000 -0.000341 0.000413 0.000000
11 H 2.355602 -6.387948 0.000000 -0.000229 -0.000044 0.000000
12 H -2.355602 -6.387948 0.000000 0.000229 -0.000044 0.000000
13 H -4.712867 -2.341804 0.000000 0.000092 0.000100 0.000000
14 H 4.712867 -2.341804 0.000000 -0.000092 0.000100 0.000000
15 H 4.712867 2.341804 0.000000 -0.000092 -0.000100 0.000000
16 H 2.355602 6.387948 0.000000 -0.000229 0.000044 0.000000
17 H -2.355602 6.387948 0.000000 0.000229 0.000044 0.000000
18 H -4.712867 2.341804 0.000000 0.000092 -0.000100 0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 1.78 |
----------------------------------------
| WALL | 0.00 | 1.78 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -385.44532442 -8.3D-05 0.00040 0.00011 0.00398 0.00932 27.9
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.41922 0.00040
2 Stretch 1 6 1.37370 -0.00005
3 Stretch 1 11 1.09058 -0.00007
4 Stretch 2 3 1.37370 -0.00005
5 Stretch 2 12 1.09058 -0.00007
6 Stretch 3 4 1.42326 0.00037
7 Stretch 3 13 1.09159 -0.00009
8 Stretch 4 5 1.42493 -0.00010
9 Stretch 4 10 1.42326 0.00037
10 Stretch 5 6 1.42326 0.00037
11 Stretch 5 7 1.42326 0.00037
12 Stretch 6 14 1.09159 -0.00009
13 Stretch 7 8 1.37370 -0.00005
14 Stretch 7 15 1.09159 -0.00009
15 Stretch 8 9 1.41922 0.00040
16 Stretch 8 16 1.09058 -0.00007
17 Stretch 9 10 1.37370 -0.00005
18 Stretch 9 17 1.09058 -0.00007
19 Stretch 10 18 1.09159 -0.00009
20 Bend 1 2 3 120.28478 0.00000
21 Bend 1 2 12 119.49383 -0.00012
22 Bend 1 6 5 120.72041 -0.00005
23 Bend 1 6 14 120.58115 0.00008
24 Bend 2 1 6 120.28478 0.00000
25 Bend 2 1 11 119.49383 -0.00012
26 Bend 2 3 4 120.72041 -0.00005
27 Bend 2 3 13 120.58115 0.00008
28 Bend 3 2 12 120.22139 0.00012
29 Bend 3 4 5 118.99481 0.00004
30 Bend 3 4 10 122.01039 -0.00009
31 Bend 4 3 13 118.69844 -0.00003
32 Bend 4 5 6 118.99481 0.00004
33 Bend 4 5 7 118.99481 0.00004
34 Bend 4 10 9 120.72041 -0.00005
35 Bend 4 10 18 118.69844 -0.00003
36 Bend 5 4 10 118.99481 0.00004
37 Bend 5 6 14 118.69844 -0.00003
38 Bend 5 7 8 120.72041 -0.00005
39 Bend 5 7 15 118.69844 -0.00003
40 Bend 6 1 11 120.22139 0.00012
41 Bend 6 5 7 122.01039 -0.00009
42 Bend 7 8 9 120.28478 0.00000
43 Bend 7 8 16 120.22139 0.00012
44 Bend 8 7 15 120.58115 0.00008
45 Bend 8 9 10 120.28478 0.00000
46 Bend 8 9 17 119.49383 -0.00012
47 Bend 9 8 16 119.49383 -0.00012
48 Bend 9 10 18 120.58115 0.00008
49 Bend 10 9 17 120.22139 0.00012
50 Torsion 1 2 3 4 0.00000 0.00000
51 Torsion 1 2 3 13 180.00000 0.00000
52 Torsion 1 6 5 4 0.00000 0.00000
53 Torsion 1 6 5 7 180.00000 0.00000
54 Torsion 2 1 6 5 0.00000 0.00000
55 Torsion 2 1 6 14 180.00000 0.00000
56 Torsion 2 3 4 5 0.00000 0.00000
57 Torsion 2 3 4 10 180.00000 0.00000
58 Torsion 3 2 1 6 0.00000 -0.00000
59 Torsion 3 2 1 11 180.00000 -0.00000
60 Torsion 3 4 5 6 0.00000 -0.00000
61 Torsion 3 4 5 7 180.00000 -0.00000
62 Torsion 3 4 10 9 180.00000 -0.00000
63 Torsion 3 4 10 18 0.00000 0.00000
64 Torsion 4 3 2 12 180.00000 0.00000
65 Torsion 4 5 6 14 180.00000 0.00000
66 Torsion 4 5 7 8 0.00000 0.00000
67 Torsion 4 5 7 15 180.00000 -0.00000
68 Torsion 4 10 9 8 0.00000 0.00000
69 Torsion 4 10 9 17 180.00000 0.00000
70 Torsion 5 4 3 13 180.00000 0.00000
71 Torsion 5 4 10 9 0.00000 -0.00000
72 Torsion 5 4 10 18 180.00000 0.00000
73 Torsion 5 6 1 11 180.00000 -0.00000
74 Torsion 5 7 8 9 0.00000 -0.00000
75 Torsion 5 7 8 16 180.00000 -0.00000
76 Torsion 6 1 2 12 180.00000 -0.00000
77 Torsion 6 5 4 10 180.00000 -0.00000
78 Torsion 6 5 7 8 180.00000 0.00000
79 Torsion 6 5 7 15 0.00000 -0.00000
80 Torsion 7 5 4 10 -0.00000 -0.00000
81 Torsion 7 5 6 14 0.00000 0.00000
82 Torsion 7 8 9 10 0.00000 -0.00000
83 Torsion 7 8 9 17 180.00000 -0.00000
84 Torsion 8 9 10 18 180.00000 0.00000
85 Torsion 9 8 7 15 180.00000 0.00000
86 Torsion 10 4 3 13 0.00000 0.00000
87 Torsion 10 9 8 16 180.00000 0.00000
88 Torsion 11 1 2 12 0.00000 -0.00000
89 Torsion 11 1 6 14 0.00000 -0.00000
90 Torsion 12 2 3 13 0.00000 0.00000
91 Torsion 15 7 8 16 0.00000 0.00000
92 Torsion 16 8 9 17 -0.00000 0.00000
93 Torsion 17 9 10 18 0.00000 0.00000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
naphthalene in ma-SVP basis set
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C ma-svp 8 18 4s3p1d
H ma-svp 3 5 2s1p
Symmetry analysis of basis
--------------------------
ag 43
au 13
b1g 38
b1u 16
b2g 16
b2u 38
b3g 13
b3u 43
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 18
No. of electrons : 68
Alpha electrons : 34
Beta electrons : 34
Charge : 0
Spin multiplicity: 1
Use of symmetry is: on ; symmetry adaption is: on
Maximum number of iterations: 50
AO basis - number of functions: 220
number of shells: 104
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 237
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters 50 iters 50 iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.40755E-06
Largest S eigenvalue : 3.84289E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
2.41D-06 3.84D-06
Loading old vectors from job with title :
naphthalene in ma-SVP basis set
Symmetry analysis of molecular orbitals - initial
-------------------------------------------------
Numbering of irreducible representations:
1 ag 2 au 3 b1g 4 b1u 5 b2g
6 b2u 7 b3g 8 b3u
Orbital symmetries:
1 ag 2 b3u 3 b2u 4 ag 5 b1g
6 b3u 7 b2u 8 ag 9 b1g 10 b3u
11 ag 12 b2u 13 b3u 14 ag 15 b1g
16 b2u 17 b3u 18 ag 19 b2u 20 b1g
21 ag 22 b3u 23 ag 24 b1g 25 b2u
26 b1u 27 b3u 28 b2u 29 b1g 30 b3g
31 ag 32 b2g 33 b1u 34 au 35 b3g
36 b2g 37 ag 38 b2u 39 b3u 40 b1u
41 b1g 42 ag 43 ag 44 b3u
Time after variat. SCF: 28.2
Time prior to 1st pass: 28.2
Grid_pts file = ./dft_napht_masvp.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 11 Max. recs in file = 253312716
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 0.00 242
Stack Space remaining (MW): 26.21 26212740
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -385.4453269574 -8.43D+02 8.08D-05 9.12D-06 29.1
d= 0,ls=0.0,diis 2 -385.4453281298 -1.17D-06 9.16D-06 3.62D-07 30.1
d= 0,ls=0.0,diis 3 -385.4453281734 -4.36D-08 3.50D-06 1.99D-07 31.0
Total DFT energy = -385.445328173379
One electron energy = -1424.319828132069
Coulomb energy = 638.465815735715
Exchange-Corr. energy = -56.942254193675
Nuclear repulsion energy = 457.350938416651
Numeric. integr. density = 67.999984165632
Total iterative time = 2.9s
Occupations of the irreducible representations
----------------------------------------------
irrep alpha beta
-------- -------- --------
ag 9.0 9.0
au 1.0 1.0
b1g 6.0 6.0
b1u 2.0 2.0
b2g 1.0 1.0
b2u 7.0 7.0
b3g 1.0 1.0
b3u 7.0 7.0
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.056956D+01 Symmetry=ag
MO Center= -4.0D-16, -5.4D-18, 7.4D-37, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.697889 4 C s 73 0.697889 5 C s
69 -0.120797 4 C s 87 -0.120797 5 C s
51 0.059396 3 C s 105 0.059396 6 C s
123 0.059396 7 C s 177 0.059396 10 C s
37 0.035144 3 C s 91 0.035144 6 C s
Vector 2 Occ=2.000000D+00 E=-1.056896D+01 Symmetry=b3u
MO Center= 1.7D-13, 1.6D-13, 4.5D-21, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.697171 4 C s 73 -0.697171 5 C s
70 -0.056357 4 C px 88 -0.056357 5 C px
37 0.039212 3 C s 91 -0.039212 6 C s
109 -0.039212 7 C s 163 0.039212 10 C s
56 0.032403 4 C s 74 -0.032403 5 C s
Vector 3 Occ=2.000000D+00 E=-1.056410D+01 Symmetry=b2u
MO Center= 1.2D-11, 3.5D-11, 2.7D-19, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.392855 3 C s 91 0.392855 6 C s
109 -0.392855 7 C s 163 -0.392855 10 C s
1 0.300683 1 C s 19 0.300683 2 C s
127 -0.300683 8 C s 145 -0.300683 9 C s
51 -0.063562 3 C s 105 -0.063562 6 C s
Vector 4 Occ=2.000000D+00 E=-1.056406D+01 Symmetry=ag
MO Center= -1.1D-10, -3.3D-11, 3.4D-21, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.388704 3 C s 91 0.388704 6 C s
109 0.388704 7 C s 163 0.388704 10 C s
1 0.304784 1 C s 19 0.304784 2 C s
127 0.304784 8 C s 145 0.304784 9 C s
69 -0.086927 4 C s 87 -0.086927 5 C s
Vector 5 Occ=2.000000D+00 E=-1.056399D+01 Symmetry=b1g
MO Center= -1.9D-11, 3.0D-10, 4.0D-19, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.460486 3 C s 91 -0.460486 6 C s
109 0.460486 7 C s 163 -0.460486 10 C s
1 -0.180467 1 C s 19 0.180467 2 C s
127 0.180467 8 C s 145 -0.180467 9 C s
71 -0.084004 4 C py 89 0.084004 5 C py
Vector 6 Occ=2.000000D+00 E=-1.056395D+01 Symmetry=b3u
MO Center= 1.1D-10, -3.0D-10, 1.5D-30, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.458933 3 C s 91 -0.458933 6 C s
109 -0.458933 7 C s 163 0.458933 10 C s
1 -0.180397 1 C s 19 0.180397 2 C s
127 -0.180397 8 C s 145 0.180397 9 C s
55 -0.053954 4 C s 73 0.053954 5 C s
Vector 7 Occ=2.000000D+00 E=-1.056324D+01 Symmetry=b2u
MO Center= -2.9D-12, -2.3D-10, -2.0D-17, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.392831 1 C s 19 0.392831 2 C s
127 -0.392831 8 C s 145 -0.392831 9 C s
37 -0.300500 3 C s 91 -0.300500 6 C s
109 0.300500 7 C s 163 0.300500 10 C s
51 0.028503 3 C s 105 0.028503 6 C s
Vector 8 Occ=2.000000D+00 E=-1.056322D+01 Symmetry=ag
MO Center= -1.7D-12, 2.3D-10, 4.5D-21, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.389694 1 C s 19 0.389694 2 C s
127 0.389694 8 C s 145 0.389694 9 C s
37 -0.303893 3 C s 91 -0.303893 6 C s
109 -0.303893 7 C s 163 -0.303893 10 C s
51 0.032332 3 C s 105 0.032332 6 C s
Vector 9 Occ=2.000000D+00 E=-1.056281D+01 Symmetry=b1g
MO Center= 1.0D-11, 4.3D-15, 1.0D-30, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.460379 1 C s 19 -0.460379 2 C s
127 -0.460379 8 C s 145 0.460379 9 C s
37 0.180285 3 C s 91 -0.180285 6 C s
109 0.180285 7 C s 163 -0.180285 10 C s
53 0.080120 3 C py 107 -0.080120 6 C py
Vector 10 Occ=2.000000D+00 E=-1.056279D+01 Symmetry=b3u
MO Center= 1.6D-12, 5.0D-13, 1.2D-29, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.460423 1 C s 19 -0.460423 2 C s
127 0.460423 8 C s 145 -0.460423 9 C s
37 0.180012 3 C s 91 -0.180012 6 C s
109 -0.180012 7 C s 163 0.180012 10 C s
70 -0.085809 4 C px 88 -0.085809 5 C px
Vector 11 Occ=2.000000D+00 E=-9.761537D-01 Symmetry=ag
MO Center= -4.7D-15, 3.1D-15, -1.1D-18, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.255114 4 C s 74 0.255114 5 C s
69 0.189050 4 C s 87 0.189050 5 C s
38 0.162464 3 C s 92 0.162464 6 C s
110 0.162464 7 C s 164 0.162464 10 C s
2 0.134036 1 C s 20 0.134036 2 C s
Vector 12 Occ=2.000000D+00 E=-9.189203D-01 Symmetry=b2u
MO Center= 2.5D-15, -5.0D-15, 6.8D-16, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.225076 1 C s 20 0.225076 2 C s
128 -0.225076 8 C s 146 -0.225076 9 C s
38 0.158692 3 C s 92 0.158692 6 C s
110 -0.158692 7 C s 164 -0.158692 10 C s
1 -0.116643 1 C s 19 -0.116643 2 C s
Vector 13 Occ=2.000000D+00 E=-8.664683D-01 Symmetry=b3u
MO Center= 4.1D-15, -6.8D-18, -6.1D-32, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.228775 3 C s 92 -0.228775 6 C s
110 -0.228775 7 C s 164 0.228775 10 C s
56 0.201049 4 C s 74 -0.201049 5 C s
70 -0.157185 4 C px 88 -0.157185 5 C px
37 -0.116440 3 C s 91 0.116440 6 C s
Vector 14 Occ=2.000000D+00 E=-8.312084D-01 Symmetry=ag
MO Center= -1.3D-15, 2.9D-15, -4.9D-18, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -0.245167 4 C s 74 -0.245167 5 C s
2 0.230275 1 C s 20 0.230275 2 C s
128 0.230275 8 C s 146 0.230275 9 C s
55 0.120106 4 C s 73 0.120106 5 C s
1 -0.116153 1 C s 19 -0.116153 2 C s
Vector 15 Occ=2.000000D+00 E=-8.079377D-01 Symmetry=b1g
MO Center= -1.4D-14, -9.2D-15, 2.5D-16, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.277980 4 C py 89 -0.277980 5 C py
38 -0.234146 3 C s 92 0.234146 6 C s
110 -0.234146 7 C s 164 0.234146 10 C s
2 0.160367 1 C s 20 -0.160367 2 C s
128 -0.160367 8 C s 146 0.160367 9 C s
Vector 16 Occ=2.000000D+00 E=-7.069748D-01 Symmetry=b2u
MO Center= 9.6D-15, -3.5D-15, -2.8D-30, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -0.187267 3 C s 105 -0.187267 6 C s
123 0.187267 7 C s 177 0.187267 10 C s
38 0.186006 3 C s 92 0.186006 6 C s
110 -0.186006 7 C s 164 -0.186006 10 C s
59 -0.159421 4 C py 77 -0.159421 5 C py
Vector 17 Occ=2.000000D+00 E=-6.923473D-01 Symmetry=b3u
MO Center= 3.4D-15, -3.6D-15, -1.1D-16, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.200086 4 C s 74 -0.200086 5 C s
2 0.187925 1 C s 20 -0.187925 2 C s
128 0.187925 8 C s 146 -0.187925 9 C s
41 0.167658 3 C py 95 -0.167658 6 C py
113 0.167658 7 C py 167 -0.167658 10 C py
Vector 18 Occ=2.000000D+00 E=-6.775835D-01 Symmetry=ag
MO Center= -2.1D-15, -8.1D-15, 2.3D-17, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.198931 4 C px 76 -0.198931 5 C px
38 -0.169138 3 C s 92 -0.169138 6 C s
110 -0.169138 7 C s 164 -0.169138 10 C s
69 -0.149163 4 C s 87 -0.149163 5 C s
56 0.142301 4 C s 74 0.142301 5 C s
Vector 19 Occ=2.000000D+00 E=-5.926684D-01 Symmetry=b2u
MO Center= 3.8D-16, 7.3D-15, 5.3D-31, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.185025 3 C s 105 0.185025 6 C s
123 -0.185025 7 C s 177 -0.185025 10 C s
40 0.154067 3 C px 94 -0.154067 6 C px
112 0.154067 7 C px 166 -0.154067 10 C px
4 -0.146367 1 C px 22 0.146367 2 C px
Vector 20 Occ=2.000000D+00 E=-5.826592D-01 Symmetry=b1g
MO Center= -8.8D-15, 1.1D-14, 2.1D-16, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.341477 3 C s 93 -0.341477 6 C s
111 0.341477 7 C s 165 -0.341477 10 C s
3 0.282356 1 C s 21 -0.282356 2 C s
129 -0.282356 8 C s 147 0.282356 9 C s
62 0.180382 4 C py 80 -0.180382 5 C py
Vector 21 Occ=2.000000D+00 E=-5.695944D-01 Symmetry=ag
MO Center= 1.2D-15, 6.2D-15, 1.0D-16, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.214358 1 C py 23 0.214358 2 C py
131 -0.214358 8 C py 149 -0.214358 9 C py
41 -0.143096 3 C py 95 -0.143096 6 C py
113 0.143096 7 C py 167 0.143096 10 C py
57 -0.142073 4 C s 75 -0.142073 5 C s
Vector 22 Occ=2.000000D+00 E=-5.177220D-01 Symmetry=b3u
MO Center= 2.9D-14, -3.7D-15, -4.3D-17, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.391965 4 C s 75 -0.391965 5 C s
70 0.227408 4 C px 88 0.227408 5 C px
40 0.212420 3 C px 94 0.212420 6 C px
112 0.212420 7 C px 166 0.212420 10 C px
191 -0.205634 13 H s 196 0.205634 14 H s
Vector 23 Occ=2.000000D+00 E=-5.140111D-01 Symmetry=ag
MO Center= -3.8D-14, 1.1D-15, 3.1D-16, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.248381 4 C px 76 -0.248381 5 C px
4 0.224606 1 C px 22 -0.224606 2 C px
130 0.224606 8 C px 148 -0.224606 9 C px
57 0.151321 4 C s 75 0.151321 5 C s
181 0.117250 11 H s 186 0.117250 12 H s
Vector 24 Occ=2.000000D+00 E=-4.874058D-01 Symmetry=b1g
MO Center= 7.3D-13, 5.3D-15, -3.5D-17, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.238296 3 C px 94 0.238296 6 C px
112 -0.238296 7 C px 166 -0.238296 10 C px
71 0.225059 4 C py 89 -0.225059 5 C py
191 -0.193662 13 H s 196 0.193662 14 H s
201 -0.193662 15 H s 216 0.193662 18 H s
Vector 25 Occ=2.000000D+00 E=-4.866997D-01 Symmetry=b2u
MO Center= -7.3D-13, -1.3D-14, -1.2D-16, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 -0.225396 4 C py 77 -0.225396 5 C py
41 0.213076 3 C py 95 0.213076 6 C py
113 0.213076 7 C py 167 0.213076 10 C py
5 -0.191315 1 C py 23 -0.191315 2 C py
131 -0.191315 8 C py 149 -0.191315 9 C py
Vector 26 Occ=2.000000D+00 E=-4.689899D-01 Symmetry=b1u
MO Center= -6.3D-15, 5.7D-15, -6.7D-16, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.242461 4 C pz 78 0.242461 5 C pz
42 0.165216 3 C pz 96 0.165216 6 C pz
114 0.165216 7 C pz 168 0.165216 10 C pz
6 0.135632 1 C pz 24 0.135632 2 C pz
132 0.135632 8 C pz 150 0.135632 9 C pz
Vector 27 Occ=2.000000D+00 E=-4.677833D-01 Symmetry=b3u
MO Center= -1.4D-15, -1.3D-14, -2.2D-31, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.218738 1 C py 23 -0.218738 2 C py
131 -0.218738 8 C py 149 0.218738 9 C py
181 -0.202997 11 H s 186 0.202997 12 H s
206 -0.202997 16 H s 211 0.202997 17 H s
39 -0.197639 3 C s 93 0.197639 6 C s
Vector 28 Occ=2.000000D+00 E=-4.345230D-01 Symmetry=b2u
MO Center= 1.7D-15, 8.6D-15, 7.4D-17, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.242877 1 C px 22 -0.242877 2 C px
130 -0.242877 8 C px 148 0.242877 9 C px
191 -0.149376 13 H s 196 -0.149376 14 H s
201 0.149376 15 H s 216 0.149376 18 H s
40 0.146951 3 C px 94 -0.146951 6 C px
Vector 29 Occ=2.000000D+00 E=-4.012247D-01 Symmetry=b1g
MO Center= 5.0D-15, 1.6D-15, -1.1D-31, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.228751 3 C py 95 -0.228751 6 C py
113 -0.228751 7 C py 167 0.228751 10 C py
59 -0.224837 4 C py 77 0.224837 5 C py
5 0.186782 1 C py 23 -0.186782 2 C py
131 0.186782 8 C py 149 -0.186782 9 C py
Vector 30 Occ=2.000000D+00 E=-3.985514D-01 Symmetry=b3g
MO Center= -1.0D-16, -5.5D-15, -7.5D-16, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.236295 1 C pz 24 0.236295 2 C pz
132 -0.236295 8 C pz 150 -0.236295 9 C pz
42 0.156001 3 C pz 96 0.156001 6 C pz
114 -0.156001 7 C pz 168 -0.156001 10 C pz
9 0.136072 1 C pz 27 0.136072 2 C pz
Vector 31 Occ=2.000000D+00 E=-3.931188D-01 Symmetry=ag
MO Center= 4.9D-15, -4.8D-15, -4.1D-18, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.280003 4 C px 76 -0.280003 5 C px
191 0.170124 13 H s 196 0.170124 14 H s
201 0.170124 15 H s 216 0.170124 18 H s
4 -0.166543 1 C px 22 0.166543 2 C px
40 -0.165922 3 C px 94 0.165922 6 C px
Vector 32 Occ=2.000000D+00 E=-3.499528D-01 Symmetry=b2g
MO Center= 6.3D-15, 2.8D-16, -7.7D-18, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 0.233304 3 C pz 96 -0.233304 6 C pz
114 -0.233304 7 C pz 168 0.233304 10 C pz
60 0.195348 4 C pz 78 -0.195348 5 C pz
45 0.146691 3 C pz 99 -0.146691 6 C pz
117 -0.146691 7 C pz 171 0.146691 10 C pz
Vector 33 Occ=2.000000D+00 E=-3.009897D-01 Symmetry=b1u
MO Center= -3.1D-17, -4.3D-16, -6.2D-17, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.269733 4 C pz 78 0.269733 5 C pz
6 -0.233938 1 C pz 24 -0.233938 2 C pz
132 -0.233938 8 C pz 150 -0.233938 9 C pz
63 0.190673 4 C pz 81 0.190673 5 C pz
9 -0.160703 1 C pz 27 -0.160703 2 C pz
Vector 34 Occ=2.000000D+00 E=-2.719221D-01 Symmetry=au
MO Center= 2.4D-15, 8.0D-16, 1.7D-16, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 0.254784 3 C pz 96 -0.254784 6 C pz
114 0.254784 7 C pz 168 -0.254784 10 C pz
45 0.185908 3 C pz 99 -0.185908 6 C pz
117 0.185908 7 C pz 171 -0.185908 10 C pz
6 -0.168050 1 C pz 24 0.168050 2 C pz
Vector 35 Occ=0.000000D+00 E=-1.981178D-02 Symmetry=b3g
MO Center= -1.6D-15, -6.1D-16, 3.7D-15, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.284803 3 C pz 99 0.284803 6 C pz
117 -0.284803 7 C pz 171 -0.284803 10 C pz
42 0.257068 3 C pz 96 0.257068 6 C pz
114 -0.257068 7 C pz 168 -0.257068 10 C pz
54 0.253141 3 C pz 108 0.253141 6 C pz
Vector 36 Occ=0.000000D+00 E= 7.806638D-03 Symmetry=b2g
MO Center= -1.6D-15, 9.7D-15, 1.9D-15, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.405801 4 C pz 90 -0.405801 5 C pz
18 0.374175 1 C pz 36 -0.374175 2 C pz
144 0.374175 8 C pz 162 -0.374175 9 C pz
63 0.341445 4 C pz 81 -0.341445 5 C pz
9 0.282250 1 C pz 27 -0.282250 2 C pz
Vector 37 Occ=0.000000D+00 E= 1.935107D-02 Symmetry=ag
MO Center= 4.0D-12, -2.3D-11, -4.1D-15, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 8.492378 4 C s 87 8.492378 5 C s
51 -5.142023 3 C s 105 -5.142023 6 C s
123 -5.142023 7 C s 177 -5.142023 10 C s
70 -2.887018 4 C px 88 2.887018 5 C px
53 -1.302417 3 C py 107 -1.302417 6 C py
Vector 38 Occ=0.000000D+00 E= 2.527018D-02 Symmetry=b2u
MO Center= 2.0D-15, 2.4D-11, -7.2D-16, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.192071 1 C s 33 6.192071 2 C s
141 -6.192071 8 C s 159 -6.192071 9 C s
51 -4.496038 3 C s 105 -4.496038 6 C s
123 4.496038 7 C s 177 4.496038 10 C s
53 2.933208 3 C py 107 2.933208 6 C py
Vector 39 Occ=0.000000D+00 E= 2.618895D-02 Symmetry=b3u
MO Center= -3.4D-12, -1.2D-14, -1.6D-15, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.741700 4 C px 88 5.741700 5 C px
51 3.772441 3 C s 105 -3.772441 6 C s
123 -3.772441 7 C s 177 3.772441 10 C s
15 -3.709428 1 C s 33 3.709428 2 C s
141 -3.709428 8 C s 159 3.709428 9 C s
Vector 40 Occ=0.000000D+00 E= 3.771257D-02 Symmetry=b1u
MO Center= 6.8D-16, 2.0D-15, 4.0D-15, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.747974 3 C pz 108 0.747974 6 C pz
126 0.747974 7 C pz 180 0.747974 10 C pz
72 -0.664436 4 C pz 90 -0.664436 5 C pz
63 -0.252678 4 C pz 81 -0.252678 5 C pz
18 -0.245807 1 C pz 36 -0.245807 2 C pz
Vector 41 Occ=0.000000D+00 E= 4.673551D-02 Symmetry=b1g
MO Center= 1.2D-11, 1.0D-11, -3.7D-15, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 9.872518 4 C py 89 -9.872518 5 C py
15 -6.280796 1 C s 33 6.280796 2 C s
141 6.280796 8 C s 159 -6.280796 9 C s
53 4.924075 3 C py 107 -4.924075 6 C py
125 -4.924075 7 C py 179 4.924075 10 C py
Vector 42 Occ=0.000000D+00 E= 4.733219D-02 Symmetry=ag
MO Center= -4.4D-14, -2.3D-13, -2.8D-17, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.662735 3 C s 105 11.662735 6 C s
123 11.662735 7 C s 177 11.662735 10 C s
69 -9.756828 4 C s 87 -9.756828 5 C s
15 -6.811094 1 C s 33 -6.811094 2 C s
141 -6.811094 8 C s 159 -6.811094 9 C s
Vector 43 Occ=0.000000D+00 E= 6.661886D-02 Symmetry=ag
MO Center= -3.0D-14, -9.2D-14, 2.1D-16, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 14.415641 4 C s 87 14.415641 5 C s
51 -7.611767 3 C s 105 -7.611767 6 C s
123 -7.611767 7 C s 177 -7.611767 10 C s
70 -3.041694 4 C px 88 3.041694 5 C px
53 -1.913094 3 C py 107 -1.913094 6 C py
Vector 44 Occ=0.000000D+00 E= 7.809368D-02 Symmetry=b3u
MO Center= -2.1D-13, -1.0D-11, -3.3D-16, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 15.390592 1 C s 33 -15.390592 2 C s
141 15.390592 8 C s 159 -15.390592 9 C s
69 11.711097 4 C s 87 -11.711097 5 C s
70 10.344250 4 C px 88 10.344250 5 C px
51 5.357302 3 C s 105 -5.357302 6 C s
Vector 45 Occ=0.000000D+00 E= 7.836536D-02 Symmetry=b2u
MO Center= -1.4D-11, -3.6D-13, 3.4D-15, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.494374 3 C s 105 17.494374 6 C s
123 -17.494374 7 C s 177 -17.494374 10 C s
15 -7.908722 1 C s 33 -7.908722 2 C s
141 7.908722 8 C s 159 7.908722 9 C s
71 6.479662 4 C py 89 6.479662 5 C py
Vector 46 Occ=0.000000D+00 E= 8.241348D-02 Symmetry=b1u
MO Center= -3.7D-16, -1.7D-15, 3.7D-17, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.308489 1 C pz 36 0.308489 2 C pz
144 0.308489 8 C pz 162 0.308489 9 C pz
54 0.289652 3 C pz 108 0.289652 6 C pz
126 0.289652 7 C pz 180 0.289652 10 C pz
45 -0.252074 3 C pz 99 -0.252074 6 C pz
Vector 47 Occ=0.000000D+00 E= 9.111876D-02 Symmetry=b2g
MO Center= 1.6D-15, -1.2D-15, -5.1D-17, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.167868 4 C pz 90 -4.167868 5 C pz
54 -2.325078 3 C pz 108 2.325078 6 C pz
126 2.325078 7 C pz 180 -2.325078 10 C pz
18 -0.967346 1 C pz 36 0.967346 2 C pz
144 -0.967346 8 C pz 162 0.967346 9 C pz
Vector 48 Occ=0.000000D+00 E= 1.024731D-01 Symmetry=b2u
MO Center= 6.6D-12, 1.8D-12, 2.1D-13, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 7.130465 1 C s 33 7.130465 2 C s
141 -7.130465 8 C s 159 -7.130465 9 C s
71 4.377660 4 C py 89 4.377660 5 C py
53 2.635375 3 C py 107 2.635375 6 C py
125 2.635375 7 C py 179 2.635375 10 C py
Vector 49 Occ=0.000000D+00 E= 1.061359D-01 Symmetry=b3g
MO Center= -1.4D-14, 3.2D-14, -2.2D-13, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.624069 1 C pz 36 0.624069 2 C pz
144 -0.624069 8 C pz 162 -0.624069 9 C pz
9 -0.242595 1 C pz 27 -0.242595 2 C pz
135 0.242595 8 C pz 153 0.242595 9 C pz
54 -0.161420 3 C pz 108 -0.161420 6 C pz
Vector 50 Occ=0.000000D+00 E= 1.144224D-01 Symmetry=au
MO Center= 1.3D-14, -3.7D-15, -1.1D-15, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.736925 1 C pz 36 -1.736925 2 C pz
144 -1.736925 8 C pz 162 1.736925 9 C pz
54 0.703700 3 C pz 108 -0.703700 6 C pz
126 0.703700 7 C pz 180 -0.703700 10 C pz
45 0.256941 3 C pz 99 -0.256941 6 C pz
Vector 51 Occ=0.000000D+00 E= 1.198774D-01 Symmetry=b1g
MO Center= 7.4D-13, -2.0D-13, 9.3D-15, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -10.535347 3 C py 107 10.535347 6 C py
125 10.535347 7 C py 179 -10.535347 10 C py
16 9.625143 1 C px 34 9.625143 2 C px
142 -9.625143 8 C px 160 -9.625143 9 C px
51 5.733545 3 C s 105 -5.733545 6 C s
Vector 52 Occ=0.000000D+00 E= 1.290462D-01 Symmetry=b3u
MO Center= 4.6D-11, -1.1D-12, -1.6D-15, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.101187 3 C s 105 -7.101187 6 C s
123 -7.101187 7 C s 177 7.101187 10 C s
15 -3.785519 1 C s 33 3.785519 2 C s
141 -3.785519 8 C s 159 3.785519 9 C s
69 3.639131 4 C s 87 -3.639131 5 C s
Vector 53 Occ=0.000000D+00 E= 1.340308D-01 Symmetry=ag
MO Center= -1.3D-11, 1.6D-12, 9.1D-18, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 9.154108 4 C s 87 9.154108 5 C s
51 -6.844592 3 C s 105 -6.844592 6 C s
123 -6.844592 7 C s 177 -6.844592 10 C s
52 -2.490332 3 C px 106 2.490332 6 C px
124 2.490332 7 C px 178 -2.490332 10 C px
Vector 54 Occ=0.000000D+00 E= 1.515903D-01 Symmetry=b1u
MO Center= 4.4D-14, -2.7D-14, 5.0D-14, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.772283 1 C pz 36 0.772283 2 C pz
144 0.772283 8 C pz 162 0.772283 9 C pz
54 -0.586302 3 C pz 108 -0.586302 6 C pz
126 -0.586302 7 C pz 180 -0.586302 10 C pz
72 -0.315372 4 C pz 90 -0.315372 5 C pz
Vector 55 Occ=0.000000D+00 E= 1.540913D-01 Symmetry=au
MO Center= -1.0D-14, 4.2D-14, 2.1D-14, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.781784 3 C pz 108 -0.781784 6 C pz
126 0.781784 7 C pz 180 -0.781784 10 C pz
9 0.441519 1 C pz 27 -0.441519 2 C pz
135 -0.441519 8 C pz 153 0.441519 9 C pz
18 -0.412778 1 C pz 36 0.412778 2 C pz
Vector 56 Occ=0.000000D+00 E= 1.605731D-01 Symmetry=ag
MO Center= 3.8D-11, -8.0D-12, -5.3D-14, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.365952 3 C s 105 21.365952 6 C s
123 21.365952 7 C s 177 21.365952 10 C s
15 -16.134608 1 C s 33 -16.134608 2 C s
141 -16.134608 8 C s 159 -16.134608 9 C s
69 -10.836429 4 C s 87 -10.836429 5 C s
Vector 57 Occ=0.000000D+00 E= 1.608731D-01 Symmetry=b1g
MO Center= -7.7D-12, -1.6D-13, -2.5D-14, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 19.526409 4 C py 89 -19.526409 5 C py
15 -15.362037 1 C s 33 15.362037 2 C s
141 15.362037 8 C s 159 -15.362037 9 C s
51 13.232477 3 C s 105 -13.232477 6 C s
123 13.232477 7 C s 177 -13.232477 10 C s
Vector 58 Occ=0.000000D+00 E= 1.689989D-01 Symmetry=b2g
MO Center= -3.9D-14, -4.6D-14, 3.7D-15, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 3.084737 1 C pz 36 -3.084737 2 C pz
144 3.084737 8 C pz 162 -3.084737 9 C pz
72 -2.584922 4 C pz 90 2.584922 5 C pz
54 1.968220 3 C pz 108 -1.968220 6 C pz
126 -1.968220 7 C pz 180 1.968220 10 C pz
Vector 59 Occ=0.000000D+00 E= 1.734355D-01 Symmetry=b1u
MO Center= 2.6D-15, -1.2D-15, -2.6D-20, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.517967 4 C pz 90 2.517967 5 C pz
54 -1.727816 3 C pz 108 -1.727816 6 C pz
126 -1.727816 7 C pz 180 -1.727816 10 C pz
63 -0.476351 4 C pz 81 -0.476351 5 C pz
18 0.440053 1 C pz 36 0.440053 2 C pz
Vector 60 Occ=0.000000D+00 E= 1.749793D-01 Symmetry=b3u
MO Center= -3.8D-12, -3.6D-12, -8.1D-16, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 8.324498 1 C s 33 -8.324498 2 C s
141 8.324498 8 C s 159 -8.324498 9 C s
70 -7.819791 4 C px 88 -7.819791 5 C px
53 -6.712265 3 C py 107 6.712265 6 C py
125 -6.712265 7 C py 179 6.712265 10 C py
Vector 61 Occ=0.000000D+00 E= 1.798115D-01 Symmetry=ag
MO Center= -3.3D-11, 1.8D-10, 2.9D-15, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 36.914150 4 C s 87 36.914150 5 C s
51 -29.036820 3 C s 105 -29.036820 6 C s
123 -29.036820 7 C s 177 -29.036820 10 C s
15 10.079348 1 C s 33 10.079348 2 C s
141 10.079348 8 C s 159 10.079348 9 C s
Vector 62 Occ=0.000000D+00 E= 1.810494D-01 Symmetry=b2u
MO Center= -5.0D-14, -1.4D-11, -4.7D-17, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 3.195357 3 C px 106 -3.195357 6 C px
124 3.195357 7 C px 178 -3.195357 10 C px
16 3.138731 1 C px 34 -3.138731 2 C px
142 -3.138731 8 C px 160 3.138731 9 C px
71 2.791880 4 C py 89 2.791880 5 C py
Vector 63 Occ=0.000000D+00 E= 1.921746D-01 Symmetry=b3g
MO Center= 1.1D-14, -3.8D-15, 6.7D-16, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.128404 3 C pz 108 2.128404 6 C pz
126 -2.128404 7 C pz 180 -2.128404 10 C pz
18 -1.151092 1 C pz 36 -1.151092 2 C pz
144 1.151092 8 C pz 162 1.151092 9 C pz
45 -0.367161 3 C pz 99 -0.367161 6 C pz
Vector 64 Occ=0.000000D+00 E= 1.961209D-01 Symmetry=b3u
MO Center= -5.0D-11, -6.6D-12, 6.6D-15, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 45.772611 1 C s 33 -45.772611 2 C s
141 45.772611 8 C s 159 -45.772611 9 C s
69 35.363761 4 C s 87 -35.363761 5 C s
17 10.104135 1 C py 35 -10.104135 2 C py
143 -10.104135 8 C py 161 10.104135 9 C py
Vector 65 Occ=0.000000D+00 E= 1.962641D-01 Symmetry=b2u
MO Center= -5.8D-13, -1.2D-10, -1.1D-16, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 41.077628 3 C s 105 41.077628 6 C s
123 -41.077628 7 C s 177 -41.077628 10 C s
15 -26.988975 1 C s 33 -26.988975 2 C s
141 26.988975 8 C s 159 26.988975 9 C s
52 10.760773 3 C px 106 -10.760773 6 C px
Vector 66 Occ=0.000000D+00 E= 2.186957D-01 Symmetry=b2u
MO Center= -9.2D-13, -3.1D-11, 6.9D-17, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.323032 3 C s 105 17.323032 6 C s
123 -17.323032 7 C s 177 -17.323032 10 C s
71 5.644239 4 C py 89 5.644239 5 C py
15 -4.381855 1 C s 33 -4.381855 2 C s
53 4.372014 3 C py 107 4.372014 6 C py
Vector 67 Occ=0.000000D+00 E= 2.233292D-01 Symmetry=b3u
MO Center= 1.1D-10, 3.1D-10, 2.4D-15, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 23.047059 1 C s 33 -23.047059 2 C s
141 23.047059 8 C s 159 -23.047059 9 C s
69 22.211507 4 C s 87 -22.211507 5 C s
70 14.938312 4 C px 88 14.938312 5 C px
51 12.341556 3 C s 105 -12.341556 6 C s
Vector 68 Occ=0.000000D+00 E= 2.253319D-01 Symmetry=b1g
MO Center= 2.7D-13, -3.1D-10, 3.9D-17, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 29.947669 4 C py 89 -29.947669 5 C py
16 -24.789255 1 C px 34 -24.789255 2 C px
142 24.789255 8 C px 160 24.789255 9 C px
53 22.504759 3 C py 107 -22.504759 6 C py
125 -22.504759 7 C py 179 22.504759 10 C py
Vector 69 Occ=0.000000D+00 E= 2.265991D-01 Symmetry=ag
MO Center= -7.1D-11, 9.6D-13, 1.0D-16, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 20.191320 4 C s 87 20.191320 5 C s
51 -7.142323 3 C s 105 -7.142323 6 C s
123 -7.142323 7 C s 177 -7.142323 10 C s
53 -4.419989 3 C py 107 -4.419989 6 C py
125 4.419989 7 C py 179 4.419989 10 C py
Vector 70 Occ=0.000000D+00 E= 2.326805D-01 Symmetry=ag
MO Center= -1.3D-11, -4.2D-13, -7.6D-16, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 19.621788 4 C s 87 19.621788 5 C s
51 -16.399252 3 C s 105 -16.399252 6 C s
123 -16.399252 7 C s 177 -16.399252 10 C s
15 6.628672 1 C s 33 6.628672 2 C s
141 6.628672 8 C s 159 6.628672 9 C s
Vector 71 Occ=0.000000D+00 E= 2.374612D-01 Symmetry=au
MO Center= -2.5D-15, 7.5D-14, -3.5D-15, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 4.206969 1 C pz 36 -4.206969 2 C pz
144 -4.206969 8 C pz 162 4.206969 9 C pz
54 3.695609 3 C pz 108 -3.695609 6 C pz
126 3.695609 7 C pz 180 -3.695609 10 C pz
9 -0.400212 1 C pz 27 0.400212 2 C pz
Vector 72 Occ=0.000000D+00 E= 2.502612D-01 Symmetry=b2g
MO Center= 1.6D-14, -1.3D-14, -9.2D-15, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.084978 4 C pz 90 -12.084978 5 C pz
54 -4.205960 3 C pz 108 4.205960 6 C pz
126 4.205960 7 C pz 180 -4.205960 10 C pz
18 -1.844520 1 C pz 36 1.844520 2 C pz
144 -1.844520 8 C pz 162 1.844520 9 C pz
Vector 73 Occ=0.000000D+00 E= 2.588761D-01 Symmetry=b2u
MO Center= 4.7D-12, 1.7D-11, 4.2D-17, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.116469 3 C s 105 14.116469 6 C s
123 -14.116469 7 C s 177 -14.116469 10 C s
71 10.885514 4 C py 89 10.885514 5 C py
53 5.074350 3 C py 107 5.074350 6 C py
125 5.074350 7 C py 179 5.074350 10 C py
Vector 74 Occ=0.000000D+00 E= 2.612757D-01 Symmetry=b1g
MO Center= -7.9D-12, -5.2D-11, 2.1D-15, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 37.003848 4 C py 89 -37.003848 5 C py
53 22.172751 3 C py 107 -22.172751 6 C py
125 -22.172751 7 C py 179 22.172751 10 C py
16 -17.448416 1 C px 34 -17.448416 2 C px
142 17.448416 8 C px 160 17.448416 9 C px
Vector 75 Occ=0.000000D+00 E= 2.633355D-01 Symmetry=b2g
MO Center= 2.8D-15, -3.7D-14, 1.5D-16, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.196680 4 C pz 90 -2.196680 5 C pz
18 -1.473001 1 C pz 36 1.473001 2 C pz
144 -1.473001 8 C pz 162 1.473001 9 C pz
54 -1.433002 3 C pz 108 1.433002 6 C pz
126 1.433002 7 C pz 180 -1.433002 10 C pz
Vector 76 Occ=0.000000D+00 E= 2.753192D-01 Symmetry=b3u
MO Center= 1.1D-12, 5.0D-11, -3.1D-16, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 34.884764 4 C px 88 34.884764 5 C px
16 -23.610953 1 C px 34 -23.610953 2 C px
142 -23.610953 8 C px 160 -23.610953 9 C px
53 22.938719 3 C py 107 -22.938719 6 C py
125 22.938719 7 C py 179 -22.938719 10 C py
Vector 77 Occ=0.000000D+00 E= 2.777985D-01 Symmetry=ag
MO Center= 6.1D-11, -3.0D-11, 1.6D-16, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 37.219323 4 C s 87 37.219323 5 C s
51 -17.046672 3 C s 105 -17.046672 6 C s
123 -17.046672 7 C s 177 -17.046672 10 C s
70 -8.444396 4 C px 88 8.444396 5 C px
53 -5.788139 3 C py 107 -5.788139 6 C py
Vector 78 Occ=0.000000D+00 E= 2.905545D-01 Symmetry=b2u
MO Center= -2.4D-12, -1.9D-12, -8.8D-16, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 5.933501 4 C py 89 5.933501 5 C py
53 -4.631206 3 C py 107 -4.631206 6 C py
125 -4.631206 7 C py 179 -4.631206 10 C py
16 -2.593252 1 C px 34 2.593252 2 C px
142 2.593252 8 C px 160 -2.593252 9 C px
Vector 79 Occ=0.000000D+00 E= 3.019782D-01 Symmetry=b3u
MO Center= -3.4D-11, 1.9D-10, -4.4D-16, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 87.389042 4 C px 88 87.389042 5 C px
53 48.037631 3 C py 107 -48.037631 6 C py
125 48.037631 7 C py 179 -48.037631 10 C py
16 -39.854892 1 C px 34 -39.854892 2 C px
142 -39.854892 8 C px 160 -39.854892 9 C px
Vector 80 Occ=0.000000D+00 E= 3.085303D-01 Symmetry=b1g
MO Center= 4.7D-11, -1.8D-10, 8.0D-17, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 33.825250 3 C py 107 -33.825250 6 C py
125 -33.825250 7 C py 179 33.825250 10 C py
71 33.369907 4 C py 89 -33.369907 5 C py
16 -28.510052 1 C px 34 -28.510052 2 C px
142 28.510052 8 C px 160 28.510052 9 C px
Vector 81 Occ=0.000000D+00 E= 3.246014D-01 Symmetry=b2u
MO Center= -3.6D-11, 9.9D-12, -2.3D-16, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 29.263593 3 C s 105 29.263593 6 C s
123 -29.263593 7 C s 177 -29.263593 10 C s
15 -17.509541 1 C s 33 -17.509541 2 C s
141 17.509541 8 C s 159 17.509541 9 C s
52 9.105754 3 C px 106 -9.105754 6 C px
Vector 82 Occ=0.000000D+00 E= 3.328404D-01 Symmetry=b1g
MO Center= -1.1D-12, 2.7D-11, 2.3D-16, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 17.938056 4 C py 89 -17.938056 5 C py
51 13.953969 3 C s 105 -13.953969 6 C s
123 13.953969 7 C s 177 -13.953969 10 C s
15 -13.162626 1 C s 33 13.162626 2 C s
141 13.162626 8 C s 159 -13.162626 9 C s
Vector 83 Occ=0.000000D+00 E= 3.385405D-01 Symmetry=b3u
MO Center= -3.8D-13, -2.4D-12, 1.3D-16, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 6.747352 4 C s 87 -6.747352 5 C s
15 5.229657 1 C s 33 -5.229657 2 C s
141 5.229657 8 C s 159 -5.229657 9 C s
17 3.766025 1 C py 35 -3.766025 2 C py
143 -3.766025 8 C py 161 3.766025 9 C py
Vector 84 Occ=0.000000D+00 E= 3.450144D-01 Symmetry=ag
MO Center= 1.1D-12, 5.3D-12, -1.0D-17, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 4.706313 4 C s 87 4.706313 5 C s
15 -1.728202 1 C s 33 -1.728202 2 C s
39 -1.729066 3 C s 93 -1.729066 6 C s
111 -1.729066 7 C s 141 -1.728202 8 C s
159 -1.728202 9 C s 165 -1.729066 10 C s
Vector 85 Occ=0.000000D+00 E= 3.544015D-01 Symmetry=b1g
MO Center= -2.1D-11, -4.8D-11, -1.1D-16, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 54.099481 3 C py 107 -54.099481 6 C py
125 -54.099481 7 C py 179 54.099481 10 C py
16 -42.469230 1 C px 34 -42.469230 2 C px
71 42.413010 4 C py 89 -42.413010 5 C py
142 42.469230 8 C px 160 42.469230 9 C px
Vector 86 Occ=0.000000D+00 E= 3.615556D-01 Symmetry=b3u
MO Center= -1.3D-10, -3.6D-12, -4.1D-16, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 26.472516 4 C s 87 -26.472516 5 C s
15 25.824688 1 C s 33 -25.824688 2 C s
141 25.824688 8 C s 159 -25.824688 9 C s
51 11.266005 3 C s 105 -11.266005 6 C s
123 -11.266005 7 C s 177 11.266005 10 C s
Vector 87 Occ=0.000000D+00 E= 3.665367D-01 Symmetry=ag
MO Center= 9.7D-11, 6.5D-11, -6.3D-17, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 34.386825 3 C s 105 34.386825 6 C s
123 34.386825 7 C s 177 34.386825 10 C s
69 -33.625321 4 C s 87 -33.625321 5 C s
15 -17.647842 1 C s 33 -17.647842 2 C s
141 -17.647842 8 C s 159 -17.647842 9 C s
Vector 88 Occ=0.000000D+00 E= 3.903931D-01 Symmetry=b3u
MO Center= 7.2D-12, 5.7D-10, -1.6D-16, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 39.891562 1 C s 33 -39.891562 2 C s
141 39.891562 8 C s 159 -39.891562 9 C s
69 27.632903 4 C s 87 -27.632903 5 C s
70 19.136157 4 C px 88 19.136157 5 C px
16 -15.421638 1 C px 34 -15.421638 2 C px
Vector 89 Occ=0.000000D+00 E= 3.905957D-01 Symmetry=b1g
MO Center= -1.6D-12, -5.6D-10, 3.9D-16, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 16.712664 3 C py 107 -16.712664 6 C py
125 -16.712664 7 C py 179 16.712664 10 C py
16 -9.434158 1 C px 34 -9.434158 2 C px
142 9.434158 8 C px 160 9.434158 9 C px
71 5.545790 4 C py 89 -5.545790 5 C py
Vector 90 Occ=0.000000D+00 E= 4.043383D-01 Symmetry=ag
MO Center= -6.8D-12, 3.4D-11, -6.2D-17, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 15.002107 4 C s 87 15.002107 5 C s
51 -5.966352 3 C s 105 -5.966352 6 C s
123 -5.966352 7 C s 177 -5.966352 10 C s
57 -5.319207 4 C s 75 -5.319207 5 C s
44 2.423284 3 C py 52 -2.423351 3 C px
Vector 91 Occ=0.000000D+00 E= 4.156741D-01 Symmetry=b2u
MO Center= 8.4D-12, -1.0D-10, -1.4D-16, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 27.828572 3 C s 105 27.828572 6 C s
123 -27.828572 7 C s 177 -27.828572 10 C s
15 -17.896319 1 C s 33 -17.896319 2 C s
141 17.896319 8 C s 159 17.896319 9 C s
52 8.025236 3 C px 106 -8.025236 6 C px
Vector 92 Occ=0.000000D+00 E= 4.428142D-01 Symmetry=b2u
MO Center= 1.5D-12, -5.0D-13, -6.0D-17, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.264492 3 C s 105 5.264492 6 C s
123 -5.264492 7 C s 177 -5.264492 10 C s
52 3.990092 3 C px 106 -3.990092 6 C px
124 3.990092 7 C px 178 -3.990092 10 C px
71 3.523046 4 C py 89 3.523046 5 C py
Vector 93 Occ=0.000000D+00 E= 5.487533D-01 Symmetry=b3u
MO Center= -3.6D-13, -4.0D-12, -2.9D-16, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.182011 1 C s 33 -10.182011 2 C s
141 10.182011 8 C s 159 -10.182011 9 C s
69 9.513427 4 C s 87 -9.513427 5 C s
57 -7.197650 4 C s 75 7.197650 5 C s
3 4.543023 1 C s 21 -4.543023 2 C s
Vector 94 Occ=0.000000D+00 E= 5.663431D-01 Symmetry=b1g
MO Center= 1.1D-12, 8.8D-13, -1.5D-16, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.792367 3 C s 93 -5.792367 6 C s
111 5.792367 7 C s 165 -5.792367 10 C s
3 3.893509 1 C s 21 -3.893509 2 C s
129 -3.893509 8 C s 147 3.893509 9 C s
71 3.033256 4 C py 89 -3.033256 5 C py
Vector 95 Occ=0.000000D+00 E= 5.692242D-01 Symmetry=ag
MO Center= 5.1D-13, 2.0D-13, -4.0D-17, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.025070 4 C px 88 -2.025070 5 C px
57 -1.527836 4 C s 75 -1.527836 5 C s
44 0.791610 3 C py 98 0.791610 6 C py
116 -0.791610 7 C py 170 -0.791610 10 C py
15 0.763169 1 C s 33 0.763169 2 C s
Vector 96 Occ=0.000000D+00 E= 5.958467D-01 Symmetry=b2u
MO Center= 6.8D-13, 3.6D-12, -3.4D-16, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.115320 3 C s 105 7.115320 6 C s
123 -7.115320 7 C s 177 -7.115320 10 C s
15 -3.204687 1 C s 33 -3.204687 2 C s
141 3.204687 8 C s 159 3.204687 9 C s
52 2.173755 3 C px 106 -2.173755 6 C px
Vector 97 Occ=0.000000D+00 E= 6.055855D-01 Symmetry=b3u
MO Center= 2.8D-12, -1.4D-11, -7.9D-17, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 17.528043 4 C px 88 17.528043 5 C px
53 12.088089 3 C py 107 -12.088089 6 C py
125 12.088089 7 C py 179 -12.088089 10 C py
69 -9.319855 4 C s 87 9.319855 5 C s
16 -8.603997 1 C px 34 -8.603997 2 C px
Vector 98 Occ=0.000000D+00 E= 6.205559D-01 Symmetry=b1g
MO Center= -1.2D-12, 1.4D-11, -3.7D-16, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 18.415439 3 C py 107 -18.415439 6 C py
125 -18.415439 7 C py 179 18.415439 10 C py
16 -14.055055 1 C px 34 -14.055055 2 C px
142 14.055055 8 C px 160 14.055055 9 C px
39 -8.471369 3 C s 93 8.471369 6 C s
Vector 99 Occ=0.000000D+00 E= 6.330986D-01 Symmetry=ag
MO Center= 1.3D-13, 1.1D-13, -7.0D-17, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 9.796236 4 C s 87 9.796236 5 C s
51 -5.697539 3 C s 105 -5.697539 6 C s
123 -5.697539 7 C s 177 -5.697539 10 C s
52 -1.920010 3 C px 106 1.920010 6 C px
124 1.920010 7 C px 178 -1.920010 10 C px
Vector 100 Occ=0.000000D+00 E= 6.811673D-01 Symmetry=b1u
MO Center= 1.8D-16, 3.3D-17, 3.7D-18, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.415357 3 C pz 99 0.415357 6 C pz
117 0.415357 7 C pz 171 0.415357 10 C pz
42 -0.358192 3 C pz 96 -0.358192 6 C pz
114 -0.358192 7 C pz 168 -0.358192 10 C pz
60 -0.331863 4 C pz 78 -0.331863 5 C pz
Vector 101 Occ=0.000000D+00 E= 6.996190D-01 Symmetry=b3g
MO Center= 2.0D-17, -1.2D-16, 1.2D-16, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.503479 1 C pz 27 0.503479 2 C pz
135 -0.503479 8 C pz 153 -0.503479 9 C pz
6 -0.443362 1 C pz 24 -0.443362 2 C pz
132 0.443362 8 C pz 150 0.443362 9 C pz
45 0.350740 3 C pz 99 0.350740 6 C pz
Vector 102 Occ=0.000000D+00 E= 7.001072D-01 Symmetry=b3u
MO Center= -2.8D-12, 2.2D-12, 8.3D-17, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 19.822543 4 C px 88 19.822543 5 C px
16 -12.270664 1 C px 34 -12.270664 2 C px
142 -12.270664 8 C px 160 -12.270664 9 C px
15 11.276662 1 C s 33 -11.276662 2 C s
141 11.276662 8 C s 159 -11.276662 9 C s
Vector 103 Occ=0.000000D+00 E= 7.304693D-01 Symmetry=ag
MO Center= 1.2D-12, -5.4D-13, -1.6D-16, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 16.649446 4 C s 87 16.649446 5 C s
51 -6.827221 3 C s 105 -6.827221 6 C s
123 -6.827221 7 C s 177 -6.827221 10 C s
53 -3.643282 3 C py 107 -3.643282 6 C py
125 3.643282 7 C py 179 3.643282 10 C py
Vector 104 Occ=0.000000D+00 E= 7.317192D-01 Symmetry=b2g
MO Center= 3.8D-16, -1.6D-15, 1.6D-16, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.598409 4 C pz 90 -1.598409 5 C pz
45 -0.970160 3 C pz 99 0.970160 6 C pz
117 0.970160 7 C pz 171 -0.970160 10 C pz
42 0.504587 3 C pz 63 0.506378 4 C pz
81 -0.506378 5 C pz 96 -0.504587 6 C pz
Vector 105 Occ=0.000000D+00 E= 7.341951D-01 Symmetry=b1u
MO Center= -1.2D-14, 1.4D-14, 3.0D-18, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.810994 3 C pz 99 0.810994 6 C pz
117 0.810994 7 C pz 171 0.810994 10 C pz
9 -0.689989 1 C pz 27 -0.689989 2 C pz
135 -0.689989 8 C pz 153 -0.689989 9 C pz
54 -0.666711 3 C pz 108 -0.666711 6 C pz
Vector 106 Occ=0.000000D+00 E= 7.550790D-01 Symmetry=au
MO Center= -2.0D-15, -6.5D-14, -5.0D-15, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.902544 1 C pz 27 -0.902544 2 C pz
135 -0.902544 8 C pz 153 0.902544 9 C pz
18 -0.656233 1 C pz 36 0.656233 2 C pz
144 0.656233 8 C pz 162 -0.656233 9 C pz
6 -0.454019 1 C pz 24 0.454019 2 C pz
Vector 107 Occ=0.000000D+00 E= 7.616872D-01 Symmetry=b2u
MO Center= 1.0D-11, 7.4D-11, 1.0D-15, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 22.762047 3 C s 105 22.762047 6 C s
123 -22.762047 7 C s 177 -22.762047 10 C s
15 -12.602161 1 C s 33 -12.602161 2 C s
141 12.602161 8 C s 159 12.602161 9 C s
71 7.851780 4 C py 89 7.851780 5 C py
Vector 108 Occ=0.000000D+00 E= 7.717120D-01 Symmetry=ag
MO Center= -1.3D-12, -7.8D-11, 6.8D-17, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 25.036070 4 C s 87 25.036070 5 C s
51 -21.100714 3 C s 105 -21.100714 6 C s
123 -21.100714 7 C s 177 -21.100714 10 C s
15 8.472782 1 C s 33 8.472782 2 C s
141 8.472782 8 C s 159 8.472782 9 C s
Vector 109 Occ=0.000000D+00 E= 7.750060D-01 Symmetry=b2g
MO Center= -2.7D-15, 1.1D-14, 1.0D-15, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.271060 1 C pz 27 -1.271060 2 C pz
135 1.271060 8 C pz 153 -1.271060 9 C pz
18 -1.220899 1 C pz 36 1.220899 2 C pz
144 -1.220899 8 C pz 162 1.220899 9 C pz
72 -0.832056 4 C pz 90 0.832056 5 C pz
Vector 110 Occ=0.000000D+00 E= 7.922787D-01 Symmetry=b3g
MO Center= 9.5D-16, -1.2D-14, -1.2D-15, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 -1.015219 3 C pz 108 -1.015219 6 C pz
126 1.015219 7 C pz 180 1.015219 10 C pz
45 0.933060 3 C pz 99 0.933060 6 C pz
117 -0.933060 7 C pz 171 -0.933060 10 C pz
18 0.617362 1 C pz 36 0.617362 2 C pz
Vector 111 Occ=0.000000D+00 E= 7.930118D-01 Symmetry=b1u
MO Center= 3.7D-14, 7.4D-16, -3.7D-17, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.224379 4 C pz 81 1.224379 5 C pz
72 -1.211807 4 C pz 90 -1.211807 5 C pz
60 -0.693581 4 C pz 78 -0.693581 5 C pz
54 0.656454 3 C pz 108 0.656454 6 C pz
126 0.656454 7 C pz 180 0.656454 10 C pz
Vector 112 Occ=0.000000D+00 E= 7.977189D-01 Symmetry=b3u
MO Center= 1.3D-12, 4.9D-12, -1.9D-15, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 15.186251 4 C px 88 15.186251 5 C px
51 8.192922 3 C s 105 -8.192922 6 C s
123 -8.192922 7 C s 177 8.192922 10 C s
57 5.689926 4 C s 75 -5.689926 5 C s
69 5.406958 4 C s 87 -5.406958 5 C s
Vector 113 Occ=0.000000D+00 E= 8.123078D-01 Symmetry=b2u
MO Center= 7.1D-14, -8.5D-14, -4.5D-17, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.796074 1 C s 33 6.796074 2 C s
141 -6.796074 8 C s 159 -6.796074 9 C s
53 5.599640 3 C py 107 5.599640 6 C py
125 5.599640 7 C py 179 5.599640 10 C py
71 4.204408 4 C py 89 4.204408 5 C py
Vector 114 Occ=0.000000D+00 E= 8.147864D-01 Symmetry=b3u
MO Center= 3.0D-13, 1.3D-13, 3.7D-16, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 19.583571 1 C s 33 -19.583571 2 C s
141 19.583571 8 C s 159 -19.583571 9 C s
69 17.844875 4 C s 87 -17.844875 5 C s
70 12.936282 4 C px 88 12.936282 5 C px
51 9.364362 3 C s 105 -9.364362 6 C s
Vector 115 Occ=0.000000D+00 E= 8.231881D-01 Symmetry=b1g
MO Center= -6.1D-12, -7.6D-12, 1.0D-16, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 15.253034 4 C py 89 -15.253034 5 C py
15 -10.113101 1 C s 33 10.113101 2 C s
141 10.113101 8 C s 159 -10.113101 9 C s
53 8.986718 3 C py 107 -8.986718 6 C py
125 -8.986718 7 C py 179 8.986718 10 C py
Vector 116 Occ=0.000000D+00 E= 8.392547D-01 Symmetry=b1g
MO Center= 1.9D-12, -8.1D-13, 4.9D-15, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 18.519926 4 C py 89 -18.519926 5 C py
53 10.395617 3 C py 107 -10.395617 6 C py
125 -10.395617 7 C py 179 10.395617 10 C py
16 -7.355204 1 C px 34 -7.355204 2 C px
142 7.355204 8 C px 160 7.355204 9 C px
Vector 117 Occ=0.000000D+00 E= 8.397722D-01 Symmetry=b3u
MO Center= -5.6D-14, 3.1D-14, 2.3D-16, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 7.982355 1 C s 33 -7.982355 2 C s
141 7.982355 8 C s 159 -7.982355 9 C s
69 3.686538 4 C s 87 -3.686538 5 C s
3 -2.922147 1 C s 21 2.922147 2 C s
129 -2.922147 8 C s 147 2.922147 9 C s
Vector 118 Occ=0.000000D+00 E= 8.418981D-01 Symmetry=au
MO Center= 1.7D-15, 6.6D-14, -3.7D-15, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.825462 1 C pz 36 -1.825462 2 C pz
144 -1.825462 8 C pz 162 1.825462 9 C pz
54 1.721302 3 C pz 108 -1.721302 6 C pz
126 1.721302 7 C pz 180 -1.721302 10 C pz
45 -1.102300 3 C pz 99 1.102300 6 C pz
Vector 119 Occ=0.000000D+00 E= 8.438316D-01 Symmetry=ag
MO Center= 1.2D-12, -4.6D-12, 7.2D-18, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 6.668148 4 C s 75 6.668148 5 C s
69 5.488718 4 C s 87 5.488718 5 C s
70 -5.197970 4 C px 88 5.197970 5 C px
39 -3.524262 3 C s 93 -3.524262 6 C s
111 -3.524262 7 C s 165 -3.524262 10 C s
Vector 120 Occ=0.000000D+00 E= 8.456493D-01 Symmetry=b2u
MO Center= -5.6D-12, 1.0D-11, 6.4D-17, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.830840 3 C s 93 5.830840 6 C s
111 -5.830840 7 C s 165 -5.830840 10 C s
71 4.291917 4 C py 89 4.291917 5 C py
3 -4.048796 1 C s 21 -4.048796 2 C s
129 4.048796 8 C s 147 4.048796 9 C s
Vector 121 Occ=0.000000D+00 E= 8.602522D-01 Symmetry=ag
MO Center= -1.1D-12, -6.2D-12, 3.0D-18, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 11.852227 4 C s 87 11.852227 5 C s
15 -3.868036 1 C s 33 -3.868036 2 C s
141 -3.868036 8 C s 159 -3.868036 9 C s
3 3.103404 1 C s 21 3.103404 2 C s
129 3.103404 8 C s 147 3.103404 9 C s
Vector 122 Occ=0.000000D+00 E= 8.613267D-01 Symmetry=b1g
MO Center= -1.0D-11, -6.6D-13, 3.4D-15, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 16.862414 4 C py 89 -16.862414 5 C py
53 14.134743 3 C py 107 -14.134743 6 C py
125 -14.134743 7 C py 179 14.134743 10 C py
16 -11.615647 1 C px 34 -11.615647 2 C px
142 11.615647 8 C px 160 11.615647 9 C px
Vector 123 Occ=0.000000D+00 E= 8.789509D-01 Symmetry=ag
MO Center= -6.0D-13, 9.6D-13, -8.4D-18, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -21.823489 4 C s 87 -21.823489 5 C s
51 20.838408 3 C s 105 20.838408 6 C s
123 20.838408 7 C s 177 20.838408 10 C s
15 -9.871809 1 C s 33 -9.871809 2 C s
141 -9.871809 8 C s 159 -9.871809 9 C s
Vector 124 Occ=0.000000D+00 E= 8.792625D-01 Symmetry=b3u
MO Center= 4.4D-12, 1.5D-12, 2.7D-16, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 5.524441 1 C s 33 -5.524441 2 C s
141 5.524441 8 C s 159 -5.524441 9 C s
57 5.357422 4 C s 75 -5.357422 5 C s
16 -4.599863 1 C px 34 -4.599863 2 C px
142 -4.599863 8 C px 160 -4.599863 9 C px
Vector 125 Occ=0.000000D+00 E= 8.809334D-01 Symmetry=b2g
MO Center= -2.8D-14, -1.4D-14, 6.1D-16, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.037121 4 C pz 90 -5.037121 5 C pz
63 -2.443128 4 C pz 81 2.443128 5 C pz
54 -1.891815 3 C pz 108 1.891815 6 C pz
126 1.891815 7 C pz 180 -1.891815 10 C pz
18 -1.080950 1 C pz 36 1.080950 2 C pz
Vector 126 Occ=0.000000D+00 E= 8.884830D-01 Symmetry=b1g
MO Center= -3.8D-11, -1.8D-10, -1.3D-16, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 17.729427 4 C py 89 -17.729427 5 C py
15 -9.076599 1 C s 33 9.076599 2 C s
141 9.076599 8 C s 159 -9.076599 9 C s
51 7.884987 3 C s 105 -7.884987 6 C s
123 7.884987 7 C s 177 -7.884987 10 C s
Vector 127 Occ=0.000000D+00 E= 8.944093D-01 Symmetry=b2u
MO Center= 4.2D-11, -1.1D-11, -5.5D-17, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 5.546352 1 C s 33 5.546352 2 C s
141 -5.546352 8 C s 159 -5.546352 9 C s
71 3.762139 4 C py 89 3.762139 5 C py
51 -2.686610 3 C s 105 -2.686610 6 C s
123 2.686610 7 C s 177 2.686610 10 C s
Vector 128 Occ=0.000000D+00 E= 8.962741D-01 Symmetry=b3u
MO Center= -6.5D-12, 1.9D-10, -4.1D-16, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 23.351348 1 C s 33 -23.351348 2 C s
141 23.351348 8 C s 159 -23.351348 9 C s
69 20.474628 4 C s 87 -20.474628 5 C s
17 9.178026 1 C py 35 -9.178026 2 C py
143 -9.178026 8 C py 161 9.178026 9 C py
Vector 129 Occ=0.000000D+00 E= 9.031157D-01 Symmetry=b2u
MO Center= 3.9D-11, 2.8D-11, 1.2D-19, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 25.448891 3 C s 105 25.448891 6 C s
123 -25.448891 7 C s 177 -25.448891 10 C s
15 -12.690457 1 C s 33 -12.690457 2 C s
141 12.690457 8 C s 159 12.690457 9 C s
71 9.261062 4 C py 89 9.261062 5 C py
Vector 130 Occ=0.000000D+00 E= 9.099220D-01 Symmetry=ag
MO Center= 9.7D-13, -1.8D-11, 7.2D-18, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.525914 3 C s 69 -6.498270 4 C s
87 -6.498270 5 C s 105 6.525914 6 C s
123 6.525914 7 C s 177 6.525914 10 C s
15 -3.406329 1 C s 33 -3.406329 2 C s
141 -3.406329 8 C s 159 -3.406329 9 C s
Vector 131 Occ=0.000000D+00 E= 9.157970D-01 Symmetry=b1g
MO Center= -3.0D-11, -1.4D-12, 5.5D-16, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 14.350479 3 C py 107 -14.350479 6 C py
125 -14.350479 7 C py 179 14.350479 10 C py
16 -11.205047 1 C px 34 -11.205047 2 C px
142 11.205047 8 C px 160 11.205047 9 C px
39 -9.830805 3 C s 93 9.830805 6 C s
Vector 132 Occ=0.000000D+00 E= 9.389619D-01 Symmetry=b2u
MO Center= -3.1D-12, 3.1D-13, -1.7D-18, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.602427 3 C s 105 11.602427 6 C s
123 -11.602427 7 C s 177 -11.602427 10 C s
15 -6.340261 1 C s 33 -6.340261 2 C s
141 6.340261 8 C s 159 6.340261 9 C s
71 4.000652 4 C py 89 4.000652 5 C py
Vector 133 Occ=0.000000D+00 E= 9.843195D-01 Symmetry=b3u
MO Center= 1.0D-12, -1.8D-10, -4.2D-17, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 26.457394 4 C px 88 26.457394 5 C px
16 -12.807045 1 C px 34 -12.807045 2 C px
142 -12.807045 8 C px 160 -12.807045 9 C px
53 12.712003 3 C py 107 -12.712003 6 C py
125 12.712003 7 C py 179 -12.712003 10 C py
Vector 134 Occ=0.000000D+00 E= 9.898331D-01 Symmetry=b1g
MO Center= 3.1D-12, 1.8D-10, -4.0D-18, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 15.305510 4 C py 89 -15.305510 5 C py
53 13.313574 3 C py 107 -13.313574 6 C py
125 -13.313574 7 C py 179 13.313574 10 C py
16 -11.042619 1 C px 34 -11.042619 2 C px
142 11.042619 8 C px 160 11.042619 9 C px
Vector 135 Occ=0.000000D+00 E= 1.092394D+00 Symmetry=b3u
MO Center= -6.0D-13, 9.4D-13, -7.9D-17, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 10.165973 4 C px 88 10.165973 5 C px
53 7.299895 3 C py 107 -7.299895 6 C py
125 7.299895 7 C py 179 -7.299895 10 C py
69 -6.569856 4 C s 87 6.569856 5 C s
57 5.889541 4 C s 75 -5.889541 5 C s
Vector 136 Occ=0.000000D+00 E= 1.151031D+00 Symmetry=b2u
MO Center= 7.7D-13, -1.2D-12, 5.0D-18, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.897799 3 C s 93 2.897799 6 C s
111 -2.897799 7 C s 165 -2.897799 10 C s
71 2.431538 4 C py 89 2.431538 5 C py
62 2.411614 4 C py 80 2.411614 5 C py
3 -1.711183 1 C s 21 -1.711183 2 C s
Vector 137 Occ=0.000000D+00 E= 1.161198D+00 Symmetry=b1g
MO Center= -2.0D-12, -5.2D-13, -3.8D-17, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 7.009736 3 C py 107 -7.009736 6 C py
125 -7.009736 7 C py 179 7.009736 10 C py
71 6.361384 4 C py 89 -6.361384 5 C py
16 -5.847111 1 C px 34 -5.847111 2 C px
142 5.847111 8 C px 160 5.847111 9 C px
Vector 138 Occ=0.000000D+00 E= 1.193639D+00 Symmetry=ag
MO Center= 2.0D-13, 1.1D-12, -8.3D-19, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 9.381555 4 C s 75 9.381555 5 C s
39 -5.249428 3 C s 93 -5.249428 6 C s
111 -5.249428 7 C s 165 -5.249428 10 C s
69 4.771703 4 C s 87 4.771703 5 C s
51 -3.805611 3 C s 105 -3.805611 6 C s
Vector 139 Occ=0.000000D+00 E= 1.215023D+00 Symmetry=b3g
MO Center= -2.4D-13, 4.2D-13, 4.8D-17, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 0.218143 13 H pz 200 0.218143 14 H pz
205 -0.218143 15 H pz 220 -0.218143 18 H pz
65 0.195939 4 C d -1 83 0.195939 5 C d -1
49 0.193186 3 C d 1 103 -0.193186 6 C d 1
121 0.193186 7 C d 1 175 -0.193186 10 C d 1
Vector 140 Occ=0.000000D+00 E= 1.260821D+00 Symmetry=b1u
MO Center= -2.2D-13, -1.4D-14, 6.6D-18, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.254285 11 H pz 190 0.254285 12 H pz
210 0.254285 16 H pz 215 0.254285 17 H pz
11 -0.229173 1 C d -1 29 -0.229173 2 C d -1
137 0.229173 8 C d -1 155 0.229173 9 C d -1
67 0.179078 4 C d 1 85 -0.179078 5 C d 1
Vector 141 Occ=0.000000D+00 E= 1.292503D+00 Symmetry=b1u
MO Center= -1.4D-14, 4.6D-13, -1.2D-17, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.308153 4 C d 1 85 -0.308153 5 C d 1
13 0.260529 1 C d 1 31 -0.260529 2 C d 1
139 0.260529 8 C d 1 157 -0.260529 9 C d 1
47 0.184488 3 C d -1 101 0.184488 6 C d -1
119 -0.184488 7 C d -1 173 -0.184488 10 C d -1
Vector 142 Occ=0.000000D+00 E= 1.293241D+00 Symmetry=au
MO Center= 1.5D-13, 5.2D-13, -2.1D-16, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 0.289887 13 H pz 200 -0.289887 14 H pz
205 0.289887 15 H pz 220 -0.289887 18 H pz
49 0.233093 3 C d 1 103 0.233093 6 C d 1
121 -0.233093 7 C d 1 175 -0.233093 10 C d 1
65 0.160252 4 C d -1 83 -0.160252 5 C d -1
Vector 143 Occ=0.000000D+00 E= 1.319604D+00 Symmetry=b3g
MO Center= -2.7D-13, -4.5D-13, 4.1D-17, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.278346 4 C d -1 83 0.278346 5 C d -1
47 -0.244091 3 C d -1 101 -0.244091 6 C d -1
119 -0.244091 7 C d -1 173 -0.244091 10 C d -1
11 0.203112 1 C d -1 29 0.203112 2 C d -1
137 0.203112 8 C d -1 155 0.203112 9 C d -1
Vector 144 Occ=0.000000D+00 E= 1.323769D+00 Symmetry=ag
MO Center= -1.5D-12, 1.9D-12, -8.4D-17, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.963984 3 C px 97 -2.963984 6 C px
115 -2.963984 7 C px 169 2.963984 10 C px
61 -2.485026 4 C px 79 2.485026 5 C px
51 2.007074 3 C s 105 2.007074 6 C s
123 2.007074 7 C s 177 2.007074 10 C s
Vector 145 Occ=0.000000D+00 E= 1.324471D+00 Symmetry=b2g
MO Center= 1.3D-13, -3.3D-13, -3.4D-17, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.624311 4 C pz 90 -0.624311 5 C pz
185 -0.241774 11 H pz 190 0.241774 12 H pz
210 -0.241774 16 H pz 215 0.241774 17 H pz
54 -0.222042 3 C pz 108 0.222042 6 C pz
126 0.222042 7 C pz 180 -0.222042 10 C pz
Vector 146 Occ=0.000000D+00 E= 1.333282D+00 Symmetry=b3g
MO Center= 9.0D-14, -7.6D-14, 3.5D-17, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.269887 1 C d 1 31 -0.269887 2 C d 1
139 -0.269887 8 C d 1 157 0.269887 9 C d 1
185 -0.218992 11 H pz 190 -0.218992 12 H pz
210 0.218992 16 H pz 215 0.218992 17 H pz
195 0.207941 13 H pz 200 0.207941 14 H pz
Vector 147 Occ=0.000000D+00 E= 1.345894D+00 Symmetry=b2u
MO Center= 1.0D-12, -1.9D-12, -1.2D-17, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.894949 3 C s 93 5.894949 6 C s
111 -5.894949 7 C s 165 -5.894949 10 C s
62 4.965275 4 C py 80 4.965275 5 C py
43 4.798826 3 C px 97 -4.798826 6 C px
115 4.798826 7 C px 169 -4.798826 10 C px
Vector 148 Occ=0.000000D+00 E= 1.380127D+00 Symmetry=b1u
MO Center= 6.9D-14, -3.3D-13, 1.3D-16, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 -0.298891 13 H pz 200 -0.298891 14 H pz
205 -0.298891 15 H pz 220 -0.298891 18 H pz
67 0.276114 4 C d 1 85 -0.276114 5 C d 1
45 0.171597 3 C pz 99 0.171597 6 C pz
117 0.171597 7 C pz 171 0.171597 10 C pz
Vector 149 Occ=0.000000D+00 E= 1.385435D+00 Symmetry=au
MO Center= 2.6D-13, -1.6D-13, -4.7D-16, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.257242 3 C d -1 65 -0.257607 4 C d -1
83 0.257607 5 C d -1 101 -0.257242 6 C d -1
119 -0.257242 7 C d -1 173 0.257242 10 C d -1
185 -0.232906 11 H pz 190 0.232906 12 H pz
210 0.232906 16 H pz 215 -0.232906 17 H pz
Vector 150 Occ=0.000000D+00 E= 1.408780D+00 Symmetry=b1g
MO Center= 4.7D-14, 2.9D-14, 4.9D-16, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 5.826266 3 C py 107 -5.826266 6 C py
125 -5.826266 7 C py 179 5.826266 10 C py
62 -5.728470 4 C py 80 5.728470 5 C py
16 -4.633449 1 C px 34 -4.633449 2 C px
142 4.633449 8 C px 160 4.633449 9 C px
Vector 151 Occ=0.000000D+00 E= 1.421223D+00 Symmetry=b3u
MO Center= 8.2D-13, 9.7D-13, 3.7D-17, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 13.194585 4 C px 79 13.194585 5 C px
15 10.647249 1 C s 33 -10.647249 2 C s
69 10.602448 4 C s 87 -10.602448 5 C s
141 10.647249 8 C s 159 -10.647249 9 C s
39 6.850886 3 C s 93 -6.850886 6 C s
Vector 152 Occ=0.000000D+00 E= 1.602619D+00 Symmetry=b3u
MO Center= 3.3D-13, 7.6D-13, 1.3D-18, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 23.514017 4 C s 75 -23.514017 5 C s
3 -12.994505 1 C s 21 12.994505 2 C s
129 -12.994505 8 C s 147 12.994505 9 C s
39 -10.257435 3 C s 93 10.257435 6 C s
111 10.257435 7 C s 165 -10.257435 10 C s
Vector 153 Occ=0.000000D+00 E= 1.659324D+00 Symmetry=b1g
MO Center= 1.6D-13, -1.0D-12, 8.6D-18, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.696847 3 C s 93 -18.696847 6 C s
111 18.696847 7 C s 165 -18.696847 10 C s
62 18.201095 4 C py 80 -18.201095 5 C py
3 14.526740 1 C s 21 -14.526740 2 C s
129 -14.526740 8 C s 147 14.526740 9 C s
Vector 154 Occ=0.000000D+00 E= 1.710363D+00 Symmetry=ag
MO Center= -4.0D-14, -1.0D-15, 8.0D-17, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 4.902443 4 C s 87 4.902443 5 C s
51 -2.565872 3 C s 105 -2.565872 6 C s
123 -2.565872 7 C s 177 -2.565872 10 C s
70 -0.672452 4 C px 88 0.672452 5 C px
52 -0.624298 3 C px 53 -0.624734 3 C py
Vector 155 Occ=0.000000D+00 E= 1.712263D+00 Symmetry=b2g
MO Center= -2.1D-14, -9.9D-14, 6.6D-17, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.284278 4 C pz 81 -1.284278 5 C pz
45 -0.861935 3 C pz 99 0.861935 6 C pz
117 0.861935 7 C pz 171 -0.861935 10 C pz
9 -0.714625 1 C pz 27 0.714625 2 C pz
135 -0.714625 8 C pz 153 0.714625 9 C pz
Vector 156 Occ=0.000000D+00 E= 1.722170D+00 Symmetry=b2u
MO Center= 3.0D-13, -1.4D-13, 1.8D-17, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.262855 3 C s 105 1.262855 6 C s
123 -1.262855 7 C s 177 -1.262855 10 C s
44 -0.830346 3 C py 98 -0.830346 6 C py
116 -0.830346 7 C py 170 -0.830346 10 C py
15 -0.742091 1 C s 33 -0.742091 2 C s
Vector 157 Occ=0.000000D+00 E= 1.753137D+00 Symmetry=ag
MO Center= 1.3D-14, -1.1D-14, 2.4D-17, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.923422 4 C s 87 1.923422 5 C s
51 -0.888315 3 C s 105 -0.888315 6 C s
123 -0.888315 7 C s 177 -0.888315 10 C s
3 -0.704620 1 C s 21 -0.704620 2 C s
129 -0.704620 8 C s 147 -0.704620 9 C s
Vector 158 Occ=0.000000D+00 E= 1.756804D+00 Symmetry=au
MO Center= 4.2D-14, 3.9D-13, 1.6D-17, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.690700 1 C pz 27 -0.690700 2 C pz
135 -0.690700 8 C pz 153 0.690700 9 C pz
18 -0.464699 1 C pz 36 0.464699 2 C pz
144 0.464699 8 C pz 162 -0.464699 9 C pz
45 0.448538 3 C pz 99 -0.448538 6 C pz
Vector 159 Occ=0.000000D+00 E= 1.780904D+00 Symmetry=b1u
MO Center= 4.1D-14, 1.0D-13, -8.7D-18, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.472118 3 C pz 99 0.472118 6 C pz
117 0.472118 7 C pz 171 0.472118 10 C pz
63 -0.416403 4 C pz 81 -0.416403 5 C pz
67 -0.388454 4 C d 1 85 0.388454 5 C d 1
195 -0.286443 13 H pz 200 -0.286443 14 H pz
Vector 160 Occ=0.000000D+00 E= 1.819010D+00 Symmetry=b2g
MO Center= 1.8D-14, -2.6D-13, 4.3D-17, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.670837 4 C pz 90 -0.670837 5 C pz
63 -0.528722 4 C pz 81 0.528722 5 C pz
9 -0.360198 1 C pz 27 0.360198 2 C pz
135 -0.360198 8 C pz 153 0.360198 9 C pz
47 0.353085 3 C d -1 101 -0.353085 6 C d -1
Vector 161 Occ=0.000000D+00 E= 1.820781D+00 Symmetry=b2u
MO Center= 1.9D-14, 5.1D-14, 1.1D-20, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.536597 3 C s 105 3.536597 6 C s
123 -3.536597 7 C s 177 -3.536597 10 C s
15 -2.147208 1 C s 33 -2.147208 2 C s
141 2.147208 8 C s 159 2.147208 9 C s
71 1.472505 4 C py 89 1.472505 5 C py
Vector 162 Occ=0.000000D+00 E= 1.822812D+00 Symmetry=b1g
MO Center= -2.8D-12, 1.4D-13, 1.1D-17, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 5.733780 4 C py 89 -5.733780 5 C py
39 4.620941 3 C s 93 -4.620941 6 C s
111 4.620941 7 C s 165 -4.620941 10 C s
3 4.464428 1 C s 21 -4.464428 2 C s
129 -4.464428 8 C s 147 4.464428 9 C s
Vector 163 Occ=0.000000D+00 E= 1.829385D+00 Symmetry=ag
MO Center= -9.0D-13, 1.0D-12, 9.7D-18, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 9.451198 4 C s 87 9.451198 5 C s
51 -5.464444 3 C s 105 -5.464444 6 C s
123 -5.464444 7 C s 177 -5.464444 10 C s
70 -2.174805 4 C px 88 2.174805 5 C px
57 1.537991 4 C s 75 1.537991 5 C s
Vector 164 Occ=0.000000D+00 E= 1.836791D+00 Symmetry=b2u
MO Center= 2.3D-12, 9.6D-13, -2.4D-17, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.560098 1 C s 33 2.560098 2 C s
141 -2.560098 8 C s 159 -2.560098 9 C s
51 -2.284980 3 C s 105 -2.284980 6 C s
123 2.284980 7 C s 177 2.284980 10 C s
39 2.189972 3 C s 93 2.189972 6 C s
Vector 165 Occ=0.000000D+00 E= 1.838277D+00 Symmetry=b3g
MO Center= -5.4D-14, -9.7D-14, -6.6D-18, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.403647 4 C d -1 83 0.403647 5 C d -1
45 0.368407 3 C pz 99 0.368407 6 C pz
117 -0.368407 7 C pz 171 -0.368407 10 C pz
195 -0.357570 13 H pz 200 -0.357570 14 H pz
205 0.357570 15 H pz 220 0.357570 18 H pz
Vector 166 Occ=0.000000D+00 E= 1.861870D+00 Symmetry=ag
MO Center= -1.1D-12, 1.5D-12, -8.7D-18, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.650601 3 C s 105 2.650601 6 C s
123 2.650601 7 C s 177 2.650601 10 C s
15 -2.360158 1 C s 33 -2.360158 2 C s
141 -2.360158 8 C s 159 -2.360158 9 C s
44 0.866455 3 C py 98 0.866455 6 C py
Vector 167 Occ=0.000000D+00 E= 1.879183D+00 Symmetry=b1g
MO Center= -1.8D-13, 7.4D-14, 2.4D-16, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.186961 3 C s 93 -6.186961 6 C s
111 6.186961 7 C s 165 -6.186961 10 C s
62 5.814914 4 C py 80 -5.814914 5 C py
71 4.504038 4 C py 89 -4.504038 5 C py
15 -2.158523 1 C s 33 2.158523 2 C s
Vector 168 Occ=0.000000D+00 E= 1.882450D+00 Symmetry=b3u
MO Center= 1.9D-12, -1.1D-13, 1.1D-17, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 8.065860 4 C px 88 8.065860 5 C px
69 3.954952 4 C s 87 -3.954952 5 C s
51 3.691137 3 C s 105 -3.691137 6 C s
123 -3.691137 7 C s 177 3.691137 10 C s
15 3.443128 1 C s 33 -3.443128 2 C s
Vector 169 Occ=0.000000D+00 E= 1.885151D+00 Symmetry=b3u
MO Center= -2.3D-13, -9.2D-16, 3.8D-17, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 5.094338 1 C s 33 -5.094338 2 C s
141 5.094338 8 C s 159 -5.094338 9 C s
70 4.067159 4 C px 88 4.067159 5 C px
16 -3.207208 1 C px 34 -3.207208 2 C px
142 -3.207208 8 C px 160 -3.207208 9 C px
Vector 170 Occ=0.000000D+00 E= 1.896372D+00 Symmetry=b2u
MO Center= 6.3D-14, -3.8D-12, -4.5D-17, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 2.813851 1 C s 21 2.813851 2 C s
129 -2.813851 8 C s 147 -2.813851 9 C s
39 -2.185967 3 C s 93 -2.185967 6 C s
111 2.185967 7 C s 165 2.185967 10 C s
44 1.743675 3 C py 98 1.743675 6 C py
Vector 171 Occ=0.000000D+00 E= 1.972445D+00 Symmetry=au
MO Center= -6.9D-13, 7.4D-14, 3.0D-17, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 0.363094 13 H pz 200 -0.363094 14 H pz
205 0.363094 15 H pz 220 -0.363094 18 H pz
49 -0.265886 3 C d 1 103 -0.265886 6 C d 1
121 0.265886 7 C d 1 175 0.265886 10 C d 1
65 -0.255611 4 C d -1 83 0.255611 5 C d -1
Vector 172 Occ=0.000000D+00 E= 1.983099D+00 Symmetry=b3g
MO Center= 6.7D-13, 1.5D-11, 8.4D-17, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.408237 11 H pz 190 0.408237 12 H pz
210 -0.408237 16 H pz 215 -0.408237 17 H pz
11 0.269990 1 C d -1 29 0.269990 2 C d -1
137 0.269990 8 C d -1 155 0.269990 9 C d -1
13 0.220672 1 C d 1 31 -0.220672 2 C d 1
Vector 173 Occ=0.000000D+00 E= 1.985313D+00 Symmetry=b1u
MO Center= -1.2D-13, -1.5D-11, -3.9D-20, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.395413 11 H pz 190 0.395413 12 H pz
210 0.395413 16 H pz 215 0.395413 17 H pz
11 0.288408 1 C d -1 29 0.288408 2 C d -1
137 -0.288408 8 C d -1 155 -0.288408 9 C d -1
195 0.225513 13 H pz 200 0.225513 14 H pz
Vector 174 Occ=0.000000D+00 E= 1.994588D+00 Symmetry=ag
MO Center= 1.4D-13, 1.0D-13, 2.2D-17, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 4.647951 4 C s 75 4.647951 5 C s
69 -3.047189 4 C s 87 -3.047189 5 C s
61 -2.623564 4 C px 79 2.623564 5 C px
51 2.239660 3 C s 105 2.239660 6 C s
123 2.239660 7 C s 177 2.239660 10 C s
Vector 175 Occ=0.000000D+00 E= 2.002063D+00 Symmetry=b3u
MO Center= 1.5D-12, -1.4D-12, 2.6D-17, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 7.683666 1 C s 33 -7.683666 2 C s
69 7.712887 4 C s 87 -7.712887 5 C s
141 7.683666 8 C s 159 -7.683666 9 C s
57 -3.345239 4 C s 75 3.345239 5 C s
17 2.889353 1 C py 35 -2.889353 2 C py
Vector 176 Occ=0.000000D+00 E= 2.058133D+00 Symmetry=ag
MO Center= -2.6D-12, -9.5D-12, 1.5D-18, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 9.857294 4 C s 87 9.857294 5 C s
51 -8.097158 3 C s 105 -8.097158 6 C s
123 -8.097158 7 C s 177 -8.097158 10 C s
15 3.162150 1 C s 33 3.162150 2 C s
141 3.162150 8 C s 159 3.162150 9 C s
Vector 177 Occ=0.000000D+00 E= 2.077848D+00 Symmetry=b2g
MO Center= -2.6D-14, -7.8D-14, -1.9D-17, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.939495 4 C pz 90 -0.939495 5 C pz
49 -0.387212 3 C d 1 103 -0.387212 6 C d 1
121 -0.387212 7 C d 1 175 -0.387212 10 C d 1
195 0.350675 13 H pz 200 -0.350675 14 H pz
205 -0.350675 15 H pz 220 0.350675 18 H pz
Vector 178 Occ=0.000000D+00 E= 2.114568D+00 Symmetry=b2u
MO Center= 3.7D-12, 8.7D-12, 6.4D-19, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.991822 3 C s 105 10.991822 6 C s
123 -10.991822 7 C s 177 -10.991822 10 C s
15 -5.681071 1 C s 33 -5.681071 2 C s
141 5.681071 8 C s 159 5.681071 9 C s
71 4.451633 4 C py 89 4.451633 5 C py
Vector 179 Occ=0.000000D+00 E= 2.150825D+00 Symmetry=b1g
MO Center= -2.9D-12, 3.9D-13, 5.2D-17, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 5.960791 4 C py 80 -5.960791 5 C py
71 4.778940 4 C py 89 -4.778940 5 C py
44 3.472656 3 C py 51 3.464913 3 C s
98 -3.472656 6 C py 105 -3.464913 6 C s
116 -3.472656 7 C py 123 3.464913 7 C s
Vector 180 Occ=0.000000D+00 E= 2.178303D+00 Symmetry=b3u
MO Center= 1.1D-12, -1.5D-13, 2.0D-18, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 16.633425 4 C px 88 16.633425 5 C px
53 9.102947 3 C py 107 -9.102947 6 C py
125 9.102947 7 C py 179 -9.102947 10 C py
16 -8.679944 1 C px 34 -8.679944 2 C px
142 -8.679944 8 C px 160 -8.679944 9 C px
Vector 181 Occ=0.000000D+00 E= 2.187285D+00 Symmetry=b1g
MO Center= 6.2D-12, -4.8D-13, 3.2D-17, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.049006 3 C py 107 -6.049006 6 C py
125 -6.049006 7 C py 179 6.049006 10 C py
16 -4.463080 1 C px 34 -4.463080 2 C px
142 4.463080 8 C px 160 4.463080 9 C px
71 2.389472 4 C py 89 -2.389472 5 C py
Vector 182 Occ=0.000000D+00 E= 2.188274D+00 Symmetry=b2u
MO Center= -6.8D-12, 2.1D-13, 3.9D-17, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.553728 3 C s 105 5.553728 6 C s
123 -5.553728 7 C s 177 -5.553728 10 C s
15 -3.533023 1 C s 33 -3.533023 2 C s
141 3.533023 8 C s 159 3.533023 9 C s
52 2.362965 3 C px 106 -2.362965 6 C px
Vector 183 Occ=0.000000D+00 E= 2.204312D+00 Symmetry=ag
MO Center= 1.6D-12, -2.3D-13, 9.9D-15, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 4.275807 4 C s 75 4.275807 5 C s
3 -1.786368 1 C s 21 -1.786368 2 C s
44 -1.784965 3 C py 98 -1.784965 6 C py
116 1.784965 7 C py 129 -1.786368 8 C s
147 -1.786368 9 C s 170 1.784965 10 C py
Vector 184 Occ=0.000000D+00 E= 2.204388D+00 Symmetry=b1u
MO Center= 9.7D-14, 6.2D-14, -9.9D-15, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.354264 3 C d 1 103 -0.354264 6 C d 1
121 -0.354264 7 C d 1 175 0.354264 10 C d 1
47 -0.321129 3 C d -1 101 -0.321129 6 C d -1
119 0.321129 7 C d -1 173 0.321129 10 C d -1
195 -0.251728 13 H pz 200 -0.251728 14 H pz
Vector 185 Occ=0.000000D+00 E= 2.205167D+00 Symmetry=b3u
MO Center= -1.5D-12, 1.7D-12, 1.3D-16, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.839937 4 C s 75 -2.839937 5 C s
61 2.454328 4 C px 79 2.454328 5 C px
3 -2.173800 1 C s 21 2.173800 2 C s
129 -2.173800 8 C s 147 2.173800 9 C s
69 -2.154375 4 C s 87 2.154375 5 C s
Vector 186 Occ=0.000000D+00 E= 2.263345D+00 Symmetry=b1g
MO Center= 5.9D-12, -4.9D-13, -1.3D-17, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 12.212781 4 C py 89 -12.212781 5 C py
53 8.298768 3 C py 107 -8.298768 6 C py
125 -8.298768 7 C py 179 8.298768 10 C py
16 -7.272745 1 C px 34 -7.272745 2 C px
142 7.272745 8 C px 160 7.272745 9 C px
Vector 187 Occ=0.000000D+00 E= 2.270314D+00 Symmetry=b2u
MO Center= -6.1D-12, 2.9D-13, 9.6D-19, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.648313 3 C s 105 2.648313 6 C s
123 -2.648313 7 C s 177 -2.648313 10 C s
62 2.224315 4 C py 80 2.224315 5 C py
3 2.162629 1 C s 21 2.162629 2 C s
129 -2.162629 8 C s 147 -2.162629 9 C s
Vector 188 Occ=0.000000D+00 E= 2.279614D+00 Symmetry=b2g
MO Center= -1.9D-14, 1.4D-13, -1.0D-16, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.647432 4 C d 1 85 0.647432 5 C d 1
72 0.548839 4 C pz 90 -0.548839 5 C pz
13 0.287324 1 C d 1 31 0.287324 2 C d 1
139 0.287324 8 C d 1 157 0.287324 9 C d 1
11 -0.247354 1 C d -1 29 0.247354 2 C d -1
Vector 189 Occ=0.000000D+00 E= 2.320102D+00 Symmetry=b3g
MO Center= -1.9D-14, 4.8D-13, 7.1D-17, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.441742 3 C d -1 101 0.441742 6 C d -1
119 0.441742 7 C d -1 173 0.441742 10 C d -1
11 0.335681 1 C d -1 29 0.335681 2 C d -1
137 0.335681 8 C d -1 155 0.335681 9 C d -1
65 0.259761 4 C d -1 83 0.259761 5 C d -1
Vector 190 Occ=0.000000D+00 E= 2.323574D+00 Symmetry=au
MO Center= -4.1D-14, 6.8D-15, 7.4D-17, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.470735 1 C d 1 31 0.470735 2 C d 1
139 -0.470735 8 C d 1 157 -0.470735 9 C d 1
65 -0.395670 4 C d -1 83 0.395670 5 C d -1
185 0.195269 11 H pz 190 -0.195269 12 H pz
210 -0.195269 16 H pz 215 0.195269 17 H pz
Vector 191 Occ=0.000000D+00 E= 2.385001D+00 Symmetry=b3u
MO Center= -1.3D-12, -3.1D-12, -3.1D-18, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 7.699343 4 C s 87 -7.699343 5 C s
15 7.446460 1 C s 33 -7.446460 2 C s
141 7.446460 8 C s 159 -7.446460 9 C s
61 6.969791 4 C px 79 6.969791 5 C px
39 3.773335 3 C s 93 -3.773335 6 C s
Vector 192 Occ=0.000000D+00 E= 2.393752D+00 Symmetry=b1u
MO Center= -5.5D-14, -3.7D-13, -1.8D-16, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.379829 3 C d -1 101 0.379829 6 C d -1
119 -0.379829 7 C d -1 173 -0.379829 10 C d -1
11 0.347095 1 C d -1 29 0.347095 2 C d -1
137 -0.347095 8 C d -1 155 -0.347095 9 C d -1
49 0.294344 3 C d 1 103 -0.294344 6 C d 1
Vector 193 Occ=0.000000D+00 E= 2.414646D+00 Symmetry=b1g
MO Center= 5.9D-14, 3.9D-12, -3.3D-19, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.581393 3 C py 107 -2.581393 6 C py
125 -2.581393 7 C py 179 2.581393 10 C py
71 2.104922 4 C py 89 -2.104922 5 C py
16 -1.430635 1 C px 34 -1.430635 2 C px
142 1.430635 8 C px 160 1.430635 9 C px
Vector 194 Occ=0.000000D+00 E= 2.426441D+00 Symmetry=ag
MO Center= 9.7D-13, -6.0D-14, 1.8D-16, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -4.268191 4 C s 87 -4.268191 5 C s
51 3.888491 3 C s 105 3.888491 6 C s
123 3.888491 7 C s 177 3.888491 10 C s
57 -2.576880 4 C s 75 -2.576880 5 C s
15 -1.752498 1 C s 33 -1.752498 2 C s
Vector 195 Occ=0.000000D+00 E= 2.428986D+00 Symmetry=b3g
MO Center= -6.2D-14, -2.1D-13, 3.3D-17, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.459247 4 C d -1 83 -0.459247 5 C d -1
49 0.436464 3 C d 1 103 -0.436464 6 C d 1
121 0.436464 7 C d 1 175 -0.436464 10 C d 1
195 -0.228872 13 H pz 200 -0.228872 14 H pz
205 0.228872 15 H pz 220 0.228872 18 H pz
Vector 196 Occ=0.000000D+00 E= 2.480633D+00 Symmetry=b2g
MO Center= 6.9D-14, 1.4D-13, -1.7D-17, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.427837 1 C d 1 31 0.427837 2 C d 1
139 0.427837 8 C d 1 157 0.427837 9 C d 1
72 0.420029 4 C pz 90 -0.420029 5 C pz
11 0.310484 1 C d -1 29 -0.310484 2 C d -1
137 -0.310484 8 C d -1 155 0.310484 9 C d -1
Vector 197 Occ=0.000000D+00 E= 2.532645D+00 Symmetry=au
MO Center= 1.2D-13, -7.6D-14, -1.0D-16, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.468257 1 C d -1 29 -0.468257 2 C d -1
137 0.468257 8 C d -1 155 -0.468257 9 C d -1
49 -0.302551 3 C d 1 103 -0.302551 6 C d 1
121 0.302551 7 C d 1 175 0.302551 10 C d 1
47 -0.260267 3 C d -1 101 0.260267 6 C d -1
Vector 198 Occ=0.000000D+00 E= 2.575450D+00 Symmetry=b3u
MO Center= 3.7D-13, -4.4D-14, 1.1D-17, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 7.986196 4 C s 75 -7.986196 5 C s
15 -5.620154 1 C s 33 5.620154 2 C s
141 -5.620154 8 C s 159 5.620154 9 C s
69 -4.554490 4 C s 87 4.554490 5 C s
61 3.581735 4 C px 79 3.581735 5 C px
Vector 199 Occ=0.000000D+00 E= 2.631753D+00 Symmetry=b2u
MO Center= -1.2D-16, 4.5D-13, -9.4D-18, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.475215 3 C s 93 3.475215 6 C s
111 -3.475215 7 C s 165 -3.475215 10 C s
51 -2.220489 3 C s 105 -2.220489 6 C s
123 2.220489 7 C s 177 2.220489 10 C s
62 1.967785 4 C py 80 1.967785 5 C py
Vector 200 Occ=0.000000D+00 E= 2.644111D+00 Symmetry=b1g
MO Center= 6.6D-13, -3.8D-13, 3.0D-17, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 3.182471 1 C s 21 -3.182471 2 C s
129 -3.182471 8 C s 147 3.182471 9 C s
71 1.930247 4 C py 89 -1.930247 5 C py
15 -1.900828 1 C s 33 1.900828 2 C s
141 1.900828 8 C s 159 -1.900828 9 C s
Vector 201 Occ=0.000000D+00 E= 2.659197D+00 Symmetry=au
MO Center= 4.7D-14, 4.2D-14, 1.2D-16, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.523954 4 C d -1 83 -0.523954 5 C d -1
13 0.346891 1 C d 1 31 0.346891 2 C d 1
139 -0.346891 8 C d 1 157 -0.346891 9 C d 1
47 0.323935 3 C d -1 101 -0.323935 6 C d -1
119 -0.323935 7 C d -1 173 0.323935 10 C d -1
Vector 202 Occ=0.000000D+00 E= 2.679985D+00 Symmetry=ag
MO Center= 3.1D-14, -3.7D-13, -3.2D-18, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 3.912934 4 C s 75 3.912934 5 C s
39 -3.343828 3 C s 93 -3.343828 6 C s
111 -3.343828 7 C s 165 -3.343828 10 C s
51 1.601812 3 C s 105 1.601812 6 C s
123 1.601812 7 C s 177 1.601812 10 C s
Vector 203 Occ=0.000000D+00 E= 2.695268D+00 Symmetry=b2g
MO Center= 5.7D-14, -3.1D-13, 9.7D-17, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.518348 4 C d 1 85 0.518348 5 C d 1
47 -0.382728 3 C d -1 101 0.382728 6 C d -1
119 -0.382728 7 C d -1 173 0.382728 10 C d -1
11 0.289851 1 C d -1 29 -0.289851 2 C d -1
137 -0.289851 8 C d -1 155 0.289851 9 C d -1
Vector 204 Occ=0.000000D+00 E= 2.759590D+00 Symmetry=b2u
MO Center= -4.7D-13, 2.7D-14, 2.1D-18, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.384362 3 C s 105 3.384362 6 C s
123 -3.384362 7 C s 177 -3.384362 10 C s
71 1.354527 4 C py 89 1.354527 5 C py
52 1.175263 3 C px 106 -1.175263 6 C px
124 1.175263 7 C px 178 -1.175263 10 C px
Vector 205 Occ=0.000000D+00 E= 2.784669D+00 Symmetry=ag
MO Center= -1.3D-12, 1.9D-12, -8.6D-18, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.665750 4 C s 87 1.665750 5 C s
51 -1.326451 3 C s 105 -1.326451 6 C s
123 -1.326451 7 C s 177 -1.326451 10 C s
3 -0.817501 1 C s 21 -0.817501 2 C s
129 -0.817501 8 C s 147 -0.817501 9 C s
Vector 206 Occ=0.000000D+00 E= 2.801614D+00 Symmetry=b2u
MO Center= 5.9D-14, -2.1D-12, -7.8D-18, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.454186 4 C py 89 1.454186 5 C py
15 1.177847 1 C s 33 1.177847 2 C s
141 -1.177847 8 C s 159 -1.177847 9 C s
182 0.823843 11 H s 187 0.823843 12 H s
207 -0.823843 16 H s 212 -0.823843 17 H s
Vector 207 Occ=0.000000D+00 E= 2.812497D+00 Symmetry=b3u
MO Center= 1.1D-12, 2.5D-13, -1.5D-17, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.869259 4 C px 79 2.869259 5 C px
15 -1.615667 1 C s 33 1.615667 2 C s
141 -1.615667 8 C s 159 1.615667 9 C s
3 1.308064 1 C s 21 -1.308064 2 C s
129 1.308064 8 C s 147 -1.308064 9 C s
Vector 208 Occ=0.000000D+00 E= 2.828753D+00 Symmetry=b1g
MO Center= -6.7D-14, 1.4D-14, 5.8D-18, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.418195 3 C py 107 -4.418195 6 C py
125 -4.418195 7 C py 179 4.418195 10 C py
16 -3.546264 1 C px 34 -3.546264 2 C px
142 3.546264 8 C px 160 3.546264 9 C px
71 3.476764 4 C py 89 -3.476764 5 C py
Vector 209 Occ=0.000000D+00 E= 2.915016D+00 Symmetry=b3u
MO Center= 1.9D-12, -3.1D-13, 6.6D-18, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 6.055904 4 C s 75 -6.055904 5 C s
39 -4.628538 3 C s 93 4.628538 6 C s
111 4.628538 7 C s 165 -4.628538 10 C s
3 -4.065084 1 C s 21 4.065084 2 C s
129 -4.065084 8 C s 147 4.065084 9 C s
Vector 210 Occ=0.000000D+00 E= 2.923527D+00 Symmetry=ag
MO Center= -2.0D-12, 1.2D-13, -1.6D-18, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.783170 1 C s 33 1.783170 2 C s
141 1.783170 8 C s 159 1.783170 9 C s
51 -1.386930 3 C s 105 -1.386930 6 C s
123 -1.386930 7 C s 177 -1.386930 10 C s
70 0.787508 4 C px 88 -0.787508 5 C px
Vector 211 Occ=0.000000D+00 E= 2.951296D+00 Symmetry=b3u
MO Center= -4.2D-14, 9.8D-14, -2.4D-18, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 4.641990 1 C s 33 -4.641990 2 C s
141 4.641990 8 C s 159 -4.641990 9 C s
61 4.484091 4 C px 79 4.484091 5 C px
69 3.578560 4 C s 87 -3.578560 5 C s
57 3.413818 4 C s 75 -3.413818 5 C s
Vector 212 Occ=0.000000D+00 E= 3.015504D+00 Symmetry=b1g
MO Center= -9.7D-14, 1.3D-13, 2.4D-18, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.312664 4 C py 80 -2.312664 5 C py
53 -2.049631 3 C py 107 2.049631 6 C py
125 2.049631 7 C py 179 -2.049631 10 C py
39 1.724055 3 C s 93 -1.724055 6 C s
111 1.724055 7 C s 165 -1.724055 10 C s
Vector 213 Occ=0.000000D+00 E= 3.107352D+00 Symmetry=b1g
MO Center= -5.9D-14, -1.5D-14, 2.1D-18, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.259961 1 C px 34 1.259961 2 C px
142 -1.259961 8 C px 160 -1.259961 9 C px
53 -1.246315 3 C py 107 1.246315 6 C py
125 1.246315 7 C py 179 -1.246315 10 C py
51 0.929404 3 C s 105 -0.929404 6 C s
Vector 214 Occ=0.000000D+00 E= 3.146457D+00 Symmetry=b2u
MO Center= 8.3D-14, -7.2D-14, -2.4D-18, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.983406 3 C s 105 3.983406 6 C s
123 -3.983406 7 C s 177 -3.983406 10 C s
15 -2.380630 1 C s 33 -2.380630 2 C s
141 2.380630 8 C s 159 2.380630 9 C s
52 1.528229 3 C px 106 -1.528229 6 C px
Vector 215 Occ=0.000000D+00 E= 3.171949D+00 Symmetry=ag
MO Center= -2.6D-14, 1.2D-14, -9.8D-19, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -2.554732 4 C s 87 -2.554732 5 C s
51 2.448967 3 C s 105 2.448967 6 C s
123 2.448967 7 C s 177 2.448967 10 C s
15 -1.174237 1 C s 33 -1.174237 2 C s
141 -1.174237 8 C s 159 -1.174237 9 C s
Vector 216 Occ=0.000000D+00 E= 3.265956D+00 Symmetry=b3u
MO Center= 4.7D-14, -1.9D-13, -6.1D-19, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.612361 1 C s 33 -2.612361 2 C s
141 2.612361 8 C s 159 -2.612361 9 C s
69 2.365382 4 C s 87 -2.365382 5 C s
61 -1.583686 4 C px 79 -1.583686 5 C px
57 -1.204382 4 C s 75 1.204382 5 C s
Vector 217 Occ=0.000000D+00 E= 3.557309D+00 Symmetry=b3u
MO Center= 8.0D-14, -9.5D-14, 1.3D-18, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 -2.442024 4 C s 75 2.442024 5 C s
15 2.395993 1 C s 33 -2.395993 2 C s
141 2.395993 8 C s 159 -2.395993 9 C s
69 2.349464 4 C s 87 -2.349464 5 C s
3 1.382213 1 C s 21 -1.382213 2 C s
Vector 218 Occ=0.000000D+00 E= 3.674828D+00 Symmetry=b1g
MO Center= 3.0D-15, 1.4D-13, 8.1D-19, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.178093 3 C s 93 -2.178093 6 C s
111 2.178093 7 C s 165 -2.178093 10 C s
3 1.982873 1 C s 21 -1.982873 2 C s
129 -1.982873 8 C s 147 1.982873 9 C s
62 1.879483 4 C py 80 -1.879483 5 C py
center of mass
--------------
x = 0.00000000 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
1465.174109462269 0.000000000000 0.000000000000
0.000000000000 578.568019308844 0.000000000000
0.000000000000 0.000000000000 2043.742128771113
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -34.000000 -34.000000 68.000000
1 1 0 0 -0.000000 -0.000000 -0.000000 -0.000000
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 2 0 0 -38.487902 -191.432706 -191.432706 344.377510
2 1 1 0 0.000000 0.000000 0.000000 -0.000000
2 1 0 1 0.000000 0.000000 0.000000 0.000000
2 0 2 0 -38.313642 -431.366038 -431.366038 824.418435
2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 0 2 -48.300634 -24.150317 -24.150317 0.000000
Line search:
step= 1.00 grad=-5.8D-06 hess= 2.0D-06 energy= -385.445328 mode=accept
new step= 1.00 predicted energy= -385.445328
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 3
--------
Geometry "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 0.70933911 -2.43107837 0.00000000
2 C 6.0000 -0.70933911 -2.43107837 0.00000000
3 C 6.0000 -1.40189029 -1.24466965 0.00000000
4 C 6.0000 -0.71260568 0.00000000 0.00000000
5 C 6.0000 0.71260568 0.00000000 0.00000000
6 C 6.0000 1.40189029 -1.24466965 0.00000000
7 C 6.0000 1.40189029 1.24466965 0.00000000
8 C 6.0000 0.70933911 2.43107837 0.00000000
9 C 6.0000 -0.70933911 2.43107837 0.00000000
10 C 6.0000 -1.40189029 1.24466965 0.00000000
11 H 1.0000 1.24762563 -3.37968290 0.00000000
12 H 1.0000 -1.24762563 -3.37968290 0.00000000
13 H 1.0000 -2.49362071 -1.23969883 0.00000000
14 H 1.0000 2.49362071 -1.23969883 0.00000000
15 H 1.0000 2.49362071 1.23969883 0.00000000
16 H 1.0000 1.24762563 3.37968290 0.00000000
17 H 1.0000 -1.24762563 3.37968290 0.00000000
18 H 1.0000 -2.49362071 1.23969883 0.00000000
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 457.3509384167
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 0.0000000000
Symmetry information
--------------------
Group name D2h
Group number 26
Group order 8
No. of unique centers 5
Symmetry unique atoms
1 3 4 11 13
NWChem DFT Module
-----------------
naphthalene in ma-SVP basis set
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C ma-svp 8 18 4s3p1d
H ma-svp 3 5 2s1p
Symmetry analysis of basis
--------------------------
ag 43
au 13
b1g 38
b1u 16
b2g 16
b2u 38
b3g 13
b3u 43
The DFT is already converged
Total DFT energy = -385.445328173379
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 18
No. of electrons : 68
Alpha electrons : 34
Beta electrons : 34
Charge : 0
Spin multiplicity: 1
Use of symmetry is: on ; symmetry adaption is: on
Maximum number of iterations: 50
AO basis - number of functions: 220
number of shells: 104
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 237
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters 50 iters 50 iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
naphthalene in ma-SVP basis set
charge = 0.00
wavefunction = closed shell
Using symmetry
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 1.340457 -4.594072 0.000000 0.000213 0.000137 0.000000
2 C -1.340457 -4.594072 0.000000 -0.000213 0.000137 0.000000
3 C -2.649189 -2.352085 0.000000 0.000038 -0.000161 0.000000
4 C -1.346629 0.000000 0.000000 0.000187 0.000000 0.000000
5 C 1.346629 0.000000 0.000000 -0.000187 0.000000 -0.000000
6 C 2.649189 -2.352085 0.000000 -0.000038 -0.000161 0.000000
7 C 2.649189 2.352085 0.000000 -0.000038 0.000161 0.000000
8 C 1.340457 4.594072 0.000000 0.000213 -0.000137 0.000000
9 C -1.340457 4.594072 0.000000 -0.000213 -0.000137 0.000000
10 C -2.649189 2.352085 0.000000 0.000038 0.000161 0.000000
11 H 2.357671 -6.386675 0.000000 -0.000083 -0.000052 0.000000
12 H -2.357671 -6.386675 0.000000 0.000083 -0.000052 0.000000
13 H -4.712260 -2.342691 0.000000 -0.000008 0.000049 0.000000
14 H 4.712260 -2.342691 0.000000 0.000008 0.000049 0.000000
15 H 4.712260 2.342691 0.000000 0.000008 -0.000049 0.000000
16 H 2.357671 6.386675 0.000000 -0.000083 0.000052 0.000000
17 H -2.357671 6.386675 0.000000 0.000083 0.000052 0.000000
18 H -4.712260 2.342691 0.000000 -0.000008 -0.000049 0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 1.72 |
----------------------------------------
| WALL | 0.00 | 1.72 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -385.44532817 -3.8D-06 0.00012 0.00003 0.00078 0.00207 33.4
ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.41868 0.00007
2 Stretch 1 6 1.37375 -0.00011
3 Stretch 1 11 1.09069 0.00000
4 Stretch 2 3 1.37375 -0.00011
5 Stretch 2 12 1.09069 0.00000
6 Stretch 3 4 1.42278 0.00004
7 Stretch 3 13 1.09174 0.00001
8 Stretch 4 5 1.42521 -0.00012
9 Stretch 4 10 1.42278 0.00004
10 Stretch 5 6 1.42278 0.00004
11 Stretch 5 7 1.42278 0.00004
12 Stretch 6 14 1.09174 0.00001
13 Stretch 7 8 1.37375 -0.00011
14 Stretch 7 15 1.09174 0.00001
15 Stretch 8 9 1.41868 0.00007
16 Stretch 8 16 1.09069 0.00000
17 Stretch 9 10 1.37375 -0.00011
18 Stretch 9 17 1.09069 0.00000
19 Stretch 10 18 1.09174 0.00001
20 Bend 1 2 3 120.27371 -0.00000
21 Bend 1 2 12 119.57278 -0.00005
22 Bend 1 6 5 120.74908 -0.00001
23 Bend 1 6 14 120.53458 0.00003
24 Bend 2 1 6 120.27371 -0.00000
25 Bend 2 1 11 119.57278 -0.00005
26 Bend 2 3 4 120.74908 -0.00001
27 Bend 2 3 13 120.53458 0.00003
28 Bend 3 2 12 120.15351 0.00005
29 Bend 3 4 5 118.97721 0.00001
30 Bend 3 4 10 122.04558 -0.00003
31 Bend 4 3 13 118.71634 -0.00002
32 Bend 4 5 6 118.97721 0.00001
33 Bend 4 5 7 118.97721 0.00001
34 Bend 4 10 9 120.74908 -0.00001
35 Bend 4 10 18 118.71634 -0.00002
36 Bend 5 4 10 118.97721 0.00001
37 Bend 5 6 14 118.71634 -0.00002
38 Bend 5 7 8 120.74908 -0.00001
39 Bend 5 7 15 118.71634 -0.00002
40 Bend 6 1 11 120.15351 0.00005
41 Bend 6 5 7 122.04558 -0.00003
42 Bend 7 8 9 120.27371 -0.00000
43 Bend 7 8 16 120.15351 0.00005
44 Bend 8 7 15 120.53458 0.00003
45 Bend 8 9 10 120.27371 -0.00000
46 Bend 8 9 17 119.57278 -0.00005
47 Bend 9 8 16 119.57278 -0.00005
48 Bend 9 10 18 120.53458 0.00003
49 Bend 10 9 17 120.15351 0.00005
50 Torsion 1 2 3 4 0.00000 -0.00000
51 Torsion 1 2 3 13 180.00000 0.00000
52 Torsion 1 6 5 4 0.00000 0.00000
53 Torsion 1 6 5 7 180.00000 -0.00000
54 Torsion 2 1 6 5 0.00000 0.00000
55 Torsion 2 1 6 14 180.00000 -0.00000
56 Torsion 2 3 4 5 0.00000 0.00000
57 Torsion 2 3 4 10 180.00000 0.00000
58 Torsion 3 2 1 6 0.00000 -0.00000
59 Torsion 3 2 1 11 180.00000 -0.00000
60 Torsion 3 4 5 6 0.00000 -0.00000
61 Torsion 3 4 5 7 180.00000 0.00000
62 Torsion 3 4 10 9 180.00000 -0.00000
63 Torsion 3 4 10 18 0.00000 -0.00000
64 Torsion 4 3 2 12 180.00000 -0.00000
65 Torsion 4 5 6 14 180.00000 0.00000
66 Torsion 4 5 7 8 0.00000 -0.00000
67 Torsion 4 5 7 15 180.00000 -0.00000
68 Torsion 4 10 9 8 0.00000 0.00000
69 Torsion 4 10 9 17 180.00000 0.00000
70 Torsion 5 4 3 13 180.00000 -0.00000
71 Torsion 5 4 10 9 0.00000 -0.00000
72 Torsion 5 4 10 18 180.00000 0.00000
73 Torsion 5 6 1 11 180.00000 0.00000
74 Torsion 5 7 8 9 0.00000 -0.00000
75 Torsion 5 7 8 16 180.00000 -0.00000
76 Torsion 6 1 2 12 180.00000 0.00000
77 Torsion 6 5 4 10 180.00000 -0.00000
78 Torsion 6 5 7 8 180.00000 0.00000
79 Torsion 6 5 7 15 0.00000 0.00000
80 Torsion 7 5 4 10 -0.00000 0.00000
81 Torsion 7 5 6 14 0.00000 -0.00000
82 Torsion 7 8 9 10 0.00000 0.00000
83 Torsion 7 8 9 17 180.00000 -0.00000
84 Torsion 8 9 10 18 180.00000 -0.00000
85 Torsion 9 8 7 15 180.00000 0.00000
86 Torsion 10 4 3 13 0.00000 0.00000
87 Torsion 10 9 8 16 180.00000 0.00000
88 Torsion 11 1 2 12 0.00000 -0.00000
89 Torsion 11 1 6 14 0.00000 -0.00000
90 Torsion 12 2 3 13 0.00000 0.00000
91 Torsion 15 7 8 16 0.00000 0.00000
92 Torsion 16 8 9 17 -0.00000 0.00000
93 Torsion 17 9 10 18 0.00000 -0.00000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
naphthalene in ma-SVP basis set
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C ma-svp 8 18 4s3p1d
H ma-svp 3 5 2s1p
Symmetry analysis of basis
--------------------------
ag 43
au 13
b1g 38
b1u 16
b2g 16
b2u 38
b3g 13
b3u 43
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 18
No. of electrons : 68
Alpha electrons : 34
Beta electrons : 34
Charge : 0
Spin multiplicity: 1
Use of symmetry is: on ; symmetry adaption is: on
Maximum number of iterations: 50
AO basis - number of functions: 220
number of shells: 104
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 237
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters 50 iters 50 iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.40765E-06
Largest S eigenvalue : 3.84253E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
2.41D-06 3.84D-06
Loading old vectors from job with title :
naphthalene in ma-SVP basis set
Symmetry analysis of molecular orbitals - initial
-------------------------------------------------
Numbering of irreducible representations:
1 ag 2 au 3 b1g 4 b1u 5 b2g
6 b2u 7 b3g 8 b3u
Orbital symmetries:
1 ag 2 b3u 3 b2u 4 ag 5 b1g
6 b3u 7 b2u 8 ag 9 b1g 10 b3u
11 ag 12 b2u 13 b3u 14 ag 15 b1g
16 b2u 17 b3u 18 ag 19 b2u 20 b1g
21 ag 22 b3u 23 ag 24 b1g 25 b2u
26 b1u 27 b3u 28 b2u 29 b1g 30 b3g
31 ag 32 b2g 33 b1u 34 au 35 b3g
36 b2g 37 ag 38 b2u 39 b3u 40 b1u
41 b1g 42 ag 43 ag 44 b3u
Time after variat. SCF: 33.7
Time prior to 1st pass: 33.7
Grid_pts file = ./dft_napht_masvp.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 11 Max. recs in file = 253312716
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 0.00 242
Stack Space remaining (MW): 26.21 26212740
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -385.4453284766 -8.43D+02 4.88D-05 2.39D-06 34.6
d= 0,ls=0.0,diis 2 -385.4453288463 -3.70D-07 4.91D-06 7.46D-08 35.4
Total DFT energy = -385.445328846270
One electron energy = -1424.315734432040
Coulomb energy = 638.464716493611
Exchange-Corr. energy = -56.942311605817
Nuclear repulsion energy = 457.348000697976
Numeric. integr. density = 67.999984342753
Total iterative time = 1.7s
Occupations of the irreducible representations
----------------------------------------------
irrep alpha beta
-------- -------- --------
ag 9.0 9.0
au 1.0 1.0
b1g 6.0 6.0
b1u 2.0 2.0
b2g 1.0 1.0
b2u 7.0 7.0
b3g 1.0 1.0
b3u 7.0 7.0
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.056958D+01 Symmetry=ag
MO Center= 1.8D-12, 6.2D-15, 2.1D-21, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.697896 4 C s 73 0.697896 5 C s
69 -0.120853 4 C s 87 -0.120853 5 C s
51 0.059439 3 C s 105 0.059439 6 C s
123 0.059439 7 C s 177 0.059439 10 C s
37 0.035078 3 C s 91 0.035078 6 C s
Vector 2 Occ=2.000000D+00 E=-1.056899D+01 Symmetry=b3u
MO Center= -1.8D-12, 1.2D-14, 1.7D-21, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.697183 4 C s 73 -0.697183 5 C s
70 -0.056204 4 C px 88 -0.056204 5 C px
37 0.039113 3 C s 91 -0.039113 6 C s
109 -0.039113 7 C s 163 0.039113 10 C s
56 0.032400 4 C s 74 -0.032400 5 C s
Vector 3 Occ=2.000000D+00 E=-1.056411D+01 Symmetry=b2u
MO Center= -9.1D-12, 1.6D-10, -8.1D-19, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.394553 3 C s 91 0.394553 6 C s
109 -0.394553 7 C s 163 -0.394553 10 C s
1 0.298449 1 C s 19 0.298449 2 C s
127 -0.298449 8 C s 145 -0.298449 9 C s
51 -0.063722 3 C s 105 -0.063722 6 C s
Vector 4 Occ=2.000000D+00 E=-1.056406D+01 Symmetry=ag
MO Center= -4.3D-11, -1.7D-10, 3.3D-21, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.390502 3 C s 91 0.390502 6 C s
109 0.390502 7 C s 163 0.390502 10 C s
1 0.302470 1 C s 19 0.302470 2 C s
127 0.302470 8 C s 145 0.302470 9 C s
69 -0.086889 4 C s 87 -0.086889 5 C s
Vector 5 Occ=2.000000D+00 E=-1.056400D+01 Symmetry=b1g
MO Center= 1.1D-11, 2.5D-10, -4.5D-18, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.461077 3 C s 91 -0.461077 6 C s
109 0.461077 7 C s 163 -0.461077 10 C s
1 -0.178952 1 C s 19 0.178952 2 C s
127 0.178952 8 C s 145 -0.178952 9 C s
71 -0.083702 4 C py 89 0.083702 5 C py
Vector 6 Occ=2.000000D+00 E=-1.056396D+01 Symmetry=b3u
MO Center= 4.5D-11, -2.5D-10, 2.1D-18, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.459541 3 C s 91 -0.459541 6 C s
109 -0.459541 7 C s 163 0.459541 10 C s
1 -0.178856 1 C s 19 0.178856 2 C s
127 -0.178856 8 C s 145 0.178856 9 C s
55 -0.053849 4 C s 73 0.053849 5 C s
Vector 7 Occ=2.000000D+00 E=-1.056324D+01 Symmetry=b2u
MO Center= -3.5D-12, 4.7D-10, 9.7D-18, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.394530 1 C s 19 0.394530 2 C s
127 -0.394530 8 C s 145 -0.394530 9 C s
37 -0.298266 3 C s 91 -0.298266 6 C s
109 0.298266 7 C s 163 0.298266 10 C s
15 -0.028217 1 C s 33 -0.028217 2 C s
Vector 8 Occ=2.000000D+00 E=-1.056323D+01 Symmetry=ag
MO Center= -6.0D-12, -4.6D-10, 4.5D-21, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.391494 1 C s 19 0.391494 2 C s
127 0.391494 8 C s 145 0.391494 9 C s
37 -0.301586 3 C s 91 -0.301586 6 C s
109 -0.301586 7 C s 163 -0.301586 10 C s
51 0.032710 3 C s 105 0.032710 6 C s
Vector 9 Occ=2.000000D+00 E=-1.056281D+01 Symmetry=b1g
MO Center= 1.6D-12, -4.3D-11, 4.1D-19, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.460970 1 C s 19 -0.460970 2 C s
127 -0.460970 8 C s 145 0.460970 9 C s
37 0.178770 3 C s 91 -0.178770 6 C s
109 0.178770 7 C s 163 -0.178770 10 C s
53 0.080255 3 C py 107 -0.080255 6 C py
Vector 10 Occ=2.000000D+00 E=-1.056279D+01 Symmetry=b3u
MO Center= 4.6D-12, 4.5D-11, -1.3D-17, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.461024 1 C s 19 -0.461024 2 C s
127 0.461024 8 C s 145 -0.461024 9 C s
37 0.178476 3 C s 91 -0.178476 6 C s
109 -0.178476 7 C s 163 0.178476 10 C s
70 -0.085594 4 C px 88 -0.085594 5 C px
Vector 11 Occ=2.000000D+00 E=-9.761535D-01 Symmetry=ag
MO Center= -7.0D-18, 4.4D-17, 1.5D-31, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.255102 4 C s 74 0.255102 5 C s
69 0.189056 4 C s 87 0.189056 5 C s
38 0.162479 3 C s 92 0.162479 6 C s
110 0.162479 7 C s 164 0.162479 10 C s
2 0.134040 1 C s 20 0.134040 2 C s
Vector 12 Occ=2.000000D+00 E=-9.189262D-01 Symmetry=b2u
MO Center= -7.2D-15, 1.6D-14, -1.9D-16, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.225081 1 C s 20 0.225081 2 C s
128 -0.225081 8 C s 146 -0.225081 9 C s
38 0.158685 3 C s 92 0.158685 6 C s
110 -0.158685 7 C s 164 -0.158685 10 C s
1 -0.116644 1 C s 19 -0.116644 2 C s
Vector 13 Occ=2.000000D+00 E=-8.664818D-01 Symmetry=b3u
MO Center= 3.1D-16, 2.2D-16, 2.9D-30, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.228771 3 C s 92 -0.228771 6 C s
110 -0.228771 7 C s 164 0.228771 10 C s
56 0.201116 4 C s 74 -0.201116 5 C s
70 -0.157489 4 C px 88 -0.157489 5 C px
37 -0.116437 3 C s 91 0.116437 6 C s
Vector 14 Occ=2.000000D+00 E=-8.312193D-01 Symmetry=ag
MO Center= 4.5D-15, -1.5D-14, -1.0D-17, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -0.245150 4 C s 74 -0.245150 5 C s
2 0.230290 1 C s 20 0.230290 2 C s
128 0.230290 8 C s 146 0.230290 9 C s
55 0.120097 4 C s 73 0.120097 5 C s
1 -0.116160 1 C s 19 -0.116160 2 C s
Vector 15 Occ=2.000000D+00 E=-8.079376D-01 Symmetry=b1g
MO Center= 8.9D-15, -5.1D-16, -3.7D-31, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.277691 4 C py 89 -0.277691 5 C py
38 -0.234138 3 C s 92 0.234138 6 C s
110 -0.234138 7 C s 164 0.234138 10 C s
2 0.160340 1 C s 20 -0.160340 2 C s
128 -0.160340 8 C s 146 0.160340 9 C s
Vector 16 Occ=2.000000D+00 E=-7.069704D-01 Symmetry=b2u
MO Center= 9.8D-17, -1.2D-15, 1.3D-32, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -0.186974 3 C s 105 -0.186974 6 C s
123 0.186974 7 C s 177 0.186974 10 C s
38 0.186030 3 C s 92 0.186030 6 C s
110 -0.186030 7 C s 164 -0.186030 10 C s
59 -0.159491 4 C py 77 -0.159491 5 C py
Vector 17 Occ=2.000000D+00 E=-6.923881D-01 Symmetry=b3u
MO Center= 2.9D-16, 1.9D-14, 3.0D-16, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.200103 4 C s 74 -0.200103 5 C s
2 0.187896 1 C s 20 -0.187896 2 C s
128 0.187896 8 C s 146 -0.187896 9 C s
41 0.167642 3 C py 95 -0.167642 6 C py
113 0.167642 7 C py 167 -0.167642 10 C py
Vector 18 Occ=2.000000D+00 E=-6.775480D-01 Symmetry=ag
MO Center= -5.9D-16, -1.9D-17, 9.3D-31, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.198866 4 C px 76 -0.198866 5 C px
38 -0.169109 3 C s 92 -0.169109 6 C s
110 -0.169109 7 C s 164 -0.169109 10 C s
69 -0.149224 4 C s 87 -0.149224 5 C s
56 0.142272 4 C s 74 0.142272 5 C s
Vector 19 Occ=2.000000D+00 E=-5.927178D-01 Symmetry=b2u
MO Center= 8.3D-17, 3.7D-16, -2.8D-31, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.185461 3 C s 105 0.185461 6 C s
123 -0.185461 7 C s 177 -0.185461 10 C s
40 0.154015 3 C px 94 -0.154015 6 C px
112 0.154015 7 C px 166 -0.154015 10 C px
4 -0.146440 1 C px 22 0.146440 2 C px
Vector 20 Occ=2.000000D+00 E=-5.826969D-01 Symmetry=b1g
MO Center= -5.7D-15, -3.4D-14, 1.1D-16, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.341490 3 C s 93 -0.341490 6 C s
111 0.341490 7 C s 165 -0.341490 10 C s
3 0.282357 1 C s 21 -0.282357 2 C s
129 -0.282357 8 C s 147 0.282357 9 C s
62 0.180687 4 C py 80 -0.180687 5 C py
Vector 21 Occ=2.000000D+00 E=-5.695241D-01 Symmetry=ag
MO Center= 1.1D-16, 1.8D-14, 7.1D-16, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.214379 1 C py 23 0.214379 2 C py
131 -0.214379 8 C py 149 -0.214379 9 C py
41 -0.143105 3 C py 95 -0.143105 6 C py
113 0.143105 7 C py 167 0.143105 10 C py
57 -0.142107 4 C s 75 -0.142107 5 C s
Vector 22 Occ=2.000000D+00 E=-5.177067D-01 Symmetry=b3u
MO Center= 1.7D-14, 5.2D-14, 2.1D-17, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.391934 4 C s 75 -0.391934 5 C s
70 0.227493 4 C px 88 0.227493 5 C px
40 0.212380 3 C px 94 0.212380 6 C px
112 0.212380 7 C px 166 0.212380 10 C px
191 -0.205632 13 H s 196 0.205632 14 H s
Vector 23 Occ=2.000000D+00 E=-5.140696D-01 Symmetry=ag
MO Center= -2.0D-14, 4.3D-15, 3.5D-16, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.248307 4 C px 76 -0.248307 5 C px
4 0.224645 1 C px 22 -0.224645 2 C px
130 0.224645 8 C px 148 -0.224645 9 C px
57 0.151500 4 C s 75 0.151500 5 C s
181 0.117348 11 H s 186 0.117348 12 H s
Vector 24 Occ=2.000000D+00 E=-4.874009D-01 Symmetry=b1g
MO Center= 4.0D-13, -4.0D-14, -9.4D-17, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.238315 3 C px 94 0.238315 6 C px
112 -0.238315 7 C px 166 -0.238315 10 C px
71 0.224942 4 C py 89 -0.224942 5 C py
191 -0.193700 13 H s 196 0.193700 14 H s
201 -0.193700 15 H s 216 0.193700 18 H s
Vector 25 Occ=2.000000D+00 E=-4.866695D-01 Symmetry=b2u
MO Center= -4.1D-13, -1.6D-14, -1.2D-29, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 -0.225397 4 C py 77 -0.225397 5 C py
41 0.213034 3 C py 95 0.213034 6 C py
113 0.213034 7 C py 167 0.213034 10 C py
5 -0.191414 1 C py 23 -0.191414 2 C py
131 -0.191414 8 C py 149 -0.191414 9 C py
Vector 26 Occ=2.000000D+00 E=-4.689924D-01 Symmetry=b1u
MO Center= -3.7D-16, 7.3D-15, -2.5D-15, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.242451 4 C pz 78 0.242451 5 C pz
42 0.165224 3 C pz 96 0.165224 6 C pz
114 0.165224 7 C pz 168 0.165224 10 C pz
6 0.135633 1 C pz 24 0.135633 2 C pz
132 0.135633 8 C pz 150 0.135633 9 C pz
Vector 27 Occ=2.000000D+00 E=-4.677244D-01 Symmetry=b3u
MO Center= -6.0D-16, 9.5D-16, -8.3D-29, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.218727 1 C py 23 -0.218727 2 C py
131 -0.218727 8 C py 149 0.218727 9 C py
181 -0.202928 11 H s 186 0.202928 12 H s
206 -0.202928 16 H s 211 0.202928 17 H s
39 -0.197469 3 C s 93 0.197469 6 C s
Vector 28 Occ=2.000000D+00 E=-4.346043D-01 Symmetry=b2u
MO Center= 9.3D-15, 5.5D-15, 2.8D-16, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.242864 1 C px 22 -0.242864 2 C px
130 -0.242864 8 C px 148 0.242864 9 C px
191 -0.149446 13 H s 196 -0.149446 14 H s
201 0.149446 15 H s 216 0.149446 18 H s
40 0.147023 3 C px 94 -0.147023 6 C px
Vector 29 Occ=2.000000D+00 E=-4.012231D-01 Symmetry=b1g
MO Center= 8.2D-15, -3.8D-15, -1.3D-16, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.228737 3 C py 95 -0.228737 6 C py
113 -0.228737 7 C py 167 0.228737 10 C py
59 -0.224698 4 C py 77 0.224698 5 C py
5 0.186884 1 C py 23 -0.186884 2 C py
131 0.186884 8 C py 149 -0.186884 9 C py
Vector 30 Occ=2.000000D+00 E=-3.985531D-01 Symmetry=b3g
MO Center= -6.3D-17, -7.3D-15, -6.8D-17, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.236312 1 C pz 24 0.236312 2 C pz
132 -0.236312 8 C pz 150 -0.236312 9 C pz
42 0.155973 3 C pz 96 0.155973 6 C pz
114 -0.155973 7 C pz 168 -0.155973 10 C pz
9 0.136077 1 C pz 27 0.136077 2 C pz
Vector 31 Occ=2.000000D+00 E=-3.931189D-01 Symmetry=ag
MO Center= 1.1D-15, -1.0D-14, 6.7D-18, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.280095 4 C px 76 -0.280095 5 C px
191 0.170150 13 H s 196 0.170150 14 H s
201 0.170150 15 H s 216 0.170150 18 H s
4 -0.166446 1 C px 22 0.166446 2 C px
40 -0.165948 3 C px 94 0.165948 6 C px
Vector 32 Occ=2.000000D+00 E=-3.499732D-01 Symmetry=b2g
MO Center= 4.3D-16, 1.3D-16, 1.6D-17, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 0.233298 3 C pz 96 -0.233298 6 C pz
114 -0.233298 7 C pz 168 0.233298 10 C pz
60 0.195444 4 C pz 78 -0.195444 5 C pz
45 0.146682 3 C pz 99 -0.146682 6 C pz
117 -0.146682 7 C pz 171 0.146682 10 C pz
Vector 33 Occ=2.000000D+00 E=-3.009994D-01 Symmetry=b1u
MO Center= -5.5D-16, 3.2D-16, -2.1D-16, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.269676 4 C pz 78 0.269676 5 C pz
6 -0.233967 1 C pz 24 -0.233967 2 C pz
132 -0.233967 8 C pz 150 -0.233967 9 C pz
63 0.190647 4 C pz 81 0.190647 5 C pz
9 -0.160712 1 C pz 27 -0.160712 2 C pz
Vector 34 Occ=2.000000D+00 E=-2.718850D-01 Symmetry=au
MO Center= -1.8D-16, -2.2D-16, 9.1D-17, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 0.254799 3 C pz 96 -0.254799 6 C pz
114 0.254799 7 C pz 168 -0.254799 10 C pz
45 0.185939 3 C pz 99 -0.185939 6 C pz
117 0.185939 7 C pz 171 -0.185939 10 C pz
6 -0.168014 1 C pz 24 0.168014 2 C pz
Vector 35 Occ=0.000000D+00 E=-1.985761D-02 Symmetry=b3g
MO Center= 3.1D-16, 5.7D-15, 9.1D-16, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.284792 3 C pz 99 0.284792 6 C pz
117 -0.284792 7 C pz 171 -0.284792 10 C pz
42 0.257085 3 C pz 96 0.257085 6 C pz
114 -0.257085 7 C pz 168 -0.257085 10 C pz
54 0.252984 3 C pz 108 0.252984 6 C pz
Vector 36 Occ=0.000000D+00 E= 7.788554D-03 Symmetry=b2g
MO Center= -1.1D-15, 1.8D-14, -9.1D-16, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.406229 4 C pz 90 -0.406229 5 C pz
18 0.374042 1 C pz 36 -0.374042 2 C pz
144 0.374042 8 C pz 162 -0.374042 9 C pz
63 0.341403 4 C pz 81 -0.341403 5 C pz
9 0.282245 1 C pz 27 -0.282245 2 C pz
Vector 37 Occ=0.000000D+00 E= 1.935091D-02 Symmetry=ag
MO Center= 3.5D-15, -3.1D-15, -1.6D-17, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 8.494942 4 C s 87 8.494942 5 C s
51 -5.143058 3 C s 105 -5.143058 6 C s
123 -5.143058 7 C s 177 -5.143058 10 C s
70 -2.886634 4 C px 88 2.886634 5 C px
53 -1.302461 3 C py 107 -1.302461 6 C py
Vector 38 Occ=0.000000D+00 E= 2.527275D-02 Symmetry=b2u
MO Center= 8.5D-15, -1.4D-13, -2.9D-16, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.188519 1 C s 33 6.188519 2 C s
141 -6.188519 8 C s 159 -6.188519 9 C s
51 -4.489915 3 C s 105 -4.489915 6 C s
123 4.489915 7 C s 177 4.489915 10 C s
53 2.932871 3 C py 107 2.932871 6 C py
Vector 39 Occ=0.000000D+00 E= 2.618339D-02 Symmetry=b3u
MO Center= -1.2D-13, 9.8D-17, -2.8D-16, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.755212 4 C px 88 5.755212 5 C px
51 3.773138 3 C s 105 -3.773138 6 C s
123 -3.773138 7 C s 177 3.773138 10 C s
15 -3.713644 1 C s 33 3.713644 2 C s
141 -3.713644 8 C s 159 3.713644 9 C s
Vector 40 Occ=0.000000D+00 E= 3.774470D-02 Symmetry=b1u
MO Center= -1.4D-15, -6.7D-15, 9.0D-20, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.748390 3 C pz 108 0.748390 6 C pz
126 0.748390 7 C pz 180 0.748390 10 C pz
72 -0.665011 4 C pz 90 -0.665011 5 C pz
63 -0.252736 4 C pz 81 -0.252736 5 C pz
18 -0.245753 1 C pz 36 -0.245753 2 C pz
Vector 41 Occ=0.000000D+00 E= 4.672848D-02 Symmetry=b1g
MO Center= -3.3D-14, -1.2D-13, -5.8D-30, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 9.874497 4 C py 89 -9.874497 5 C py
15 -6.284804 1 C s 33 6.284804 2 C s
141 6.284804 8 C s 159 -6.284804 9 C s
53 4.927268 3 C py 107 -4.927268 6 C py
125 -4.927268 7 C py 179 4.927268 10 C py
Vector 42 Occ=0.000000D+00 E= 4.733674D-02 Symmetry=ag
MO Center= 1.6D-13, 4.8D-13, -4.5D-17, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.659498 3 C s 105 11.659498 6 C s
123 11.659498 7 C s 177 11.659498 10 C s
69 -9.755109 4 C s 87 -9.755109 5 C s
15 -6.808950 1 C s 33 -6.808950 2 C s
141 -6.808950 8 C s 159 -6.808950 9 C s
Vector 43 Occ=0.000000D+00 E= 6.661565D-02 Symmetry=ag
MO Center= 2.1D-12, 1.6D-12, 1.0D-15, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 14.421183 4 C s 87 14.421183 5 C s
51 -7.614558 3 C s 105 -7.614558 6 C s
123 -7.614558 7 C s 177 -7.614558 10 C s
70 -3.040640 4 C px 88 3.040640 5 C px
53 -1.913784 3 C py 107 -1.913784 6 C py
Vector 44 Occ=0.000000D+00 E= 7.809823D-02 Symmetry=b3u
MO Center= -2.9D-12, -3.9D-13, -3.0D-15, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 15.397107 1 C s 33 -15.397107 2 C s
141 15.397107 8 C s 159 -15.397107 9 C s
69 11.717312 4 C s 87 -11.717312 5 C s
70 10.335185 4 C px 88 10.335185 5 C px
51 5.355349 3 C s 105 -5.355349 6 C s
Vector 45 Occ=0.000000D+00 E= 7.836255D-02 Symmetry=b2u
MO Center= -2.8D-13, 1.6D-12, -9.0D-16, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.497362 3 C s 105 17.497362 6 C s
123 -17.497362 7 C s 177 -17.497362 10 C s
15 -7.913789 1 C s 33 -7.913789 2 C s
141 7.913789 8 C s 159 7.913789 9 C s
71 6.478733 4 C py 89 6.478733 5 C py
Vector 46 Occ=0.000000D+00 E= 8.242185D-02 Symmetry=b1u
MO Center= 2.9D-16, 1.9D-15, -2.1D-16, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.308602 1 C pz 36 0.308602 2 C pz
144 0.308602 8 C pz 162 0.308602 9 C pz
54 0.289275 3 C pz 108 0.289275 6 C pz
126 0.289275 7 C pz 180 0.289275 10 C pz
45 -0.252162 3 C pz 99 -0.252162 6 C pz
Vector 47 Occ=0.000000D+00 E= 9.112269D-02 Symmetry=b2g
MO Center= -4.4D-15, -1.1D-16, 2.8D-15, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.167858 4 C pz 90 -4.167858 5 C pz
54 -2.325456 3 C pz 108 2.325456 6 C pz
126 2.325456 7 C pz 180 -2.325456 10 C pz
18 -0.967594 1 C pz 36 0.967594 2 C pz
144 -0.967594 8 C pz 162 0.967594 9 C pz
Vector 48 Occ=0.000000D+00 E= 1.024620D-01 Symmetry=b2u
MO Center= -5.0D-12, 1.9D-12, -3.7D-13, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 7.116561 1 C s 33 7.116561 2 C s
141 -7.116561 8 C s 159 -7.116561 9 C s
71 4.382412 4 C py 89 4.382412 5 C py
53 2.635221 3 C py 107 2.635221 6 C py
125 2.635221 7 C py 179 2.635221 10 C py
Vector 49 Occ=0.000000D+00 E= 1.061335D-01 Symmetry=b3g
MO Center= 9.3D-17, 1.5D-15, 3.7D-13, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.624036 1 C pz 36 0.624036 2 C pz
144 -0.624036 8 C pz 162 -0.624036 9 C pz
9 -0.242549 1 C pz 27 -0.242549 2 C pz
135 0.242549 8 C pz 153 0.242549 9 C pz
54 -0.161388 3 C pz 108 -0.161388 6 C pz
Vector 50 Occ=0.000000D+00 E= 1.144048D-01 Symmetry=au
MO Center= -6.1D-16, -1.7D-14, -9.7D-17, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.736721 1 C pz 36 -1.736721 2 C pz
144 -1.736721 8 C pz 162 1.736721 9 C pz
54 0.703440 3 C pz 108 -0.703440 6 C pz
126 0.703440 7 C pz 180 -0.703440 10 C pz
45 0.256916 3 C pz 99 -0.256916 6 C pz
Vector 51 Occ=0.000000D+00 E= 1.198726D-01 Symmetry=b1g
MO Center= 2.3D-12, -1.6D-12, -3.5D-27, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -10.550897 3 C py 107 10.550897 6 C py
125 10.550897 7 C py 179 -10.550897 10 C py
16 9.637749 1 C px 34 9.637749 2 C px
142 -9.637749 8 C px 160 -9.637749 9 C px
51 5.740891 3 C s 105 -5.740891 6 C s
Vector 52 Occ=0.000000D+00 E= 1.290469D-01 Symmetry=b3u
MO Center= 9.8D-14, 3.7D-12, 6.0D-16, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.093955 3 C s 105 -7.093955 6 C s
123 -7.093955 7 C s 177 7.093955 10 C s
15 -3.814596 1 C s 33 3.814596 2 C s
141 -3.814596 8 C s 159 3.814596 9 C s
69 3.620120 4 C s 87 -3.620120 5 C s
Vector 53 Occ=0.000000D+00 E= 1.340501D-01 Symmetry=ag
MO Center= 3.2D-12, 8.8D-13, 5.7D-18, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 9.145812 4 C s 87 9.145812 5 C s
51 -6.851640 3 C s 105 -6.851640 6 C s
123 -6.851640 7 C s 177 -6.851640 10 C s
52 -2.494142 3 C px 106 2.494142 6 C px
124 2.494142 7 C px 178 -2.494142 10 C px
Vector 54 Occ=0.000000D+00 E= 1.515859D-01 Symmetry=b1u
MO Center= -2.9D-19, 3.1D-15, 5.1D-17, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.772164 1 C pz 36 0.772164 2 C pz
144 0.772164 8 C pz 162 0.772164 9 C pz
54 -0.586130 3 C pz 108 -0.586130 6 C pz
126 -0.586130 7 C pz 180 -0.586130 10 C pz
72 -0.315474 4 C pz 90 -0.315474 5 C pz
Vector 55 Occ=0.000000D+00 E= 1.540948D-01 Symmetry=au
MO Center= 8.0D-16, -1.0D-15, 6.6D-17, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.781673 3 C pz 108 -0.781673 6 C pz
126 0.781673 7 C pz 180 -0.781673 10 C pz
9 0.441584 1 C pz 27 -0.441584 2 C pz
135 -0.441584 8 C pz 153 0.441584 9 C pz
18 -0.413021 1 C pz 36 0.413021 2 C pz
Vector 56 Occ=0.000000D+00 E= 1.605922D-01 Symmetry=ag
MO Center= -7.2D-11, -1.6D-11, 7.1D-17, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.345316 3 C s 105 21.345316 6 C s
123 21.345316 7 C s 177 21.345316 10 C s
15 -16.122557 1 C s 33 -16.122557 2 C s
141 -16.122557 8 C s 159 -16.122557 9 C s
69 -10.819811 4 C s 87 -10.819811 5 C s
Vector 57 Occ=0.000000D+00 E= 1.608587D-01 Symmetry=b1g
MO Center= 2.2D-11, 8.9D-11, 1.0D-17, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 19.504095 4 C py 89 -19.504095 5 C py
15 -15.368062 1 C s 33 15.368062 2 C s
141 15.368062 8 C s 159 -15.368062 9 C s
51 13.236655 3 C s 105 -13.236655 6 C s
123 13.236655 7 C s 177 -13.236655 10 C s
Vector 58 Occ=0.000000D+00 E= 1.689944D-01 Symmetry=b2g
MO Center= -3.7D-15, 1.1D-14, -4.6D-16, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 3.084828 1 C pz 36 -3.084828 2 C pz
144 3.084828 8 C pz 162 -3.084828 9 C pz
72 -2.584614 4 C pz 90 2.584614 5 C pz
54 1.968199 3 C pz 108 -1.968199 6 C pz
126 -1.968199 7 C pz 180 1.968199 10 C pz
Vector 59 Occ=0.000000D+00 E= 1.734431D-01 Symmetry=b1u
MO Center= -2.6D-14, 2.6D-15, -5.2D-17, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.518552 4 C pz 90 2.518552 5 C pz
54 -1.728192 3 C pz 108 -1.728192 6 C pz
126 -1.728192 7 C pz 180 -1.728192 10 C pz
63 -0.476490 4 C pz 81 -0.476490 5 C pz
18 0.440120 1 C pz 36 0.440120 2 C pz
Vector 60 Occ=0.000000D+00 E= 1.750106D-01 Symmetry=b3u
MO Center= -1.6D-12, -1.2D-11, 6.8D-16, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 8.349299 1 C s 33 -8.349299 2 C s
141 8.349299 8 C s 159 -8.349299 9 C s
70 -7.819969 4 C px 88 -7.819969 5 C px
53 -6.715674 3 C py 69 6.687207 4 C s
87 -6.687207 5 C s 107 6.715674 6 C py
Vector 61 Occ=0.000000D+00 E= 1.797791D-01 Symmetry=ag
MO Center= 4.7D-11, 2.5D-11, 2.9D-17, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 36.932644 4 C s 87 36.932644 5 C s
51 -29.049192 3 C s 105 -29.049192 6 C s
123 -29.049192 7 C s 177 -29.049192 10 C s
15 10.082487 1 C s 33 10.082487 2 C s
141 10.082487 8 C s 159 10.082487 9 C s
Vector 62 Occ=0.000000D+00 E= 1.810489D-01 Symmetry=b2u
MO Center= 1.8D-12, 5.1D-11, 4.3D-15, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 3.209857 3 C px 106 -3.209857 6 C px
124 3.209857 7 C px 178 -3.209857 10 C px
16 3.138963 1 C px 34 -3.138963 2 C px
142 -3.138963 8 C px 160 3.138963 9 C px
71 2.804829 4 C py 89 2.804829 5 C py
Vector 63 Occ=0.000000D+00 E= 1.921752D-01 Symmetry=b3g
MO Center= 2.5D-14, 2.5D-16, 6.2D-14, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.128251 3 C pz 108 2.128251 6 C pz
126 -2.128251 7 C pz 180 -2.128251 10 C pz
18 -1.150953 1 C pz 36 -1.150953 2 C pz
144 1.150953 8 C pz 162 1.150953 9 C pz
45 -0.367130 3 C pz 99 -0.367130 6 C pz
Vector 64 Occ=0.000000D+00 E= 1.960892D-01 Symmetry=b3u
MO Center= -1.8D-11, -7.3D-11, -9.6D-17, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 45.762359 1 C s 33 -45.762359 2 C s
141 45.762359 8 C s 159 -45.762359 9 C s
69 35.347429 4 C s 87 -35.347429 5 C s
17 10.101298 1 C py 35 -10.101298 2 C py
143 -10.101298 8 C py 161 10.101298 9 C py
Vector 65 Occ=0.000000D+00 E= 1.962963D-01 Symmetry=b2u
MO Center= -1.1D-11, -4.6D-11, -7.0D-14, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 41.070542 3 C s 105 41.070542 6 C s
123 -41.070542 7 C s 177 -41.070542 10 C s
15 -26.986301 1 C s 33 -26.986301 2 C s
141 26.986301 8 C s 159 26.986301 9 C s
52 10.754823 3 C px 106 -10.754823 6 C px
Vector 66 Occ=0.000000D+00 E= 2.186683D-01 Symmetry=b2u
MO Center= -1.6D-12, -2.0D-11, 4.9D-15, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.302240 3 C s 105 17.302240 6 C s
123 -17.302240 7 C s 177 -17.302240 10 C s
71 5.639490 4 C py 89 5.639490 5 C py
15 -4.372468 1 C s 33 -4.372468 2 C s
53 4.369081 3 C py 107 4.369081 6 C py
Vector 67 Occ=0.000000D+00 E= 2.233347D-01 Symmetry=b3u
MO Center= 3.5D-11, -4.6D-12, 3.6D-17, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 23.073419 1 C s 33 -23.073419 2 C s
141 23.073419 8 C s 159 -23.073419 9 C s
69 22.224607 4 C s 87 -22.224607 5 C s
70 14.976572 4 C px 88 14.976572 5 C px
51 12.345480 3 C s 105 -12.345480 6 C s
Vector 68 Occ=0.000000D+00 E= 2.253403D-01 Symmetry=b1g
MO Center= -3.5D-12, 6.9D-12, 6.0D-27, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 29.938587 4 C py 89 -29.938587 5 C py
16 -24.783561 1 C px 34 -24.783561 2 C px
142 24.783561 8 C px 160 24.783561 9 C px
53 22.506634 3 C py 107 -22.506634 6 C py
125 -22.506634 7 C py 179 22.506634 10 C py
Vector 69 Occ=0.000000D+00 E= 2.265968D-01 Symmetry=ag
MO Center= 5.1D-12, 3.0D-12, 9.9D-17, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 20.208944 4 C s 87 20.208944 5 C s
51 -7.151835 3 C s 105 -7.151835 6 C s
123 -7.151835 7 C s 177 -7.151835 10 C s
53 -4.421389 3 C py 107 -4.421389 6 C py
125 4.421389 7 C py 179 4.421389 10 C py
Vector 70 Occ=0.000000D+00 E= 2.326953D-01 Symmetry=ag
MO Center= 4.6D-12, 2.0D-11, 1.4D-16, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 19.615184 4 C s 87 19.615184 5 C s
51 -16.403521 3 C s 105 -16.403521 6 C s
123 -16.403521 7 C s 177 -16.403521 10 C s
15 6.636408 1 C s 33 6.636408 2 C s
141 6.636408 8 C s 159 6.636408 9 C s
Vector 71 Occ=0.000000D+00 E= 2.374565D-01 Symmetry=au
MO Center= -1.2D-14, 2.3D-13, -2.0D-14, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 4.206901 1 C pz 36 -4.206901 2 C pz
144 -4.206901 8 C pz 162 4.206901 9 C pz
54 3.695424 3 C pz 108 -3.695424 6 C pz
126 3.695424 7 C pz 180 -3.695424 10 C pz
9 -0.400184 1 C pz 27 0.400184 2 C pz
Vector 72 Occ=0.000000D+00 E= 2.502614D-01 Symmetry=b2g
MO Center= -3.9D-14, -1.8D-13, -2.2D-15, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.086049 4 C pz 90 -12.086049 5 C pz
54 -4.207562 3 C pz 108 4.207562 6 C pz
126 4.207562 7 C pz 180 -4.207562 10 C pz
18 -1.845590 1 C pz 36 1.845590 2 C pz
144 -1.845590 8 C pz 162 1.845590 9 C pz
Vector 73 Occ=0.000000D+00 E= 2.588788D-01 Symmetry=b2u
MO Center= 1.7D-11, 7.1D-11, 2.9D-16, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.154875 3 C s 105 14.154875 6 C s
123 -14.154875 7 C s 177 -14.154875 10 C s
71 10.888570 4 C py 89 10.888570 5 C py
53 5.079730 3 C py 107 5.079730 6 C py
125 5.079730 7 C py 179 5.079730 10 C py
Vector 74 Occ=0.000000D+00 E= 2.612595D-01 Symmetry=b1g
MO Center= -2.0D-11, -1.5D-12, 1.9D-14, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 37.009725 4 C py 89 -37.009725 5 C py
53 22.192002 3 C py 107 -22.192002 6 C py
125 -22.192002 7 C py 179 22.192002 10 C py
16 -17.462472 1 C px 34 -17.462472 2 C px
142 17.462472 8 C px 160 17.462472 9 C px
Vector 75 Occ=0.000000D+00 E= 2.633316D-01 Symmetry=b2g
MO Center= 7.5D-16, -4.3D-14, 1.3D-15, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.194480 4 C pz 90 -2.194480 5 C pz
18 -1.472814 1 C pz 36 1.472814 2 C pz
144 -1.472814 8 C pz 162 1.472814 9 C pz
54 -1.432384 3 C pz 108 1.432384 6 C pz
126 1.432384 7 C pz 180 -1.432384 10 C pz
Vector 76 Occ=0.000000D+00 E= 2.752956D-01 Symmetry=b3u
MO Center= -4.0D-12, 3.5D-13, 1.7D-16, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 34.881787 4 C px 88 34.881787 5 C px
16 -23.610020 1 C px 34 -23.610020 2 C px
142 -23.610020 8 C px 160 -23.610020 9 C px
53 22.930710 3 C py 107 -22.930710 6 C py
125 22.930710 7 C py 179 -22.930710 10 C py
Vector 77 Occ=0.000000D+00 E= 2.778057D-01 Symmetry=ag
MO Center= -1.5D-12, -1.0D-10, -5.4D-17, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 37.229886 4 C s 87 37.229886 5 C s
51 -17.059321 3 C s 105 -17.059321 6 C s
123 -17.059321 7 C s 177 -17.059321 10 C s
70 -8.440977 4 C px 88 8.440977 5 C px
53 -5.787717 3 C py 107 -5.787717 6 C py
Vector 78 Occ=0.000000D+00 E= 2.905611D-01 Symmetry=b2u
MO Center= -1.7D-12, -2.8D-13, -9.3D-16, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 5.941570 4 C py 89 5.941570 5 C py
53 -4.630085 3 C py 107 -4.630085 6 C py
125 -4.630085 7 C py 179 -4.630085 10 C py
16 -2.593416 1 C px 34 2.593416 2 C px
142 2.593416 8 C px 160 -2.593416 9 C px
Vector 79 Occ=0.000000D+00 E= 3.019823D-01 Symmetry=b3u
MO Center= -8.6D-12, -1.0D-10, -5.5D-16, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 87.441463 4 C px 88 87.441463 5 C px
53 48.075342 3 C py 107 -48.075342 6 C py
125 48.075342 7 C py 179 -48.075342 10 C py
16 -39.868136 1 C px 34 -39.868136 2 C px
142 -39.868136 8 C px 160 -39.868136 9 C px
Vector 80 Occ=0.000000D+00 E= 3.085301D-01 Symmetry=b1g
MO Center= -1.8D-12, 6.1D-11, 6.1D-17, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 33.806557 3 C py 107 -33.806557 6 C py
125 -33.806557 7 C py 179 33.806557 10 C py
71 33.308612 4 C py 89 -33.308612 5 C py
16 -28.488353 1 C px 34 -28.488353 2 C px
142 28.488353 8 C px 160 28.488353 9 C px
Vector 81 Occ=0.000000D+00 E= 3.245639D-01 Symmetry=b2u
MO Center= -5.4D-13, -6.1D-12, 4.2D-17, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 29.236432 3 C s 105 29.236432 6 C s
123 -29.236432 7 C s 177 -29.236432 10 C s
15 -17.487180 1 C s 33 -17.487180 2 C s
141 17.487180 8 C s 159 17.487180 9 C s
52 9.103270 3 C px 106 -9.103270 6 C px
Vector 82 Occ=0.000000D+00 E= 3.328461D-01 Symmetry=b1g
MO Center= 3.6D-13, 5.4D-11, -6.9D-18, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 17.884222 4 C py 89 -17.884222 5 C py
51 13.981262 3 C s 105 -13.981262 6 C s
123 13.981262 7 C s 177 -13.981262 10 C s
15 -13.168070 1 C s 33 13.168070 2 C s
141 13.168070 8 C s 159 -13.168070 9 C s
Vector 83 Occ=0.000000D+00 E= 3.386006D-01 Symmetry=b3u
MO Center= 7.1D-12, -5.9D-11, 9.9D-16, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 6.711210 4 C s 87 -6.711210 5 C s
15 5.221882 1 C s 33 -5.221882 2 C s
141 5.221882 8 C s 159 -5.221882 9 C s
17 3.750893 1 C py 35 -3.750893 2 C py
143 -3.750893 8 C py 161 3.750893 9 C py
Vector 84 Occ=0.000000D+00 E= 3.449062D-01 Symmetry=ag
MO Center= -2.7D-12, 1.5D-12, -3.7D-17, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 4.821200 4 C s 87 4.821200 5 C s
39 -1.720850 3 C s 93 -1.720850 6 C s
111 -1.720850 7 C s 165 -1.720850 10 C s
15 -1.681395 1 C s 33 -1.681395 2 C s
141 -1.681395 8 C s 159 -1.681395 9 C s
Vector 85 Occ=0.000000D+00 E= 3.544500D-01 Symmetry=b1g
MO Center= 6.9D-13, 9.2D-11, -6.7D-16, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 54.113225 3 C py 107 -54.113225 6 C py
125 -54.113225 7 C py 179 54.113225 10 C py
16 -42.460894 1 C px 34 -42.460894 2 C px
71 42.428080 4 C py 89 -42.428080 5 C py
142 42.460894 8 C px 160 42.460894 9 C px
Vector 86 Occ=0.000000D+00 E= 3.615507D-01 Symmetry=b3u
MO Center= 2.2D-12, -8.7D-12, 2.6D-16, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 26.424476 4 C s 87 -26.424476 5 C s
15 25.773513 1 C s 33 -25.773513 2 C s
141 25.773513 8 C s 159 -25.773513 9 C s
51 11.270808 3 C s 105 -11.270808 6 C s
123 -11.270808 7 C s 177 11.270808 10 C s
Vector 87 Occ=0.000000D+00 E= 3.665549D-01 Symmetry=ag
MO Center= -2.3D-12, 1.6D-11, -1.8D-16, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 34.380890 3 C s 105 34.380890 6 C s
123 34.380890 7 C s 177 34.380890 10 C s
69 -33.634165 4 C s 87 -33.634165 5 C s
15 -17.637782 1 C s 33 -17.637782 2 C s
141 -17.637782 8 C s 159 -17.637782 9 C s
Vector 88 Occ=0.000000D+00 E= 3.903465D-01 Symmetry=b3u
MO Center= 8.4D-13, -3.4D-11, 8.6D-17, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 39.940652 1 C s 33 -39.940652 2 C s
141 39.940652 8 C s 159 -39.940652 9 C s
69 27.667182 4 C s 87 -27.667182 5 C s
70 19.162124 4 C px 88 19.162124 5 C px
16 -15.438433 1 C px 34 -15.438433 2 C px
Vector 89 Occ=0.000000D+00 E= 3.906416D-01 Symmetry=b1g
MO Center= 4.3D-13, -1.3D-12, 1.1D-15, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 16.679235 3 C py 107 -16.679235 6 C py
125 -16.679235 7 C py 179 16.679235 10 C py
16 -9.409062 1 C px 34 -9.409062 2 C px
142 9.409062 8 C px 160 9.409062 9 C px
71 5.480604 4 C py 89 -5.480604 5 C py
Vector 90 Occ=0.000000D+00 E= 4.043665D-01 Symmetry=ag
MO Center= 1.3D-12, -2.5D-12, 2.2D-16, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 14.993201 4 C s 87 14.993201 5 C s
51 -5.957866 3 C s 105 -5.957866 6 C s
123 -5.957866 7 C s 177 -5.957866 10 C s
57 -5.321680 4 C s 75 -5.321680 5 C s
44 2.424326 3 C py 52 -2.420314 3 C px
Vector 91 Occ=0.000000D+00 E= 4.156954D-01 Symmetry=b2u
MO Center= -1.7D-12, -3.1D-12, 3.7D-16, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 27.818606 3 C s 105 27.818606 6 C s
123 -27.818606 7 C s 177 -27.818606 10 C s
15 -17.890153 1 C s 33 -17.890153 2 C s
141 17.890153 8 C s 159 17.890153 9 C s
52 8.024169 3 C px 106 -8.024169 6 C px
Vector 92 Occ=0.000000D+00 E= 4.428349D-01 Symmetry=b2u
MO Center= -5.5D-13, -2.1D-13, 1.0D-16, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.246466 3 C s 105 5.246466 6 C s
123 -5.246466 7 C s 177 -5.246466 10 C s
52 3.984312 3 C px 106 -3.984312 6 C px
124 3.984312 7 C px 178 -3.984312 10 C px
71 3.523837 4 C py 89 3.523837 5 C py
Vector 93 Occ=0.000000D+00 E= 5.487601D-01 Symmetry=b3u
MO Center= 7.1D-13, -7.6D-12, -2.8D-16, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.209510 1 C s 33 -10.209510 2 C s
141 10.209510 8 C s 159 -10.209510 9 C s
69 9.524726 4 C s 87 -9.524726 5 C s
57 -7.198449 4 C s 75 7.198449 5 C s
3 4.543663 1 C s 21 -4.543663 2 C s
Vector 94 Occ=0.000000D+00 E= 5.663582D-01 Symmetry=b1g
MO Center= 1.1D-12, 1.9D-13, 5.5D-17, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.787273 3 C s 93 -5.787273 6 C s
111 5.787273 7 C s 165 -5.787273 10 C s
3 3.889484 1 C s 21 -3.889484 2 C s
129 -3.889484 8 C s 147 3.889484 9 C s
71 3.050624 4 C py 89 -3.050624 5 C py
Vector 95 Occ=0.000000D+00 E= 5.691985D-01 Symmetry=ag
MO Center= -2.4D-14, -1.2D-13, -3.3D-17, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.025539 4 C px 88 -2.025539 5 C px
57 -1.527550 4 C s 75 -1.527550 5 C s
44 0.792234 3 C py 98 0.792234 6 C py
116 -0.792234 7 C py 170 -0.792234 10 C py
51 -0.778493 3 C s 105 -0.778493 6 C s
Vector 96 Occ=0.000000D+00 E= 5.958124D-01 Symmetry=b2u
MO Center= 2.0D-13, 2.8D-12, 1.0D-15, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.116196 3 C s 105 7.116196 6 C s
123 -7.116196 7 C s 177 -7.116196 10 C s
15 -3.209118 1 C s 33 -3.209118 2 C s
141 3.209118 8 C s 159 3.209118 9 C s
52 2.174215 3 C px 106 -2.174215 6 C px
Vector 97 Occ=0.000000D+00 E= 6.055681D-01 Symmetry=b3u
MO Center= 4.5D-13, -1.1D-14, 1.4D-16, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 17.552885 4 C px 88 17.552885 5 C px
53 12.105296 3 C py 107 -12.105296 6 C py
125 12.105296 7 C py 179 -12.105296 10 C py
69 -9.346024 4 C s 87 9.346024 5 C s
16 -8.608291 1 C px 34 -8.608291 2 C px
Vector 98 Occ=0.000000D+00 E= 6.205253D-01 Symmetry=b1g
MO Center= -2.5D-12, -3.0D-12, 2.2D-16, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 18.429456 3 C py 107 -18.429456 6 C py
125 -18.429456 7 C py 179 18.429456 10 C py
16 -14.062071 1 C px 34 -14.062071 2 C px
142 14.062071 8 C px 160 14.062071 9 C px
39 -8.475493 3 C s 93 8.475493 6 C s
Vector 99 Occ=0.000000D+00 E= 6.331563D-01 Symmetry=ag
MO Center= 2.3D-12, -2.6D-12, 4.1D-16, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 9.816250 4 C s 87 9.816250 5 C s
51 -5.707110 3 C s 105 -5.707110 6 C s
123 -5.707110 7 C s 177 -5.707110 10 C s
52 -1.921667 3 C px 106 1.921667 6 C px
124 1.921667 7 C px 178 -1.921667 10 C px
Vector 100 Occ=0.000000D+00 E= 6.811632D-01 Symmetry=b1u
MO Center= 2.6D-16, 2.1D-16, -5.1D-17, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.415325 3 C pz 99 0.415325 6 C pz
117 0.415325 7 C pz 171 0.415325 10 C pz
42 -0.358188 3 C pz 96 -0.358188 6 C pz
114 -0.358188 7 C pz 168 -0.358188 10 C pz
60 -0.331884 4 C pz 78 -0.331884 5 C pz
Vector 101 Occ=0.000000D+00 E= 6.996268D-01 Symmetry=b3g
MO Center= 6.3D-17, -2.5D-16, -5.7D-16, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.503479 1 C pz 27 0.503479 2 C pz
135 -0.503479 8 C pz 153 -0.503479 9 C pz
6 -0.443355 1 C pz 24 -0.443355 2 C pz
132 0.443355 8 C pz 150 0.443355 9 C pz
45 0.350747 3 C pz 99 0.350747 6 C pz
Vector 102 Occ=0.000000D+00 E= 7.001813D-01 Symmetry=b3u
MO Center= 5.5D-12, -6.7D-12, 1.5D-15, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 19.821138 4 C px 88 19.821138 5 C px
16 -12.264123 1 C px 34 -12.264123 2 C px
142 -12.264123 8 C px 160 -12.264123 9 C px
15 11.277591 1 C s 33 -11.277591 2 C s
141 11.277591 8 C s 159 -11.277591 9 C s
Vector 103 Occ=0.000000D+00 E= 7.304498D-01 Symmetry=ag
MO Center= -4.1D-12, -1.5D-12, -3.4D-16, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 16.604966 4 C s 87 16.604966 5 C s
51 -6.794420 3 C s 105 -6.794420 6 C s
123 -6.794420 7 C s 177 -6.794420 10 C s
53 -3.641471 3 C py 107 -3.641471 6 C py
125 3.641471 7 C py 179 3.641471 10 C py
Vector 104 Occ=0.000000D+00 E= 7.317240D-01 Symmetry=b2g
MO Center= -3.6D-16, 1.0D-15, -1.4D-15, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.598618 4 C pz 90 -1.598618 5 C pz
45 -0.970106 3 C pz 99 0.970106 6 C pz
117 0.970106 7 C pz 171 -0.970106 10 C pz
42 0.504583 3 C pz 63 0.506201 4 C pz
81 -0.506201 5 C pz 96 -0.504583 6 C pz
Vector 105 Occ=0.000000D+00 E= 7.341948D-01 Symmetry=b1u
MO Center= -1.7D-15, 5.2D-16, 3.8D-16, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.810945 3 C pz 99 0.810945 6 C pz
117 0.810945 7 C pz 171 0.810945 10 C pz
9 -0.690009 1 C pz 27 -0.690009 2 C pz
135 -0.690009 8 C pz 153 -0.690009 9 C pz
54 -0.666635 3 C pz 108 -0.666635 6 C pz
Vector 106 Occ=0.000000D+00 E= 7.550815D-01 Symmetry=au
MO Center= -2.7D-15, -3.0D-14, -2.1D-17, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.902618 1 C pz 27 -0.902618 2 C pz
135 -0.902618 8 C pz 153 0.902618 9 C pz
18 -0.656290 1 C pz 36 0.656290 2 C pz
144 0.656290 8 C pz 162 -0.656290 9 C pz
6 -0.454061 1 C pz 24 0.454061 2 C pz
Vector 107 Occ=0.000000D+00 E= 7.616653D-01 Symmetry=b2u
MO Center= -9.3D-12, 1.6D-10, 1.3D-15, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 22.754451 3 C s 105 22.754451 6 C s
123 -22.754451 7 C s 177 -22.754451 10 C s
15 -12.605613 1 C s 33 -12.605613 2 C s
141 12.605613 8 C s 159 12.605613 9 C s
71 7.846686 4 C py 89 7.846686 5 C py
Vector 108 Occ=0.000000D+00 E= 7.716758D-01 Symmetry=ag
MO Center= 8.9D-12, -1.4D-10, 7.4D-18, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 25.077305 4 C s 87 25.077305 5 C s
51 -21.121228 3 C s 105 -21.121228 6 C s
123 -21.121228 7 C s 177 -21.121228 10 C s
15 8.472735 1 C s 33 8.472735 2 C s
141 8.472735 8 C s 159 8.472735 9 C s
Vector 109 Occ=0.000000D+00 E= 7.750065D-01 Symmetry=b2g
MO Center= 1.7D-14, 2.4D-14, 1.4D-15, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.271054 1 C pz 27 -1.271054 2 C pz
135 1.271054 8 C pz 153 -1.271054 9 C pz
18 -1.220739 1 C pz 36 1.220739 2 C pz
144 -1.220739 8 C pz 162 1.220739 9 C pz
72 -0.832704 4 C pz 90 0.832704 5 C pz
Vector 110 Occ=0.000000D+00 E= 7.922661D-01 Symmetry=b3g
MO Center= -1.1D-14, 1.3D-14, -7.1D-15, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 -1.015165 3 C pz 108 -1.015165 6 C pz
126 1.015165 7 C pz 180 1.015165 10 C pz
45 0.933030 3 C pz 99 0.933030 6 C pz
117 -0.933030 7 C pz 171 -0.933030 10 C pz
18 0.617307 1 C pz 36 0.617307 2 C pz
Vector 111 Occ=0.000000D+00 E= 7.930191D-01 Symmetry=b1u
MO Center= -1.4D-14, -1.2D-14, -4.9D-17, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.224538 4 C pz 81 1.224538 5 C pz
72 -1.212049 4 C pz 90 -1.212049 5 C pz
60 -0.693604 4 C pz 78 -0.693604 5 C pz
54 0.656698 3 C pz 108 0.656698 6 C pz
126 0.656698 7 C pz 180 0.656698 10 C pz
Vector 112 Occ=0.000000D+00 E= 7.976355D-01 Symmetry=b3u
MO Center= -9.3D-12, 1.6D-13, -6.3D-16, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 15.160438 4 C px 88 15.160438 5 C px
51 8.189502 3 C s 105 -8.189502 6 C s
123 -8.189502 7 C s 177 8.189502 10 C s
57 5.691173 4 C s 75 -5.691173 5 C s
69 5.409023 4 C s 87 -5.409023 5 C s
Vector 113 Occ=0.000000D+00 E= 8.123016D-01 Symmetry=b2u
MO Center= -1.5D-13, -1.3D-11, -1.9D-16, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.786669 1 C s 33 6.786669 2 C s
141 -6.786669 8 C s 159 -6.786669 9 C s
53 5.599763 3 C py 107 5.599763 6 C py
125 5.599763 7 C py 179 5.599763 10 C py
71 4.207856 4 C py 89 4.207856 5 C py
Vector 114 Occ=0.000000D+00 E= 8.147218D-01 Symmetry=b3u
MO Center= 5.5D-14, 2.2D-11, -8.9D-17, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 19.569143 1 C s 33 -19.569143 2 C s
141 19.569143 8 C s 159 -19.569143 9 C s
69 17.830888 4 C s 87 -17.830888 5 C s
70 12.949490 4 C px 88 12.949490 5 C px
51 9.359653 3 C s 105 -9.359653 6 C s
Vector 115 Occ=0.000000D+00 E= 8.232501D-01 Symmetry=b1g
MO Center= 4.2D-12, -5.2D-12, -1.7D-16, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 15.266084 4 C py 89 -15.266084 5 C py
15 -10.125133 1 C s 33 10.125133 2 C s
141 10.125133 8 C s 159 -10.125133 9 C s
53 8.995498 3 C py 107 -8.995498 6 C py
125 -8.995498 7 C py 179 8.995498 10 C py
Vector 116 Occ=0.000000D+00 E= 8.392988D-01 Symmetry=b1g
MO Center= 1.1D-12, 1.7D-13, -3.9D-16, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 18.456405 4 C py 89 -18.456405 5 C py
53 10.374713 3 C py 107 -10.374713 6 C py
125 -10.374713 7 C py 179 10.374713 10 C py
16 -7.347147 1 C px 34 -7.347147 2 C px
142 7.347147 8 C px 160 7.347147 9 C px
Vector 117 Occ=0.000000D+00 E= 8.397382D-01 Symmetry=b3u
MO Center= 8.3D-13, -1.3D-13, -4.7D-17, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 7.990121 1 C s 33 -7.990121 2 C s
141 7.990121 8 C s 159 -7.990121 9 C s
69 3.690619 4 C s 87 -3.690619 5 C s
3 -2.918899 1 C s 21 2.918899 2 C s
129 -2.918899 8 C s 147 2.918899 9 C s
Vector 118 Occ=0.000000D+00 E= 8.418948D-01 Symmetry=au
MO Center= 1.4D-14, -8.7D-16, -4.5D-17, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.825417 1 C pz 36 -1.825417 2 C pz
144 -1.825417 8 C pz 162 1.825417 9 C pz
54 1.721266 3 C pz 108 -1.721266 6 C pz
126 1.721266 7 C pz 180 -1.721266 10 C pz
45 -1.102290 3 C pz 99 1.102290 6 C pz
Vector 119 Occ=0.000000D+00 E= 8.438587D-01 Symmetry=ag
MO Center= -2.0D-13, 1.7D-12, 2.8D-17, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 6.666524 4 C s 75 6.666524 5 C s
69 5.471897 4 C s 87 5.471897 5 C s
70 -5.192299 4 C px 88 5.192299 5 C px
39 -3.519899 3 C s 93 -3.519899 6 C s
111 -3.519899 7 C s 165 -3.519899 10 C s
Vector 120 Occ=0.000000D+00 E= 8.455723D-01 Symmetry=b2u
MO Center= -8.6D-13, 1.1D-13, 5.4D-15, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.830433 3 C s 93 5.830433 6 C s
111 -5.830433 7 C s 165 -5.830433 10 C s
71 4.292336 4 C py 89 4.292336 5 C py
3 -4.048259 1 C s 21 -4.048259 2 C s
129 4.048259 8 C s 147 4.048259 9 C s
Vector 121 Occ=0.000000D+00 E= 8.602387D-01 Symmetry=ag
MO Center= -1.2D-12, -9.7D-12, -1.7D-17, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 11.912995 4 C s 87 11.912995 5 C s
15 -3.847356 1 C s 33 -3.847356 2 C s
141 -3.847356 8 C s 159 -3.847356 9 C s
3 3.099419 1 C s 21 3.099419 2 C s
129 3.099419 8 C s 147 3.099419 9 C s
Vector 122 Occ=0.000000D+00 E= 8.612768D-01 Symmetry=b1g
MO Center= 2.1D-11, -2.8D-12, 9.7D-17, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 16.870085 4 C py 89 -16.870085 5 C py
53 14.152322 3 C py 107 -14.152322 6 C py
125 -14.152322 7 C py 179 14.152322 10 C py
16 -11.620757 1 C px 34 -11.620757 2 C px
142 11.620757 8 C px 160 11.620757 9 C px
Vector 123 Occ=0.000000D+00 E= 8.789349D-01 Symmetry=ag
MO Center= -1.7D-12, -1.4D-12, 1.2D-18, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -21.810641 4 C s 87 -21.810641 5 C s
51 20.826738 3 C s 105 20.826738 6 C s
123 20.826738 7 C s 177 20.826738 10 C s
15 -9.866664 1 C s 33 -9.866664 2 C s
141 -9.866664 8 C s 159 -9.866664 9 C s
Vector 124 Occ=0.000000D+00 E= 8.792465D-01 Symmetry=b3u
MO Center= -9.6D-13, 8.3D-12, 6.8D-14, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 5.609056 1 C s 33 -5.609056 2 C s
141 5.609056 8 C s 159 -5.609056 9 C s
57 5.338880 4 C s 75 -5.338880 5 C s
16 -4.595356 1 C px 34 -4.595356 2 C px
142 -4.595356 8 C px 160 -4.595356 9 C px
Vector 125 Occ=0.000000D+00 E= 8.809335D-01 Symmetry=b2g
MO Center= -7.3D-15, 9.0D-16, -6.9D-14, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.037357 4 C pz 90 -5.037357 5 C pz
63 -2.443108 4 C pz 81 2.443108 5 C pz
54 -1.892332 3 C pz 108 1.892332 6 C pz
126 1.892332 7 C pz 180 -1.892332 10 C pz
18 -1.081254 1 C pz 36 1.081254 2 C pz
Vector 126 Occ=0.000000D+00 E= 8.885022D-01 Symmetry=b1g
MO Center= -1.3D-12, -2.6D-12, -1.6D-17, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 17.719692 4 C py 89 -17.719692 5 C py
15 -9.085611 1 C s 33 9.085611 2 C s
141 9.085611 8 C s 159 -9.085611 9 C s
51 7.893599 3 C s 105 -7.893599 6 C s
123 7.893599 7 C s 177 -7.893599 10 C s
Vector 127 Occ=0.000000D+00 E= 8.943736D-01 Symmetry=b2u
MO Center= -4.4D-13, 9.6D-13, 1.4D-16, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 5.597899 1 C s 33 5.597899 2 C s
141 -5.597899 8 C s 159 -5.597899 9 C s
71 3.716546 4 C py 89 3.716546 5 C py
51 -2.799947 3 C s 105 -2.799947 6 C s
123 2.799947 7 C s 177 2.799947 10 C s
Vector 128 Occ=0.000000D+00 E= 8.963091D-01 Symmetry=b3u
MO Center= -2.1D-13, -4.0D-13, 2.8D-16, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 23.368789 1 C s 33 -23.368789 2 C s
141 23.368789 8 C s 159 -23.368789 9 C s
69 20.480684 4 C s 87 -20.480684 5 C s
17 9.169031 1 C py 35 -9.169031 2 C py
143 -9.169031 8 C py 161 9.169031 9 C py
Vector 129 Occ=0.000000D+00 E= 9.030964D-01 Symmetry=b2u
MO Center= -1.1D-11, 3.3D-12, -2.1D-16, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 25.407901 3 C s 105 25.407901 6 C s
123 -25.407901 7 C s 177 -25.407901 10 C s
15 -12.636710 1 C s 33 -12.636710 2 C s
141 12.636710 8 C s 159 12.636710 9 C s
71 9.277699 4 C py 89 9.277699 5 C py
Vector 130 Occ=0.000000D+00 E= 9.100040D-01 Symmetry=ag
MO Center= -3.2D-12, -4.2D-13, -5.5D-18, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.542098 3 C s 69 -6.529351 4 C s
87 -6.529351 5 C s 105 6.542098 6 C s
123 6.542098 7 C s 177 6.542098 10 C s
15 -3.406823 1 C s 33 -3.406823 2 C s
141 -3.406823 8 C s 159 -3.406823 9 C s
Vector 131 Occ=0.000000D+00 E= 9.157819D-01 Symmetry=b1g
MO Center= 1.4D-12, -2.1D-11, 3.3D-16, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 14.331375 3 C py 107 -14.331375 6 C py
125 -14.331375 7 C py 179 14.331375 10 C py
16 -11.189208 1 C px 34 -11.189208 2 C px
142 11.189208 8 C px 160 11.189208 9 C px
39 -9.833649 3 C s 93 9.833649 6 C s
Vector 132 Occ=0.000000D+00 E= 9.390285D-01 Symmetry=b2u
MO Center= -5.9D-12, 2.8D-12, 7.7D-17, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.637268 3 C s 105 11.637268 6 C s
123 -11.637268 7 C s 177 -11.637268 10 C s
15 -6.354371 1 C s 33 -6.354371 2 C s
141 6.354371 8 C s 159 6.354371 9 C s
71 4.017508 4 C py 89 4.017508 5 C py
Vector 133 Occ=0.000000D+00 E= 9.842901D-01 Symmetry=b3u
MO Center= 4.6D-12, 1.3D-11, -4.1D-17, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 26.490527 4 C px 88 26.490527 5 C px
16 -12.820568 1 C px 34 -12.820568 2 C px
142 -12.820568 8 C px 160 -12.820568 9 C px
53 12.731613 3 C py 107 -12.731613 6 C py
125 12.731613 7 C py 179 -12.731613 10 C py
Vector 134 Occ=0.000000D+00 E= 9.898282D-01 Symmetry=b1g
MO Center= 2.6D-12, 2.2D-13, -8.3D-18, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 15.293763 4 C py 89 -15.293763 5 C py
53 13.321751 3 C py 107 -13.321751 6 C py
125 -13.321751 7 C py 179 13.321751 10 C py
16 -11.046360 1 C px 34 -11.046360 2 C px
142 11.046360 8 C px 160 11.046360 9 C px
Vector 135 Occ=0.000000D+00 E= 1.092305D+00 Symmetry=b3u
MO Center= -7.4D-13, 1.9D-13, 4.0D-17, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 10.172007 4 C px 88 10.172007 5 C px
53 7.301629 3 C py 107 -7.301629 6 C py
125 7.301629 7 C py 179 -7.301629 10 C py
69 -6.561207 4 C s 87 6.561207 5 C s
57 5.886732 4 C s 75 -5.886732 5 C s
Vector 136 Occ=0.000000D+00 E= 1.151144D+00 Symmetry=b2u
MO Center= 1.2D-13, -1.1D-12, 2.0D-18, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.906117 3 C s 93 2.906117 6 C s
111 -2.906117 7 C s 165 -2.906117 10 C s
71 2.438070 4 C py 89 2.438070 5 C py
62 2.415769 4 C py 80 2.415769 5 C py
3 -1.716134 1 C s 21 -1.716134 2 C s
Vector 137 Occ=0.000000D+00 E= 1.161098D+00 Symmetry=b1g
MO Center= 7.7D-13, 3.1D-13, 1.2D-17, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 7.020749 3 C py 107 -7.020749 6 C py
125 -7.020749 7 C py 179 7.020749 10 C py
71 6.368623 4 C py 89 -6.368623 5 C py
16 -5.853157 1 C px 34 -5.853157 2 C px
142 5.853157 8 C px 160 5.853157 9 C px
Vector 138 Occ=0.000000D+00 E= 1.193645D+00 Symmetry=ag
MO Center= 1.1D-12, 9.7D-13, -2.1D-18, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 9.381575 4 C s 75 9.381575 5 C s
39 -5.245223 3 C s 93 -5.245223 6 C s
111 -5.245223 7 C s 165 -5.245223 10 C s
69 4.766138 4 C s 87 4.766138 5 C s
51 -3.797294 3 C s 105 -3.797294 6 C s
Vector 139 Occ=0.000000D+00 E= 1.215001D+00 Symmetry=b3g
MO Center= -2.3D-13, 4.1D-13, -2.2D-17, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 0.218058 13 H pz 200 0.218058 14 H pz
205 -0.218058 15 H pz 220 -0.218058 18 H pz
65 0.195963 4 C d -1 83 0.195963 5 C d -1
49 0.193119 3 C d 1 103 -0.193119 6 C d 1
121 0.193119 7 C d 1 175 -0.193119 10 C d 1
Vector 140 Occ=0.000000D+00 E= 1.260864D+00 Symmetry=b1u
MO Center= -2.4D-13, 7.8D-15, 7.3D-18, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.254509 11 H pz 190 0.254509 12 H pz
210 0.254509 16 H pz 215 0.254509 17 H pz
11 -0.229184 1 C d -1 29 -0.229184 2 C d -1
137 0.229184 8 C d -1 155 0.229184 9 C d -1
67 0.178807 4 C d 1 85 -0.178807 5 C d 1
Vector 141 Occ=0.000000D+00 E= 1.292416D+00 Symmetry=b1u
MO Center= -1.5D-14, 4.9D-13, -7.6D-18, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.308297 4 C d 1 85 -0.308297 5 C d 1
13 0.260505 1 C d 1 31 -0.260505 2 C d 1
139 0.260505 8 C d 1 157 -0.260505 9 C d 1
47 0.184648 3 C d -1 101 0.184648 6 C d -1
119 -0.184648 7 C d -1 173 -0.184648 10 C d -1
Vector 142 Occ=0.000000D+00 E= 1.293269D+00 Symmetry=au
MO Center= 1.4D-13, 5.6D-13, 1.6D-17, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 0.289933 13 H pz 200 -0.289933 14 H pz
205 0.289933 15 H pz 220 -0.289933 18 H pz
49 0.233141 3 C d 1 103 0.233141 6 C d 1
121 -0.233141 7 C d 1 175 -0.233141 10 C d 1
65 0.160453 4 C d -1 83 -0.160453 5 C d -1
Vector 143 Occ=0.000000D+00 E= 1.319634D+00 Symmetry=b3g
MO Center= -2.7D-13, -4.6D-13, -8.5D-18, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.278429 4 C d -1 83 0.278429 5 C d -1
47 -0.243999 3 C d -1 101 -0.243999 6 C d -1
119 -0.243999 7 C d -1 173 -0.243999 10 C d -1
11 0.203293 1 C d -1 29 0.203293 2 C d -1
137 0.203293 8 C d -1 155 0.203293 9 C d -1
Vector 144 Occ=0.000000D+00 E= 1.323907D+00 Symmetry=ag
MO Center= -5.1D-14, -8.1D-14, 2.0D-17, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.965099 3 C px 97 -2.965099 6 C px
115 -2.965099 7 C px 169 2.965099 10 C px
61 -2.480528 4 C px 79 2.480528 5 C px
51 2.015212 3 C s 105 2.015212 6 C s
123 2.015212 7 C s 177 2.015212 10 C s
Vector 145 Occ=0.000000D+00 E= 1.324563D+00 Symmetry=b2g
MO Center= 1.4D-13, -3.7D-13, -2.8D-17, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.624479 4 C pz 90 -0.624479 5 C pz
185 -0.241723 11 H pz 190 0.241723 12 H pz
210 -0.241723 16 H pz 215 0.241723 17 H pz
54 -0.222130 3 C pz 108 0.222130 6 C pz
126 0.222130 7 C pz 180 -0.222130 10 C pz
Vector 146 Occ=0.000000D+00 E= 1.333173D+00 Symmetry=b3g
MO Center= 8.6D-14, -1.1D-13, 3.2D-18, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.270000 1 C d 1 31 -0.270000 2 C d 1
139 -0.270000 8 C d 1 157 0.270000 9 C d 1
185 -0.218658 11 H pz 190 -0.218658 12 H pz
210 0.218658 16 H pz 215 0.218658 17 H pz
195 0.208081 13 H pz 200 0.208081 14 H pz
Vector 147 Occ=0.000000D+00 E= 1.345835D+00 Symmetry=b2u
MO Center= -1.4D-12, -1.7D-14, 7.5D-17, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.893112 3 C s 93 5.893112 6 C s
111 -5.893112 7 C s 165 -5.893112 10 C s
62 4.967813 4 C py 80 4.967813 5 C py
43 4.798031 3 C px 97 -4.798031 6 C px
115 4.798031 7 C px 169 -4.798031 10 C px
Vector 148 Occ=0.000000D+00 E= 1.380090D+00 Symmetry=b1u
MO Center= 7.8D-14, -3.2D-13, 2.3D-18, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 -0.298969 13 H pz 200 -0.298969 14 H pz
205 -0.298969 15 H pz 220 -0.298969 18 H pz
67 0.276151 4 C d 1 85 -0.276151 5 C d 1
45 0.171604 3 C pz 99 0.171604 6 C pz
117 0.171604 7 C pz 171 0.171604 10 C pz
Vector 149 Occ=0.000000D+00 E= 1.385450D+00 Symmetry=au
MO Center= 2.6D-13, -1.7D-13, -6.0D-16, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.257257 3 C d -1 65 -0.257469 4 C d -1
83 0.257469 5 C d -1 101 -0.257257 6 C d -1
119 -0.257257 7 C d -1 173 0.257257 10 C d -1
185 -0.232972 11 H pz 190 0.232972 12 H pz
210 0.232972 16 H pz 215 -0.232972 17 H pz
Vector 150 Occ=0.000000D+00 E= 1.408704D+00 Symmetry=b1g
MO Center= -5.3D-13, 9.7D-14, 5.3D-16, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 5.825807 3 C py 107 -5.825807 6 C py
125 -5.825807 7 C py 179 5.825807 10 C py
62 -5.723926 4 C py 80 5.723926 5 C py
16 -4.633769 1 C px 34 -4.633769 2 C px
142 4.633769 8 C px 160 4.633769 9 C px
Vector 151 Occ=0.000000D+00 E= 1.421107D+00 Symmetry=b3u
MO Center= 3.6D-13, -1.2D-13, 9.6D-18, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 13.198357 4 C px 79 13.198357 5 C px
15 10.653793 1 C s 33 -10.653793 2 C s
69 10.604376 4 C s 87 -10.604376 5 C s
141 10.653793 8 C s 159 -10.653793 9 C s
39 6.844064 3 C s 93 -6.844064 6 C s
Vector 152 Occ=0.000000D+00 E= 1.602697D+00 Symmetry=b3u
MO Center= 3.2D-14, -6.5D-13, -2.5D-18, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 23.504687 4 C s 75 -23.504687 5 C s
3 -12.997401 1 C s 21 12.997401 2 C s
129 -12.997401 8 C s 147 12.997401 9 C s
39 -10.255182 3 C s 93 10.255182 6 C s
111 10.255182 7 C s 165 -10.255182 10 C s
Vector 153 Occ=0.000000D+00 E= 1.659297D+00 Symmetry=b1g
MO Center= 1.5D-12, -3.1D-13, -1.4D-17, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.697010 3 C s 93 -18.697010 6 C s
111 18.697010 7 C s 165 -18.697010 10 C s
62 18.210812 4 C py 80 -18.210812 5 C py
3 14.528099 1 C s 21 -14.528099 2 C s
129 -14.528099 8 C s 147 14.528099 9 C s
Vector 154 Occ=0.000000D+00 E= 1.710320D+00 Symmetry=ag
MO Center= -3.1D-13, 5.0D-13, 1.3D-16, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 4.900186 4 C s 87 4.900186 5 C s
51 -2.562599 3 C s 105 -2.562599 6 C s
123 -2.562599 7 C s 177 -2.562599 10 C s
70 -0.672030 4 C px 88 0.672030 5 C px
52 -0.623227 3 C px 53 -0.625059 3 C py
Vector 155 Occ=0.000000D+00 E= 1.712232D+00 Symmetry=b2g
MO Center= 4.9D-15, -8.3D-14, -1.9D-17, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.284350 4 C pz 81 -1.284350 5 C pz
45 -0.861947 3 C pz 99 0.861947 6 C pz
117 0.861947 7 C pz 171 -0.861947 10 C pz
9 -0.714657 1 C pz 27 0.714657 2 C pz
135 -0.714657 8 C pz 153 0.714657 9 C pz
Vector 156 Occ=0.000000D+00 E= 1.722287D+00 Symmetry=b2u
MO Center= 5.0D-13, -1.2D-13, 3.6D-18, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.258070 3 C s 105 1.258070 6 C s
123 -1.258070 7 C s 177 -1.258070 10 C s
44 -0.827844 3 C py 98 -0.827844 6 C py
116 -0.827844 7 C py 170 -0.827844 10 C py
15 -0.739450 1 C s 33 -0.739450 2 C s
Vector 157 Occ=0.000000D+00 E= 1.752936D+00 Symmetry=ag
MO Center= 3.5D-14, -1.8D-13, 3.9D-18, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.923893 4 C s 87 1.923893 5 C s
51 -0.891157 3 C s 105 -0.891157 6 C s
123 -0.891157 7 C s 177 -0.891157 10 C s
3 -0.707771 1 C s 21 -0.707771 2 C s
129 -0.707771 8 C s 147 -0.707771 9 C s
Vector 158 Occ=0.000000D+00 E= 1.756782D+00 Symmetry=au
MO Center= 4.6D-14, 3.6D-13, -1.0D-16, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.690768 1 C pz 27 -0.690768 2 C pz
135 -0.690768 8 C pz 153 0.690768 9 C pz
18 -0.464605 1 C pz 36 0.464605 2 C pz
144 0.464605 8 C pz 162 -0.464605 9 C pz
45 0.448393 3 C pz 99 -0.448393 6 C pz
Vector 159 Occ=0.000000D+00 E= 1.780936D+00 Symmetry=b1u
MO Center= 1.2D-14, 9.7D-14, 1.1D-17, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.472158 3 C pz 99 0.472158 6 C pz
117 0.472158 7 C pz 171 0.472158 10 C pz
63 -0.416611 4 C pz 81 -0.416611 5 C pz
67 -0.388553 4 C d 1 85 0.388553 5 C d 1
195 -0.286425 13 H pz 200 -0.286425 14 H pz
Vector 160 Occ=0.000000D+00 E= 1.818898D+00 Symmetry=b2g
MO Center= 1.5D-14, -2.5D-13, -4.1D-17, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.670130 4 C pz 90 -0.670130 5 C pz
63 -0.528509 4 C pz 81 0.528509 5 C pz
9 -0.360318 1 C pz 27 0.360318 2 C pz
135 -0.360318 8 C pz 153 0.360318 9 C pz
47 0.352963 3 C d -1 101 -0.352963 6 C d -1
Vector 161 Occ=0.000000D+00 E= 1.821064D+00 Symmetry=b2u
MO Center= 6.3D-12, 4.3D-13, 1.1D-16, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.564694 3 C s 105 3.564694 6 C s
123 -3.564694 7 C s 177 -3.564694 10 C s
15 -2.175221 1 C s 33 -2.175221 2 C s
141 2.175221 8 C s 159 2.175221 9 C s
71 1.465915 4 C py 89 1.465915 5 C py
Vector 162 Occ=0.000000D+00 E= 1.822920D+00 Symmetry=b1g
MO Center= -4.4D-12, -1.4D-12, 3.6D-16, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 5.757358 4 C py 89 -5.757358 5 C py
39 4.657460 3 C s 93 -4.657460 6 C s
111 4.657460 7 C s 165 -4.657460 10 C s
3 4.472372 1 C s 21 -4.472372 2 C s
129 -4.472372 8 C s 147 4.472372 9 C s
Vector 163 Occ=0.000000D+00 E= 1.829211D+00 Symmetry=ag
MO Center= 8.3D-13, -1.3D-12, 2.7D-17, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 9.450633 4 C s 87 9.450633 5 C s
51 -5.483223 3 C s 105 -5.483223 6 C s
123 -5.483223 7 C s 177 -5.483223 10 C s
70 -2.171337 4 C px 88 2.171337 5 C px
57 1.540494 4 C s 75 1.540494 5 C s
Vector 164 Occ=0.000000D+00 E= 1.836697D+00 Symmetry=b2u
MO Center= -2.7D-12, -6.0D-13, 7.4D-16, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.532737 1 C s 33 2.532737 2 C s
141 -2.532737 8 C s 159 -2.532737 9 C s
51 -2.243226 3 C s 105 -2.243226 6 C s
123 2.243226 7 C s 177 2.243226 10 C s
39 2.201477 3 C s 93 2.201477 6 C s
Vector 165 Occ=0.000000D+00 E= 1.838366D+00 Symmetry=b3g
MO Center= -5.9D-14, -9.6D-14, -8.3D-16, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.403687 4 C d -1 83 0.403687 5 C d -1
45 0.368359 3 C pz 99 0.368359 6 C pz
117 -0.368359 7 C pz 171 -0.368359 10 C pz
195 -0.357657 13 H pz 200 -0.357657 14 H pz
205 0.357657 15 H pz 220 0.357657 18 H pz
Vector 166 Occ=0.000000D+00 E= 1.861503D+00 Symmetry=ag
MO Center= -9.0D-13, 9.0D-13, 4.1D-18, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.588179 3 C s 105 2.588179 6 C s
123 2.588179 7 C s 177 2.588179 10 C s
15 -2.346810 1 C s 33 -2.346810 2 C s
141 -2.346810 8 C s 159 -2.346810 9 C s
44 0.867078 3 C py 98 0.867078 6 C py
Vector 167 Occ=0.000000D+00 E= 1.879738D+00 Symmetry=b1g
MO Center= 6.0D-13, -4.3D-11, -3.2D-16, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.160790 3 C s 93 -6.160790 6 C s
111 6.160790 7 C s 165 -6.160790 10 C s
62 5.798047 4 C py 80 -5.798047 5 C py
71 4.463751 4 C py 89 -4.463751 5 C py
15 -2.133374 1 C s 33 2.133374 2 C s
Vector 168 Occ=0.000000D+00 E= 1.882541D+00 Symmetry=b3u
MO Center= 5.2D-13, 2.3D-11, 1.5D-17, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 7.741728 4 C px 88 7.741728 5 C px
69 3.736617 4 C s 87 -3.736617 5 C s
51 3.643339 3 C s 105 -3.643339 6 C s
123 -3.643339 7 C s 177 3.643339 10 C s
15 3.062902 1 C s 33 -3.062902 2 C s
Vector 169 Occ=0.000000D+00 E= 1.885606D+00 Symmetry=b3u
MO Center= -2.4D-13, 2.0D-11, -1.1D-17, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 5.360322 1 C s 33 -5.360322 2 C s
141 5.360322 8 C s 159 -5.360322 9 C s
70 4.648490 4 C px 88 4.648490 5 C px
16 -3.379628 1 C px 34 -3.379628 2 C px
57 -3.373410 4 C s 75 3.373410 5 C s
Vector 170 Occ=0.000000D+00 E= 1.895931D+00 Symmetry=b2u
MO Center= -2.6D-13, 4.6D-13, -1.0D-17, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 2.811215 1 C s 21 2.811215 2 C s
129 -2.811215 8 C s 147 -2.811215 9 C s
39 -2.178798 3 C s 93 -2.178798 6 C s
111 2.178798 7 C s 165 2.178798 10 C s
44 1.741646 3 C py 98 1.741646 6 C py
Vector 171 Occ=0.000000D+00 E= 1.972365D+00 Symmetry=au
MO Center= -6.8D-13, 4.9D-14, 2.1D-16, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 0.363152 13 H pz 200 -0.363152 14 H pz
205 0.363152 15 H pz 220 -0.363152 18 H pz
49 -0.265851 3 C d 1 103 -0.265851 6 C d 1
121 0.265851 7 C d 1 175 0.265851 10 C d 1
65 -0.255806 4 C d -1 83 0.255806 5 C d -1
Vector 172 Occ=0.000000D+00 E= 1.983109D+00 Symmetry=b3g
MO Center= 6.6D-13, 1.3D-11, -1.2D-17, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.408342 11 H pz 190 0.408342 12 H pz
210 -0.408342 16 H pz 215 -0.408342 17 H pz
11 0.269945 1 C d -1 29 0.269945 2 C d -1
137 0.269945 8 C d -1 155 0.269945 9 C d -1
13 0.220914 1 C d 1 31 -0.220914 2 C d 1
Vector 173 Occ=0.000000D+00 E= 1.985309D+00 Symmetry=b1u
MO Center= -1.3D-13, -1.3D-11, -3.5D-18, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.395500 11 H pz 190 0.395500 12 H pz
210 0.395500 16 H pz 215 0.395500 17 H pz
11 0.288379 1 C d -1 29 0.288379 2 C d -1
137 -0.288379 8 C d -1 155 -0.288379 9 C d -1
195 0.225375 13 H pz 200 0.225375 14 H pz
Vector 174 Occ=0.000000D+00 E= 1.994614D+00 Symmetry=ag
MO Center= -9.6D-13, -3.1D-14, 4.1D-17, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 4.643702 4 C s 75 4.643702 5 C s
69 -3.084137 4 C s 87 -3.084137 5 C s
61 -2.622209 4 C px 79 2.622209 5 C px
51 2.275344 3 C s 105 2.275344 6 C s
123 2.275344 7 C s 177 2.275344 10 C s
Vector 175 Occ=0.000000D+00 E= 2.002284D+00 Symmetry=b3u
MO Center= 1.7D-13, 6.3D-13, -5.0D-19, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 7.679798 1 C s 33 -7.679798 2 C s
69 7.709802 4 C s 87 -7.709802 5 C s
141 7.679798 8 C s 159 -7.679798 9 C s
57 -3.337364 4 C s 75 3.337364 5 C s
17 2.895392 1 C py 35 -2.895392 2 C py
Vector 176 Occ=0.000000D+00 E= 2.058177D+00 Symmetry=ag
MO Center= 6.4D-14, -2.2D-13, 1.9D-18, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 9.863026 4 C s 87 9.863026 5 C s
51 -8.098364 3 C s 105 -8.098364 6 C s
123 -8.098364 7 C s 177 -8.098364 10 C s
15 3.160028 1 C s 33 3.160028 2 C s
141 3.160028 8 C s 159 3.160028 9 C s
Vector 177 Occ=0.000000D+00 E= 2.077999D+00 Symmetry=b2g
MO Center= -1.5D-14, -5.6D-14, -3.2D-18, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.940049 4 C pz 90 -0.940049 5 C pz
49 -0.387263 3 C d 1 103 -0.387263 6 C d 1
121 -0.387263 7 C d 1 175 -0.387263 10 C d 1
195 0.350738 13 H pz 200 -0.350738 14 H pz
205 -0.350738 15 H pz 220 0.350738 18 H pz
Vector 178 Occ=0.000000D+00 E= 2.114460D+00 Symmetry=b2u
MO Center= 2.3D-13, 4.4D-13, -2.5D-18, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.986925 3 C s 105 10.986925 6 C s
123 -10.986925 7 C s 177 -10.986925 10 C s
15 -5.678911 1 C s 33 -5.678911 2 C s
141 5.678911 8 C s 159 5.678911 9 C s
71 4.447550 4 C py 89 4.447550 5 C py
Vector 179 Occ=0.000000D+00 E= 2.150898D+00 Symmetry=b1g
MO Center= 6.7D-13, 1.1D-11, 6.4D-17, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 5.970291 4 C py 80 -5.970291 5 C py
71 4.771125 4 C py 89 -4.771125 5 C py
44 3.475707 3 C py 51 3.472492 3 C s
98 -3.475707 6 C py 105 -3.472492 6 C s
116 -3.475707 7 C py 123 3.472492 7 C s
Vector 180 Occ=0.000000D+00 E= 2.178199D+00 Symmetry=b3u
MO Center= 6.8D-13, -9.7D-12, 5.1D-18, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 16.635230 4 C px 88 16.635230 5 C px
53 9.105736 3 C py 107 -9.105736 6 C py
125 9.105736 7 C py 179 -9.105736 10 C py
16 -8.675119 1 C px 34 -8.675119 2 C px
142 -8.675119 8 C px 160 -8.675119 9 C px
Vector 181 Occ=0.000000D+00 E= 2.187219D+00 Symmetry=b1g
MO Center= 3.6D-14, -8.8D-14, -1.9D-17, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.059997 3 C py 107 -6.059997 6 C py
125 -6.059997 7 C py 179 6.059997 10 C py
16 -4.469413 1 C px 34 -4.469413 2 C px
142 4.469413 8 C px 160 4.469413 9 C px
71 2.428463 4 C py 89 -2.428463 5 C py
Vector 182 Occ=0.000000D+00 E= 2.188200D+00 Symmetry=b2u
MO Center= -1.5D-13, -5.0D-13, 2.2D-17, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.559650 3 C s 105 5.559650 6 C s
123 -5.559650 7 C s 177 -5.559650 10 C s
15 -3.532574 1 C s 33 -3.532574 2 C s
141 3.532574 8 C s 159 3.532574 9 C s
52 2.364969 3 C px 106 -2.364969 6 C px
Vector 183 Occ=0.000000D+00 E= 2.204181D+00 Symmetry=ag
MO Center= 9.1D-15, 5.0D-15, 1.7D-17, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 4.277962 4 C s 75 4.277962 5 C s
3 -1.786852 1 C s 21 -1.786852 2 C s
44 -1.785753 3 C py 98 -1.785753 6 C py
116 1.785753 7 C py 129 -1.786852 8 C s
147 -1.786852 9 C s 170 1.785753 10 C py
Vector 184 Occ=0.000000D+00 E= 2.204458D+00 Symmetry=b1u
MO Center= 9.7D-14, 6.2D-14, 2.2D-17, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.354477 3 C d 1 103 -0.354477 6 C d 1
121 -0.354477 7 C d 1 175 0.354477 10 C d 1
47 -0.320903 3 C d -1 101 -0.320903 6 C d -1
119 0.320903 7 C d -1 173 0.320903 10 C d -1
195 -0.251954 13 H pz 200 -0.251954 14 H pz
Vector 185 Occ=0.000000D+00 E= 2.205179D+00 Symmetry=b3u
MO Center= -9.5D-14, -2.0D-12, -4.8D-17, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.832843 4 C s 75 -2.832843 5 C s
61 2.487812 4 C px 79 2.487812 5 C px
3 -2.178797 1 C s 21 2.178797 2 C s
129 -2.178797 8 C s 147 2.178797 9 C s
69 -2.159208 4 C s 87 2.159208 5 C s
Vector 186 Occ=0.000000D+00 E= 2.263342D+00 Symmetry=b1g
MO Center= -4.0D-13, -4.2D-13, 2.0D-18, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 12.198608 4 C py 89 -12.198608 5 C py
53 8.286287 3 C py 107 -8.286287 6 C py
125 -8.286287 7 C py 179 8.286287 10 C py
16 -7.262488 1 C px 34 -7.262488 2 C px
142 7.262488 8 C px 160 7.262488 9 C px
Vector 187 Occ=0.000000D+00 E= 2.270420D+00 Symmetry=b2u
MO Center= -5.1D-13, -2.1D-14, 8.1D-17, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.652740 3 C s 105 2.652740 6 C s
123 -2.652740 7 C s 177 -2.652740 10 C s
62 2.226765 4 C py 80 2.226765 5 C py
3 2.160719 1 C s 21 2.160719 2 C s
129 -2.160719 8 C s 147 -2.160719 9 C s
Vector 188 Occ=0.000000D+00 E= 2.279354D+00 Symmetry=b2g
MO Center= -1.9D-14, 1.2D-13, -5.8D-18, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.647389 4 C d 1 85 0.647389 5 C d 1
72 0.547995 4 C pz 90 -0.547995 5 C pz
13 0.286838 1 C d 1 31 0.286838 2 C d 1
139 0.286838 8 C d 1 157 0.286838 9 C d 1
11 -0.247695 1 C d -1 29 0.247695 2 C d -1
Vector 189 Occ=0.000000D+00 E= 2.319939D+00 Symmetry=b3g
MO Center= -4.4D-14, 4.7D-13, -5.9D-17, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.441262 3 C d -1 101 0.441262 6 C d -1
119 0.441262 7 C d -1 173 0.441262 10 C d -1
11 0.336038 1 C d -1 29 0.336038 2 C d -1
137 0.336038 8 C d -1 155 0.336038 9 C d -1
65 0.258568 4 C d -1 83 0.258568 5 C d -1
Vector 190 Occ=0.000000D+00 E= 2.323926D+00 Symmetry=au
MO Center= -1.8D-14, 6.8D-15, -4.8D-18, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.470744 1 C d 1 31 0.470744 2 C d 1
139 -0.470744 8 C d 1 157 -0.470744 9 C d 1
65 -0.395763 4 C d -1 83 0.395763 5 C d -1
185 0.195376 11 H pz 190 -0.195376 12 H pz
210 -0.195376 16 H pz 215 0.195376 17 H pz
Vector 191 Occ=0.000000D+00 E= 2.384762D+00 Symmetry=b3u
MO Center= 1.5D-12, 3.9D-12, 3.4D-18, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 7.703666 4 C s 87 -7.703666 5 C s
15 7.461850 1 C s 33 -7.461850 2 C s
141 7.461850 8 C s 159 -7.461850 9 C s
61 6.964989 4 C px 79 6.964989 5 C px
39 3.775400 3 C s 93 -3.775400 6 C s
Vector 192 Occ=0.000000D+00 E= 2.393501D+00 Symmetry=b1u
MO Center= -5.3D-14, -3.6D-13, 6.7D-17, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.380016 3 C d -1 101 0.380016 6 C d -1
119 -0.380016 7 C d -1 173 -0.380016 10 C d -1
11 0.346905 1 C d -1 29 0.346905 2 C d -1
137 -0.346905 8 C d -1 155 -0.346905 9 C d -1
49 0.294147 3 C d 1 103 -0.294147 6 C d 1
Vector 193 Occ=0.000000D+00 E= 2.414566D+00 Symmetry=b1g
MO Center= 1.1D-13, -4.7D-12, -2.3D-17, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.583960 3 C py 107 -2.583960 6 C py
125 -2.583960 7 C py 179 2.583960 10 C py
71 2.099923 4 C py 89 -2.099923 5 C py
16 -1.434825 1 C px 34 -1.434825 2 C px
142 1.434825 8 C px 160 1.434825 9 C px
Vector 194 Occ=0.000000D+00 E= 2.426561D+00 Symmetry=ag
MO Center= -1.1D-12, -7.6D-14, -4.9D-17, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -4.266270 4 C s 87 -4.266270 5 C s
51 3.881970 3 C s 105 3.881970 6 C s
123 3.881970 7 C s 177 3.881970 10 C s
57 -2.575990 4 C s 75 -2.575990 5 C s
15 -1.747086 1 C s 33 -1.747086 2 C s
Vector 195 Occ=0.000000D+00 E= 2.429127D+00 Symmetry=b3g
MO Center= -6.8D-14, -2.0D-13, -2.3D-17, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.460060 4 C d -1 83 -0.460060 5 C d -1
49 0.436036 3 C d 1 103 -0.436036 6 C d 1
121 0.436036 7 C d 1 175 -0.436036 10 C d 1
195 -0.228681 13 H pz 200 -0.228681 14 H pz
205 0.228681 15 H pz 220 0.228681 18 H pz
Vector 196 Occ=0.000000D+00 E= 2.480858D+00 Symmetry=b2g
MO Center= 7.2D-14, 1.7D-13, 2.4D-17, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.428108 1 C d 1 31 0.428108 2 C d 1
139 0.428108 8 C d 1 157 0.428108 9 C d 1
72 0.420232 4 C pz 90 -0.420232 5 C pz
11 0.310439 1 C d -1 29 -0.310439 2 C d -1
137 -0.310439 8 C d -1 155 0.310439 9 C d -1
Vector 197 Occ=0.000000D+00 E= 2.532300D+00 Symmetry=au
MO Center= 1.3D-13, -6.2D-14, -2.5D-17, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.468258 1 C d -1 29 -0.468258 2 C d -1
137 0.468258 8 C d -1 155 -0.468258 9 C d -1
49 -0.302496 3 C d 1 103 -0.302496 6 C d 1
121 0.302496 7 C d 1 175 0.302496 10 C d 1
47 -0.260268 3 C d -1 101 0.260268 6 C d -1
Vector 198 Occ=0.000000D+00 E= 2.575370D+00 Symmetry=b3u
MO Center= 6.3D-14, 5.1D-13, 3.6D-17, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 7.984372 4 C s 75 -7.984372 5 C s
15 -5.610222 1 C s 33 5.610222 2 C s
141 -5.610222 8 C s 159 5.610222 9 C s
69 -4.543666 4 C s 87 4.543666 5 C s
61 3.585244 4 C px 79 3.585244 5 C px
Vector 199 Occ=0.000000D+00 E= 2.631678D+00 Symmetry=b2u
MO Center= -5.3D-14, -1.3D-14, 1.4D-17, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.475693 3 C s 93 3.475693 6 C s
111 -3.475693 7 C s 165 -3.475693 10 C s
51 -2.222293 3 C s 105 -2.222293 6 C s
123 2.222293 7 C s 177 2.222293 10 C s
62 1.968486 4 C py 80 1.968486 5 C py
Vector 200 Occ=0.000000D+00 E= 2.644034D+00 Symmetry=b1g
MO Center= 2.9D-13, 3.9D-13, -2.7D-18, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 3.179611 1 C s 21 -3.179611 2 C s
129 -3.179611 8 C s 147 3.179611 9 C s
71 1.932711 4 C py 89 -1.932711 5 C py
15 -1.901466 1 C s 33 1.901466 2 C s
141 1.901466 8 C s 159 -1.901466 9 C s
Vector 201 Occ=0.000000D+00 E= 2.659475D+00 Symmetry=au
MO Center= 5.0D-14, 4.2D-14, -5.5D-18, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.523869 4 C d -1 83 -0.523869 5 C d -1
13 0.347060 1 C d 1 31 0.347060 2 C d 1
139 -0.347060 8 C d 1 157 -0.347060 9 C d 1
47 0.323978 3 C d -1 101 -0.323978 6 C d -1
119 -0.323978 7 C d -1 173 0.323978 10 C d -1
Vector 202 Occ=0.000000D+00 E= 2.680108D+00 Symmetry=ag
MO Center= -4.1D-13, -2.7D-13, -8.5D-18, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 3.912545 4 C s 75 3.912545 5 C s
39 -3.342765 3 C s 93 -3.342765 6 C s
111 -3.342765 7 C s 165 -3.342765 10 C s
51 1.605329 3 C s 105 1.605329 6 C s
123 1.605329 7 C s 177 1.605329 10 C s
Vector 203 Occ=0.000000D+00 E= 2.695070D+00 Symmetry=b2g
MO Center= 5.8D-14, -3.3D-13, -1.4D-17, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.518272 4 C d 1 85 0.518272 5 C d 1
47 -0.382769 3 C d -1 101 0.382769 6 C d -1
119 -0.382769 7 C d -1 173 0.382769 10 C d -1
11 0.289594 1 C d -1 29 -0.289594 2 C d -1
137 -0.289594 8 C d -1 155 0.289594 9 C d -1
Vector 204 Occ=0.000000D+00 E= 2.759755D+00 Symmetry=b2u
MO Center= 8.8D-13, 1.9D-13, 7.2D-18, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.376909 3 C s 105 3.376909 6 C s
123 -3.376909 7 C s 177 -3.376909 10 C s
71 1.358703 4 C py 89 1.358703 5 C py
52 1.172404 3 C px 106 -1.172404 6 C px
124 1.172404 7 C px 178 -1.172404 10 C px
Vector 205 Occ=0.000000D+00 E= 2.784662D+00 Symmetry=ag
MO Center= 4.2D-13, -7.9D-13, -6.9D-18, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.668317 4 C s 87 1.668317 5 C s
51 -1.332617 3 C s 105 -1.332617 6 C s
123 -1.332617 7 C s 177 -1.332617 10 C s
3 -0.818475 1 C s 21 -0.818475 2 C s
129 -0.818475 8 C s 147 -0.818475 9 C s
Vector 206 Occ=0.000000D+00 E= 2.801673D+00 Symmetry=b2u
MO Center= -3.5D-13, 8.2D-13, -3.2D-18, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.448374 4 C py 89 1.448374 5 C py
15 1.181244 1 C s 33 1.181244 2 C s
141 -1.181244 8 C s 159 -1.181244 9 C s
182 0.824473 11 H s 187 0.824473 12 H s
207 -0.824473 16 H s 212 -0.824473 17 H s
Vector 207 Occ=0.000000D+00 E= 2.812440D+00 Symmetry=b3u
MO Center= -4.1D-13, -2.5D-13, -9.5D-18, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.887233 4 C px 79 2.887233 5 C px
15 -1.600481 1 C s 33 1.600481 2 C s
141 -1.600481 8 C s 159 1.600481 9 C s
3 1.307745 1 C s 21 -1.307745 2 C s
129 1.307745 8 C s 147 -1.307745 9 C s
Vector 208 Occ=0.000000D+00 E= 2.828753D+00 Symmetry=b1g
MO Center= -9.4D-13, 2.1D-13, -8.0D-18, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.416277 3 C py 107 -4.416277 6 C py
125 -4.416277 7 C py 179 4.416277 10 C py
16 -3.542715 1 C px 34 -3.542715 2 C px
142 3.542715 8 C px 160 3.542715 9 C px
71 3.467740 4 C py 89 -3.467740 5 C py
Vector 209 Occ=0.000000D+00 E= 2.914997D+00 Symmetry=b3u
MO Center= -1.7D-14, -8.9D-13, 1.7D-17, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 6.046093 4 C s 75 -6.046093 5 C s
39 -4.627799 3 C s 93 4.627799 6 C s
111 4.627799 7 C s 165 -4.627799 10 C s
3 -4.060725 1 C s 21 4.060725 2 C s
129 -4.060725 8 C s 147 4.060725 9 C s
Vector 210 Occ=0.000000D+00 E= 2.923254D+00 Symmetry=ag
MO Center= 3.9D-13, -2.9D-14, -2.0D-18, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.784979 1 C s 33 1.784979 2 C s
141 1.784979 8 C s 159 1.784979 9 C s
51 -1.391474 3 C s 105 -1.391474 6 C s
123 -1.391474 7 C s 177 -1.391474 10 C s
70 0.788263 4 C px 88 -0.788263 5 C px
Vector 211 Occ=0.000000D+00 E= 2.951729D+00 Symmetry=b3u
MO Center= -2.1D-13, 4.6D-14, -3.0D-18, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 4.648425 1 C s 33 -4.648425 2 C s
141 4.648425 8 C s 159 -4.648425 9 C s
61 4.468175 4 C px 79 4.468175 5 C px
69 3.578625 4 C s 87 -3.578625 5 C s
57 3.422909 4 C s 75 -3.422909 5 C s
Vector 212 Occ=0.000000D+00 E= 3.015309D+00 Symmetry=b1g
MO Center= 3.3D-14, 1.7D-12, -1.9D-18, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.318868 4 C py 80 -2.318868 5 C py
53 -2.039276 3 C py 107 2.039276 6 C py
125 2.039276 7 C py 179 -2.039276 10 C py
39 1.723884 3 C s 93 -1.723884 6 C s
111 1.723884 7 C s 165 -1.723884 10 C s
Vector 213 Occ=0.000000D+00 E= 3.107792D+00 Symmetry=b1g
MO Center= -7.0D-14, -5.5D-13, 4.7D-18, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.272963 1 C px 34 1.272963 2 C px
142 -1.272963 8 C px 160 -1.272963 9 C px
53 -1.262401 3 C py 107 1.262401 6 C py
125 1.262401 7 C py 179 -1.262401 10 C py
51 0.937444 3 C s 105 -0.937444 6 C s
Vector 214 Occ=0.000000D+00 E= 3.145971D+00 Symmetry=b2u
MO Center= 2.7D-14, 1.0D-12, -1.3D-18, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.980692 3 C s 105 3.980692 6 C s
123 -3.980692 7 C s 177 -3.980692 10 C s
15 -2.377119 1 C s 33 -2.377119 2 C s
141 2.377119 8 C s 159 2.377119 9 C s
52 1.527759 3 C px 106 -1.527759 6 C px
Vector 215 Occ=0.000000D+00 E= 3.171906D+00 Symmetry=ag
MO Center= 1.8D-14, -1.0D-12, -8.0D-19, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -2.554612 4 C s 87 -2.554612 5 C s
51 2.445035 3 C s 105 2.445035 6 C s
123 2.445035 7 C s 177 2.445035 10 C s
15 -1.170386 1 C s 33 -1.170386 2 C s
141 -1.170386 8 C s 159 -1.170386 9 C s
Vector 216 Occ=0.000000D+00 E= 3.265746D+00 Symmetry=b3u
MO Center= 4.0D-14, -1.4D-13, 8.2D-19, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.613985 1 C s 33 -2.613985 2 C s
141 2.613985 8 C s 159 -2.613985 9 C s
69 2.364468 4 C s 87 -2.364468 5 C s
61 -1.582716 4 C px 79 -1.582716 5 C px
57 -1.205491 4 C s 75 1.205491 5 C s
Vector 217 Occ=0.000000D+00 E= 3.557403D+00 Symmetry=b3u
MO Center= -1.7D-14, 9.5D-14, 1.7D-18, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 -2.442054 4 C s 75 2.442054 5 C s
15 2.400342 1 C s 33 -2.400342 2 C s
141 2.400342 8 C s 159 -2.400342 9 C s
69 2.349275 4 C s 87 -2.349275 5 C s
3 1.382879 1 C s 21 -1.382879 2 C s
Vector 218 Occ=0.000000D+00 E= 3.674693D+00 Symmetry=b1g
MO Center= -1.2D-14, -2.3D-13, 6.5D-19, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.178404 3 C s 93 -2.178404 6 C s
111 2.178404 7 C s 165 -2.178404 10 C s
3 1.983016 1 C s 21 -1.983016 2 C s
129 -1.983016 8 C s 147 1.983016 9 C s
62 1.878263 4 C py 80 -1.878263 5 C py
center of mass
--------------
x = -0.00000000 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
1465.252583850780 0.000000000000 0.000000000000
0.000000000000 578.544693218966 0.000000000000
0.000000000000 0.000000000000 2043.797277069747
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -34.000000 -34.000000 68.000000
1 1 0 0 0.000000 0.000000 0.000000 -0.000000
1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000
1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 2 0 0 -38.484284 -191.430434 -191.430434 344.376583
2 1 1 0 0.000000 0.000000 0.000000 -0.000000
2 1 0 1 0.000000 0.000000 0.000000 0.000000
2 0 2 0 -38.315495 -431.382277 -431.382277 824.449059
2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 0 2 -48.300831 -24.150415 -24.150415 0.000000
Line search:
step= 1.00 grad=-1.2D-06 hess= 5.2D-07 energy= -385.445329 mode=accept
new step= 1.00 predicted energy= -385.445329
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 4
--------
Geometry "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 0.70924802 -2.43120957 0.00000000
2 C 6.0000 -0.70924802 -2.43120957 0.00000000
3 C 6.0000 -1.40180472 -1.24463830 0.00000000
4 C 6.0000 -0.71275413 0.00000000 0.00000000
5 C 6.0000 0.71275413 0.00000000 0.00000000
6 C 6.0000 1.40180472 -1.24463830 0.00000000
7 C 6.0000 1.40180472 1.24463830 0.00000000
8 C 6.0000 0.70924802 2.43120957 0.00000000
9 C 6.0000 -0.70924802 2.43120957 0.00000000
10 C 6.0000 -1.40180472 1.24463830 0.00000000
11 H 1.0000 1.24838773 -3.37933171 0.00000000
12 H 1.0000 -1.24838773 -3.37933171 0.00000000
13 H 1.0000 -2.49354308 -1.24016585 0.00000000
14 H 1.0000 2.49354308 -1.24016585 0.00000000
15 H 1.0000 2.49354308 1.24016585 0.00000000
16 H 1.0000 1.24838773 3.37933171 0.00000000
17 H 1.0000 -1.24838773 3.37933171 0.00000000
18 H 1.0000 -2.49354308 1.24016585 0.00000000
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 457.3480006980
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 0.0000000000
Symmetry information
--------------------
Group name D2h
Group number 26
Group order 8
No. of unique centers 5
Symmetry unique atoms
1 3 4 11 13
NWChem DFT Module
-----------------
naphthalene in ma-SVP basis set
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C ma-svp 8 18 4s3p1d
H ma-svp 3 5 2s1p
Symmetry analysis of basis
--------------------------
ag 43
au 13
b1g 38
b1u 16
b2g 16
b2u 38
b3g 13
b3u 43
The DFT is already converged
Total DFT energy = -385.445328846270
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 18
No. of electrons : 68
Alpha electrons : 34
Beta electrons : 34
Charge : 0
Spin multiplicity: 1
Use of symmetry is: on ; symmetry adaption is: on
Maximum number of iterations: 50
AO basis - number of functions: 220
number of shells: 104
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 237
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters 50 iters 50 iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
naphthalene in ma-SVP basis set
charge = 0.00
wavefunction = closed shell
Using symmetry
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 1.340284 -4.594320 0.000000 0.000024 0.000033 0.000000
2 C -1.340284 -4.594320 0.000000 -0.000024 0.000033 0.000000
3 C -2.649027 -2.352025 0.000000 0.000043 -0.000002 0.000000
4 C -1.346910 0.000000 0.000000 -0.000047 0.000000 0.000000
5 C 1.346910 0.000000 0.000000 0.000047 0.000000 -0.000000
6 C 2.649027 -2.352025 0.000000 -0.000043 -0.000002 0.000000
7 C 2.649027 2.352025 0.000000 -0.000043 0.000002 0.000000
8 C 1.340284 4.594320 0.000000 0.000024 -0.000033 0.000000
9 C -1.340284 4.594320 0.000000 -0.000024 -0.000033 0.000000
10 C -2.649027 2.352025 0.000000 0.000043 0.000002 0.000000
11 H 2.359111 -6.386011 0.000000 -0.000004 -0.000013 0.000000
12 H -2.359111 -6.386011 0.000000 0.000004 -0.000013 0.000000
13 H -4.712113 -2.343574 0.000000 -0.000008 0.000009 0.000000
14 H 4.712113 -2.343574 0.000000 0.000008 0.000009 0.000000
15 H 4.712113 2.343574 0.000000 0.000008 -0.000009 0.000000
16 H 2.359111 6.386011 0.000000 -0.000004 0.000013 0.000000
17 H -2.359111 6.386011 0.000000 0.000004 0.000013 0.000000
18 H -4.712113 2.343574 0.000000 -0.000008 -0.000009 0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 1.56 |
----------------------------------------
| WALL | 0.00 | 1.56 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -385.44532885 -6.7D-07 0.00003 0.00001 0.00051 0.00144 37.4
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.41850 0.00000
2 Stretch 1 6 1.37389 -0.00002
3 Stretch 1 11 1.09069 0.00001
4 Stretch 2 3 1.37389 -0.00002
5 Stretch 2 12 1.09069 0.00001
6 Stretch 3 4 1.42264 -0.00003
7 Stretch 3 13 1.09175 0.00001
8 Stretch 4 5 1.42551 0.00001
9 Stretch 4 10 1.42264 -0.00003
10 Stretch 5 6 1.42264 -0.00003
11 Stretch 5 7 1.42264 -0.00003
12 Stretch 6 14 1.09175 0.00001
13 Stretch 7 8 1.37389 -0.00002
14 Stretch 7 15 1.09175 0.00001
15 Stretch 8 9 1.41850 0.00000
16 Stretch 8 16 1.09069 0.00001
17 Stretch 9 10 1.37389 -0.00002
18 Stretch 9 17 1.09069 0.00001
19 Stretch 10 18 1.09175 0.00001
20 Bend 1 2 3 120.27049 -0.00000
21 Bend 1 2 12 119.62427 -0.00001
22 Bend 1 6 5 120.75993 0.00000
23 Bend 1 6 14 120.50521 0.00000
24 Bend 2 1 6 120.27049 -0.00000
25 Bend 2 1 11 119.62427 -0.00001
26 Bend 2 3 4 120.75993 0.00000
27 Bend 2 3 13 120.50521 0.00000
28 Bend 3 2 12 120.10524 0.00001
29 Bend 3 4 5 118.96958 0.00000
30 Bend 3 4 10 122.06085 -0.00000
31 Bend 4 3 13 118.73486 -0.00001
32 Bend 4 5 6 118.96958 0.00000
33 Bend 4 5 7 118.96958 0.00000
34 Bend 4 10 9 120.75993 0.00000
35 Bend 4 10 18 118.73486 -0.00001
36 Bend 5 4 10 118.96958 0.00000
37 Bend 5 6 14 118.73486 -0.00001
38 Bend 5 7 8 120.75993 0.00000
39 Bend 5 7 15 118.73486 -0.00001
40 Bend 6 1 11 120.10524 0.00001
41 Bend 6 5 7 122.06085 -0.00000
42 Bend 7 8 9 120.27049 -0.00000
43 Bend 7 8 16 120.10524 0.00001
44 Bend 8 7 15 120.50521 0.00000
45 Bend 8 9 10 120.27049 -0.00000
46 Bend 8 9 17 119.62427 -0.00001
47 Bend 9 8 16 119.62427 -0.00001
48 Bend 9 10 18 120.50521 0.00000
49 Bend 10 9 17 120.10524 0.00001
50 Torsion 1 2 3 4 0.00000 -0.00000
51 Torsion 1 2 3 13 180.00000 0.00000
52 Torsion 1 6 5 4 0.00000 0.00000
53 Torsion 1 6 5 7 180.00000 -0.00000
54 Torsion 2 1 6 5 0.00000 0.00000
55 Torsion 2 1 6 14 180.00000 -0.00000
56 Torsion 2 3 4 5 0.00000 0.00000
57 Torsion 2 3 4 10 180.00000 0.00000
58 Torsion 3 2 1 6 0.00000 -0.00000
59 Torsion 3 2 1 11 180.00000 -0.00000
60 Torsion 3 4 5 6 0.00000 -0.00000
61 Torsion 3 4 5 7 180.00000 0.00000
62 Torsion 3 4 10 9 180.00000 -0.00000
63 Torsion 3 4 10 18 0.00000 -0.00000
64 Torsion 4 3 2 12 180.00000 -0.00000
65 Torsion 4 5 6 14 180.00000 0.00000
66 Torsion 4 5 7 8 0.00000 -0.00000
67 Torsion 4 5 7 15 180.00000 -0.00000
68 Torsion 4 10 9 8 0.00000 0.00000
69 Torsion 4 10 9 17 180.00000 0.00000
70 Torsion 5 4 3 13 180.00000 -0.00000
71 Torsion 5 4 10 9 0.00000 -0.00000
72 Torsion 5 4 10 18 180.00000 0.00000
73 Torsion 5 6 1 11 180.00000 0.00000
74 Torsion 5 7 8 9 0.00000 -0.00000
75 Torsion 5 7 8 16 180.00000 -0.00000
76 Torsion 6 1 2 12 180.00000 0.00000
77 Torsion 6 5 4 10 180.00000 -0.00000
78 Torsion 6 5 7 8 180.00000 0.00000
79 Torsion 6 5 7 15 0.00000 0.00000
80 Torsion 7 5 4 10 -0.00000 0.00000
81 Torsion 7 5 6 14 0.00000 -0.00000
82 Torsion 7 8 9 10 0.00000 0.00000
83 Torsion 7 8 9 17 180.00000 -0.00000
84 Torsion 8 9 10 18 180.00000 -0.00000
85 Torsion 9 8 7 15 180.00000 0.00000
86 Torsion 10 4 3 13 0.00000 0.00000
87 Torsion 10 9 8 16 180.00000 0.00000
88 Torsion 11 1 2 12 0.00000 -0.00000
89 Torsion 11 1 6 14 0.00000 -0.00000
90 Torsion 12 2 3 13 0.00000 0.00000
91 Torsion 15 7 8 16 0.00000 0.00000
92 Torsion 16 8 9 17 -0.00000 0.00000
93 Torsion 17 9 10 18 0.00000 -0.00000
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -385.44532885 -6.7D-07 0.00003 0.00001 0.00051 0.00144 37.4
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.41850 0.00000
2 Stretch 1 6 1.37389 -0.00002
3 Stretch 1 11 1.09069 0.00001
4 Stretch 2 3 1.37389 -0.00002
5 Stretch 2 12 1.09069 0.00001
6 Stretch 3 4 1.42264 -0.00003
7 Stretch 3 13 1.09175 0.00001
8 Stretch 4 5 1.42551 0.00001
9 Stretch 4 10 1.42264 -0.00003
10 Stretch 5 6 1.42264 -0.00003
11 Stretch 5 7 1.42264 -0.00003
12 Stretch 6 14 1.09175 0.00001
13 Stretch 7 8 1.37389 -0.00002
14 Stretch 7 15 1.09175 0.00001
15 Stretch 8 9 1.41850 0.00000
16 Stretch 8 16 1.09069 0.00001
17 Stretch 9 10 1.37389 -0.00002
18 Stretch 9 17 1.09069 0.00001
19 Stretch 10 18 1.09175 0.00001
20 Bend 1 2 3 120.27049 -0.00000
21 Bend 1 2 12 119.62427 -0.00001
22 Bend 1 6 5 120.75993 0.00000
23 Bend 1 6 14 120.50521 0.00000
24 Bend 2 1 6 120.27049 -0.00000
25 Bend 2 1 11 119.62427 -0.00001
26 Bend 2 3 4 120.75993 0.00000
27 Bend 2 3 13 120.50521 0.00000
28 Bend 3 2 12 120.10524 0.00001
29 Bend 3 4 5 118.96958 0.00000
30 Bend 3 4 10 122.06085 -0.00000
31 Bend 4 3 13 118.73486 -0.00001
32 Bend 4 5 6 118.96958 0.00000
33 Bend 4 5 7 118.96958 0.00000
34 Bend 4 10 9 120.75993 0.00000
35 Bend 4 10 18 118.73486 -0.00001
36 Bend 5 4 10 118.96958 0.00000
37 Bend 5 6 14 118.73486 -0.00001
38 Bend 5 7 8 120.75993 0.00000
39 Bend 5 7 15 118.73486 -0.00001
40 Bend 6 1 11 120.10524 0.00001
41 Bend 6 5 7 122.06085 -0.00000
42 Bend 7 8 9 120.27049 -0.00000
43 Bend 7 8 16 120.10524 0.00001
44 Bend 8 7 15 120.50521 0.00000
45 Bend 8 9 10 120.27049 -0.00000
46 Bend 8 9 17 119.62427 -0.00001
47 Bend 9 8 16 119.62427 -0.00001
48 Bend 9 10 18 120.50521 0.00000
49 Bend 10 9 17 120.10524 0.00001
50 Torsion 1 2 3 4 0.00000 -0.00000
51 Torsion 1 2 3 13 180.00000 0.00000
52 Torsion 1 6 5 4 0.00000 0.00000
53 Torsion 1 6 5 7 180.00000 -0.00000
54 Torsion 2 1 6 5 0.00000 0.00000
55 Torsion 2 1 6 14 180.00000 -0.00000
56 Torsion 2 3 4 5 0.00000 0.00000
57 Torsion 2 3 4 10 180.00000 0.00000
58 Torsion 3 2 1 6 0.00000 -0.00000
59 Torsion 3 2 1 11 180.00000 -0.00000
60 Torsion 3 4 5 6 0.00000 -0.00000
61 Torsion 3 4 5 7 180.00000 0.00000
62 Torsion 3 4 10 9 180.00000 -0.00000
63 Torsion 3 4 10 18 0.00000 -0.00000
64 Torsion 4 3 2 12 180.00000 -0.00000
65 Torsion 4 5 6 14 180.00000 0.00000
66 Torsion 4 5 7 8 0.00000 -0.00000
67 Torsion 4 5 7 15 180.00000 -0.00000
68 Torsion 4 10 9 8 0.00000 0.00000
69 Torsion 4 10 9 17 180.00000 0.00000
70 Torsion 5 4 3 13 180.00000 -0.00000
71 Torsion 5 4 10 9 0.00000 -0.00000
72 Torsion 5 4 10 18 180.00000 0.00000
73 Torsion 5 6 1 11 180.00000 0.00000
74 Torsion 5 7 8 9 0.00000 -0.00000
75 Torsion 5 7 8 16 180.00000 -0.00000
76 Torsion 6 1 2 12 180.00000 0.00000
77 Torsion 6 5 4 10 180.00000 -0.00000
78 Torsion 6 5 7 8 180.00000 0.00000
79 Torsion 6 5 7 15 0.00000 0.00000
80 Torsion 7 5 4 10 -0.00000 0.00000
81 Torsion 7 5 6 14 0.00000 -0.00000
82 Torsion 7 8 9 10 0.00000 0.00000
83 Torsion 7 8 9 17 180.00000 -0.00000
84 Torsion 8 9 10 18 180.00000 -0.00000
85 Torsion 9 8 7 15 180.00000 0.00000
86 Torsion 10 4 3 13 0.00000 0.00000
87 Torsion 10 9 8 16 180.00000 0.00000
88 Torsion 11 1 2 12 0.00000 -0.00000
89 Torsion 11 1 6 14 0.00000 -0.00000
90 Torsion 12 2 3 13 0.00000 0.00000
91 Torsion 15 7 8 16 0.00000 0.00000
92 Torsion 16 8 9 17 -0.00000 0.00000
93 Torsion 17 9 10 18 0.00000 -0.00000
Geometry "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 0.70924802 -2.43120957 0.00000000
2 C 6.0000 -0.70924802 -2.43120957 0.00000000
3 C 6.0000 -1.40180472 -1.24463830 0.00000000
4 C 6.0000 -0.71275413 0.00000000 0.00000000
5 C 6.0000 0.71275413 0.00000000 0.00000000
6 C 6.0000 1.40180472 -1.24463830 0.00000000
7 C 6.0000 1.40180472 1.24463830 0.00000000
8 C 6.0000 0.70924802 2.43120957 0.00000000
9 C 6.0000 -0.70924802 2.43120957 0.00000000
10 C 6.0000 -1.40180472 1.24463830 0.00000000
11 H 1.0000 1.24838773 -3.37933171 0.00000000
12 H 1.0000 -1.24838773 -3.37933171 0.00000000
13 H 1.0000 -2.49354308 -1.24016585 0.00000000
14 H 1.0000 2.49354308 -1.24016585 0.00000000
15 H 1.0000 2.49354308 1.24016585 0.00000000
16 H 1.0000 1.24838773 3.37933171 0.00000000
17 H 1.0000 -1.24838773 3.37933171 0.00000000
18 H 1.0000 -2.49354308 1.24016585 0.00000000
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 457.3480006980
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 0.0000000000
Symmetry information
--------------------
Group name D2h
Group number 26
Group order 8
No. of unique centers 5
Symmetry unique atoms
1 3 4 11 13
Final and change from initial internal coordinates
--------------------------------------------------
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Change
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.41850 0.00391
2 Stretch 1 6 1.37389 0.00545
3 Stretch 1 11 1.09069 -0.00415
4 Stretch 2 3 1.37389 0.00545
5 Stretch 2 12 1.09069 -0.00415
6 Stretch 3 4 1.42264 0.00153
7 Stretch 3 13 1.09175 -0.00401
8 Stretch 4 5 1.42551 0.01542
9 Stretch 4 10 1.42264 0.00153
10 Stretch 5 6 1.42264 0.00153
11 Stretch 5 7 1.42264 0.00153
12 Stretch 6 14 1.09175 -0.00401
13 Stretch 7 8 1.37389 0.00545
14 Stretch 7 15 1.09175 -0.00401
15 Stretch 8 9 1.41850 0.00391
16 Stretch 8 16 1.09069 -0.00415
17 Stretch 9 10 1.37389 0.00545
18 Stretch 9 17 1.09069 -0.00415
19 Stretch 10 18 1.09175 -0.00401
20 Bend 1 2 3 120.27049 -0.17008
21 Bend 1 2 12 119.62427 0.60524
22 Bend 1 6 5 120.75993 0.50508
23 Bend 1 6 14 120.50521 -0.37204
24 Bend 2 1 6 120.27049 -0.17008
25 Bend 2 1 11 119.62427 0.60524
26 Bend 2 3 4 120.75993 0.50508
27 Bend 2 3 13 120.50521 -0.37204
28 Bend 3 2 12 120.10524 -0.43516
29 Bend 3 4 5 118.96958 -0.33500
30 Bend 3 4 10 122.06085 0.67001
31 Bend 4 3 13 118.73486 -0.13304
32 Bend 4 5 6 118.96958 -0.33500
33 Bend 4 5 7 118.96958 -0.33500
34 Bend 4 10 9 120.75993 0.50508
35 Bend 4 10 18 118.73486 -0.13304
36 Bend 5 4 10 118.96958 -0.33500
37 Bend 5 6 14 118.73486 -0.13304
38 Bend 5 7 8 120.75993 0.50508
39 Bend 5 7 15 118.73486 -0.13304
40 Bend 6 1 11 120.10524 -0.43516
41 Bend 6 5 7 122.06085 0.67001
42 Bend 7 8 9 120.27049 -0.17008
43 Bend 7 8 16 120.10524 -0.43516
44 Bend 8 7 15 120.50521 -0.37204
45 Bend 8 9 10 120.27049 -0.17008
46 Bend 8 9 17 119.62427 0.60524
47 Bend 9 8 16 119.62427 0.60524
48 Bend 9 10 18 120.50521 -0.37204
49 Bend 10 9 17 120.10524 -0.43516
50 Torsion 1 2 3 4 0.00000 0.00000
51 Torsion 1 2 3 13 180.00000 0.00000
52 Torsion 1 6 5 4 0.00000 0.00000
53 Torsion 1 6 5 7 180.00000 0.00000
54 Torsion 2 1 6 5 0.00000 0.00000
55 Torsion 2 1 6 14 180.00000 0.00000
56 Torsion 2 3 4 5 0.00000 0.00000
57 Torsion 2 3 4 10 180.00000 0.00000
58 Torsion 3 2 1 6 0.00000 0.00000
59 Torsion 3 2 1 11 180.00000 0.00000
60 Torsion 3 4 5 6 0.00000 0.00000
61 Torsion 3 4 5 7 180.00000 0.00000
62 Torsion 3 4 10 9 180.00000 0.00000
63 Torsion 3 4 10 18 0.00000 0.00000
64 Torsion 4 3 2 12 180.00000 0.00000
65 Torsion 4 5 6 14 180.00000 0.00000
66 Torsion 4 5 7 8 0.00000 0.00000
67 Torsion 4 5 7 15 180.00000 0.00000
68 Torsion 4 10 9 8 0.00000 0.00000
69 Torsion 4 10 9 17 180.00000 0.00000
70 Torsion 5 4 3 13 180.00000 0.00000
71 Torsion 5 4 10 9 0.00000 0.00000
72 Torsion 5 4 10 18 180.00000 0.00000
73 Torsion 5 6 1 11 180.00000 0.00000
74 Torsion 5 7 8 9 0.00000 0.00000
75 Torsion 5 7 8 16 180.00000 0.00000
76 Torsion 6 1 2 12 180.00000 0.00000
77 Torsion 6 5 4 10 180.00000 0.00000
78 Torsion 6 5 7 8 180.00000 0.00000
79 Torsion 6 5 7 15 0.00000 0.00000
80 Torsion 7 5 4 10 -0.00000 0.00000
81 Torsion 7 5 6 14 0.00000 0.00000
82 Torsion 7 8 9 10 0.00000 0.00000
83 Torsion 7 8 9 17 180.00000 0.00000
84 Torsion 8 9 10 18 180.00000 0.00000
85 Torsion 9 8 7 15 180.00000 0.00000
86 Torsion 10 4 3 13 0.00000 0.00000
87 Torsion 10 9 8 16 180.00000 0.00000
88 Torsion 11 1 2 12 0.00000 0.00000
89 Torsion 11 1 6 14 0.00000 0.00000
90 Torsion 12 2 3 13 0.00000 0.00000
91 Torsion 15 7 8 16 0.00000 0.00000
92 Torsion 16 8 9 17 -0.00000 0.00000
93 Torsion 17 9 10 18 0.00000 0.00000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.68057 | 1.41850
3 C | 2 C | 2.59628 | 1.37389
4 C | 3 C | 2.68841 | 1.42264
5 C | 4 C | 2.69382 | 1.42551
6 C | 1 C | 2.59628 | 1.37389
6 C | 5 C | 2.68841 | 1.42264
7 C | 5 C | 2.68841 | 1.42264
8 C | 7 C | 2.59628 | 1.37389
9 C | 8 C | 2.68057 | 1.41850
10 C | 4 C | 2.68841 | 1.42264
10 C | 9 C | 2.59628 | 1.37389
11 H | 1 C | 2.06111 | 1.09069
12 H | 2 C | 2.06111 | 1.09069
13 H | 3 C | 2.06310 | 1.09175
14 H | 6 C | 2.06310 | 1.09175
15 H | 7 C | 2.06310 | 1.09175
16 H | 8 C | 2.06111 | 1.09069
17 H | 9 C | 2.06111 | 1.09069
18 H | 10 C | 2.06310 | 1.09175
------------------------------------------------------------------------------
number of included internuclear distances: 19
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 6 C | 120.27
2 C | 1 C | 11 H | 119.62
6 C | 1 C | 11 H | 120.11
1 C | 2 C | 3 C | 120.27
1 C | 2 C | 12 H | 119.62
3 C | 2 C | 12 H | 120.11
2 C | 3 C | 4 C | 120.76
2 C | 3 C | 13 H | 120.51
4 C | 3 C | 13 H | 118.73
3 C | 4 C | 5 C | 118.97
3 C | 4 C | 10 C | 122.06
5 C | 4 C | 10 C | 118.97
4 C | 5 C | 6 C | 118.97
4 C | 5 C | 7 C | 118.97
6 C | 5 C | 7 C | 122.06
1 C | 6 C | 5 C | 120.76
1 C | 6 C | 14 H | 120.51
5 C | 6 C | 14 H | 118.73
5 C | 7 C | 8 C | 120.76
5 C | 7 C | 15 H | 118.73
8 C | 7 C | 15 H | 120.51
7 C | 8 C | 9 C | 120.27
7 C | 8 C | 16 H | 120.11
9 C | 8 C | 16 H | 119.62
8 C | 9 C | 10 C | 120.27
8 C | 9 C | 17 H | 119.62
10 C | 9 C | 17 H | 120.11
4 C | 10 C | 9 C | 120.76
4 C | 10 C | 18 H | 118.73
9 C | 10 C | 18 H | 120.51
------------------------------------------------------------------------------
number of included internuclear angles: 30
==============================================================================
Task times cpu: 37.4s wall: 37.4s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
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 26 66
current total bytes 0 0
maximum total bytes 269605720 26241512
maximum total K-bytes 269606 26242
maximum total M-bytes 270 27
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
and R. J. Harrison
"NWChem: Past, present, and future
J. Chem. Phys. 152, 184102 (2020)
doi:10.1063/5.0004997
AUTHORS
-------
E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, D. Mejia-Rodriguez,
N. P. Bauman, A. Panyala, R. J. Harrison, M. Valiev, W. A. de Jong,
T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond,
J. Autschbach, R. de P. Soares, A. Kunitsa, K. Bhaskaran-Nair, J. Brabec,
K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, R. Goswami,
A. Woods, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
A. Fonari, M. J. Williamson, J. R. Rehr, M. Dupuis, D. Silverstein,
D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken,
A. Vazquez-Mayagoitia, 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. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski,
J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel,
M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess,
J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. T. Wong, Z. Zhang.
Total times cpu: 37.5s wall: 37.5s
Reference in a new issue View git blame Copy permalink